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mode 100755 tools/moltemplate/moltemplate/scripts/moltemplate.sh delete mode 100755 tools/moltemplate/moltemplate/ttree.py delete mode 100644 tools/moltemplate/moltemplate/ttree_lex.py delete mode 100644 tools/moltemplate/moltemplate/ttree_matrix_stack.py delete mode 100755 tools/moltemplate/moltemplate/ttree_render.py delete mode 100644 tools/moltemplate/setup.cfg delete mode 100644 tools/moltemplate/setup.py diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt index 4002e471cf..af9fd4298c 100644 --- a/doc/src/Tools.txt +++ b/doc/src/Tools.txt @@ -391,15 +391,16 @@ definition file. This tool was used to create the system for the moltemplate tool :h4,link(moltemplate) -The moltemplate sub-directory contains a Python-based tool for -building molecular systems based on a text-file description, and -creating LAMMPS data files that encode their molecular topology as -lists of bonds, angles, dihedrals, etc. See the README.TXT file for -more information. +The moltemplate sub-directory contains instructions for installing +moltemplate, a Python-based tool for building molecular systems based +on a text-file description, and creating LAMMPS data files that encode +their molecular topology as lists of bonds, angles, dihedrals, etc. +See the README.txt file for more information. This tool was written by Andrew Jewett (jewett.aij at gmail.com), who supports it. It has its own WWW page at "http://moltemplate.org"_http://moltemplate.org. +The latest sources can be found "on its GitHub page"_https://github.com/jewettaij/moltemplate/releases :line diff --git a/tools/README b/tools/README index e766e935b3..6bf7d6b878 100644 --- a/tools/README +++ b/tools/README @@ -31,7 +31,7 @@ lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz matlab MatLab scripts for post-processing LAMMPS output micelle2d create a data file of small lipid chains in solvent -moltemplate Moltemplate builder program +moltemplate Instructions for installing the Moltemplate builder program msi2lmp use Accelrys Insight code to setup LAMMPS input phonon post-process output of the fix phonon command polybond Python tool for programmable polymer bonding diff --git a/tools/moltemplate/.gitignore b/tools/moltemplate/.gitignore deleted file mode 100644 index d2053ce4dc..0000000000 --- a/tools/moltemplate/.gitignore +++ /dev/null @@ -1,180 +0,0 @@ -# from https://github.com/github/gitignore/blob/master/Python.gitignore - -# Byte-compiled / optimized / DLL files -__pycache__/ -*.py[cod] -*$py.class - -# C extensions -*.so - -# Distribution / packaging -.Python -env/ -build/ -develop-eggs/ -dist/ -downloads/ -eggs/ -.eggs/ -lib/ -lib64/ -parts/ -sdist/ -var/ -wheels/ -*.egg-info/ -.installed.cfg -*.egg - -# PyInstaller -# Usually these files are written by a python script from a template -# before PyInstaller builds the exe, so as to inject date/other infos into it. -*.manifest -*.spec - -# Installer logs -pip-log.txt -pip-delete-this-directory.txt - -# Unit test / coverage reports -htmlcov/ -.tox/ -.coverage -.coverage.* -.cache -nosetests.xml -coverage.xml -*,cover -.hypothesis/ - -# Translations -*.mo -*.pot - -# Django stuff: -*.log -local_settings.py - -# Flask stuff: -instance/ -.webassets-cache - -# Scrapy stuff: -.scrapy - -# Sphinx documentation -docs/_build/ - -# PyBuilder -target/ - -# Jupyter Notebook -.ipynb_checkpoints - -# pyenv -.python-version - -# celery beat schedule file -celerybeat-schedule - -# dotenv -.env - -# virtualenv -.venv/ -venv/ -ENV/ - -# Spyder project settings -.spyderproject - -# Rope project settings -.ropeproject - -# text-editor temporary files: -*~ - -# misc rubbish -deleteme* -DELETEME* - -######## files specific to moltemplate and lammps ######## - -# latex/bibtex temporary files for the moltemplate manual: -moltemplate_manual*.aux -moltemplate_manual*.bbl -moltemplate_manual*.blg -moltemplate_manual*.log -moltemplate_manual*.out -moltemplate_manual*.toc - -######## files created by running LAMMPS: ######## - -log.lammps -log.cite -traj*.lammpstrj - -######## files generated by running moltemplate: ######## - -system.data -system.in -system.in.init -system.in.settings -system.in.charges -system.psf -ttree_assignments.txt -output_ttree/ - -# Sections from the LAMMPS data file generated by moltemplate.sh -"Data Header"* -"Data Atoms"* -"Data Masses"* -"Data Velocities"* -"Data Bonds"* -"Data Bond List"* -"Data Bonds AtomId AtomId"* -"Data Angles"* -"Data Dihedrals"* -"Data Impropers"* -"Data Bond Coeffs"* -"Data Angle Coeffs"* -"Data Dihedral Coeffs"* -"Data Improper Coeffs"* -"Data Pair Coeffs"* -"Data PairIJ Coeffs"* - -# interactions-by-type (not id. This is not part of the LAMMPS standard.) -"Data Charge By Bond"* -"Data Bonds By Type"* -"Data Angles By Type"* -"Data Dihedrals By Type"* -"Data Impropers By Type"* - -# class2 data sections -"Data BondBond Coeffs"* -"Data BondAngle Coeffs"* -"Data MiddleBondTorsion Coeffs"* -"Data EndBondTorsion Coeffs"* -"Data AngleTorsion Coeffs"* -"Data AngleAngleTorsion Coeffs"* -"Data BondBond13 Coeffs"* -"Data AngleAngle Coeffs"* - -# sections for non-point-like particles: -"Data Ellipsoids"* -"Data Lines"* -"Data Triangles"* - -# periodic boundary conditions -"Data Boundary"* - -# Sections from the LAMMPS input script(s) generated by moltemplate.sh - -"In Init"* -"In Settings"* -"In Coords"* -"In Charges"* -#temporary file created by moltemplate.sh for storing coordinates -tmp_atom_coords.dat - diff --git a/tools/moltemplate/LICENSE.md b/tools/moltemplate/LICENSE.md deleted file mode 100644 index d04220dc5f..0000000000 --- a/tools/moltemplate/LICENSE.md +++ /dev/null @@ -1,29 +0,0 @@ -Modified BSD License (BSD-3-Clause) -==================== - -_Copyright © `2012`, `University of California, Santa Barbara`_ -_All rights reserved._ - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -1. Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. -2. Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. -3. Neither the name of the copyright holders nor the names of its - contributors may be used to endorse or promote products derived from - this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS†-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE -ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE -LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR -CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF -SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS -INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN -CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) -ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF -THE POSSIBILITY OF SUCH DAMAGE. diff --git a/tools/moltemplate/README.md b/tools/moltemplate/README.md deleted file mode 100644 index c0bcb28296..0000000000 --- a/tools/moltemplate/README.md +++ /dev/null @@ -1,104 +0,0 @@ -[![Build Status](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master)](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master) - -Moltemplate -=========== - -## Description - -Moltemplate is a *general* cross-platform text-based molecule builder for **LAMMPS** and **ESPResSo**. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It currently supports the **OPLS**, **COMPASS**, **AMBER**(GAFF,GAFF2), **MARTINI**, **SDK**, **LOPLS**(2015), and **TraPPE**(1998) force fields, and includes approximately 40 examples. (New force fields and examples are added continually by users.) - -## Typical usage - - moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt - -## Web page - -Documentation, examples, and supporting code can be downloaded at: - -http://www.moltemplate.org - -## Requirements - -Moltemplate requires the Bourne-shell, and a recent version of python -(2.7, 3.0 or higher), and can run on OS X, linux, or windows. (...if a -suitable shell environment has been installed. See below.) - - -## INSTALLATION INSTRUCTIONS - -This directory should contain 3 folders: - - moltemplate/ <-- source code and force fields - doc/ <-- the moltemplate reference manual - examples/ <-- examples built with moltemplate - -There are two ways to install moltemplate: - -## Installation using pip -If you are familiar with pip, then run the following command from within the directory where this README file is located: - - pip install . - -If you receive an error regarding permissions, then run pip with the "--user" argument: - - pip install . --user - -Make sure that your default pip install bin directory is in your PATH. (This is usually something like ~/.local/bin/ or ~/anaconda3/bin/. If you have installed anaconda, this will be done for you automatically.) Later, you can uninstall moltemplate using: - - pip uninstall moltemplate - -If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "*virtualenv*", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands: - - cd ~/moltemplate - virtualenv venv - source venv/bin/activate - pip install . - #(now do something useful with moltemplate...) - -(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate. -The *virtualenv* tool is -[explained in detail here](http://docs.python-guide.org/en/latest/dev/virtualenvs/)) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. - -## Manual installation: - -Alternatively, you can edit your $PATH environment variable manually to -include the subdirectory where the "moltemplate.sh" script is located, -as well as the subdirectory where most of the python scripts are located. -Suppose the directory with this README file is named "moltemplate" -and is located in your home directory: - -If you use the bash shell, typically you would edit your -`~/.profile`, `~/.bash_profile` or `~/.bashrc` files -to contain the following lines: - - export PATH="$PATH:$HOME/moltemplate/moltemplate" - export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" - -If you use the tcsh shell, typically you would edit your -`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines: - - setenv PATH "$PATH:$HOME/moltemplate/moltemplate" - setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" - -After making these changes, you may need to start a new terminal (shell) for the changes to take effect. If you do not know what a `PATH` environment variable is and are curious, read: - http://www.linfo.org/path_env_var.html -(I receive this question often.) - - -### WINDOWS installation suggestions - -You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer. If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" - -https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/ -https://msdn.microsoft.com/en-us/commandline/wsl/faq - -If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: - -https://sourceforge.net/p/lammps/mailman/message/32599824/ - -To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**. (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/)) - -## License - -Moltemplate is available under the terms of the open-source 3-clause BSD -license. (See `LICENSE.md`.) diff --git a/tools/moltemplate/README.txt b/tools/moltemplate/README.txt new file mode 100644 index 0000000000..ca6a013244 --- /dev/null +++ b/tools/moltemplate/README.txt @@ -0,0 +1,142 @@ + +Moltemplate +=========== + +## Description + +This folder used to contain a distribution of Moltemplate, a general purpose, +cross-platform, text-based molecule and topology builder for LAMMPS. +Moltemplate was originally conceived for building custom coarse-grained +molecular models, but it has since been generalized for all-atom simulations +as well. It currently supports the OPLS, COMPASS, AMBER(GAFF,GAFF2), +MARTINI, SDK, LOPLS(2015), and TraPPE(1998) force fields, and includes +(New force fields and examples are added continually through user +contributions). + +Moltemplate is now distributed via the pip python package manager, +or can be downloaded from http://www.moltemplate.org/download.html +or https://github.com/jewettaij/moltemplate/releases +The most up-to-date version is usually available through GitHub + +## Typical usage + + moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt + +## Web page + +Documentation, examples, and supporting code can be downloaded at: + +http://www.moltemplate.org + +## Requirements + +Moltemplate requires the Bourne-shell, and a recent version of python +(2.7, 3.0 or higher), and can run on OS X, linux, or windows. (...if a +suitable shell environment has been installed. See below.) + + +## INSTALLATION INSTRUCTIONS + +## Download / install via pip +If you have a working installation of "pip" and access to the internet, +you can download and install it into your home directory ($HOME/.local/bin +and the corresponding python package folders) simply by: + + pip install moltemplate --user + +If instead, you want a system-wide installation, you need superuser access, +e.g. via: + + sudo pip install moltemplate + +Updates to this distribution method are less frequent, than others, so if +you need a more recent version, you can download it as a .tar.gz or .zip +archive from the moltemplate home page or GitHub (see linke above). After +downloading an archive and unpacking it, you should have 3 folders. + + moltemplate/ <-- source code and force fields + doc/ <-- the moltemplate reference manual + examples/ <-- examples built with moltemplate + +From here on, you can use pip to install this downloaded version as well +by issuing the following command from within the top-level directory of +the unpacked source archive: + + pip install . --user + +If you want to install into a system folder, then you need to run pip with +superuser priviledges. e.g. with: + + sudo pip install . + +Make sure that your default pip install bin directory is in your PATH. +This is usually something like ~/.local/bin/ or ~/anaconda3/bin/. +If you have installed anaconda, this will be done for you automatically. +As you can see, this is mostly identical to the direct install with pip. + +Later, you can uninstall moltemplate using: + + pip uninstall moltemplate + +If you continue to run into difficulty, try installing moltemplate into +a temporary virtual environment by installing virtualenv, downloading +moltemplate (to "~/moltemplate" in the example below), and running +these commands: + + cd ~/moltemplate + virtualenv venv + source venv/bin/activate + pip install . + #(now do something useful with moltemplate...) + +(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand +every time you want to run moltemplate. +The *virtualenv* tool is explained in detail here: + +http://docs.python-guide.org/en/latest/dev/virtualenvs/ + +If all this fails, then try installing moltemplate by manually updating +your \$PATH environment variable. Instructions for doing that are included below. + +## Manual installation: + +Alternatively, after downloading and unpacking the moltemplate source archive, +you can edit your $PATH environment variable manually to include the subdirectory +where the "moltemplate.sh" script is located, as well as the subdirectory where +most of the python scripts are located. +Suppose the top-level directory of the unpacked archive "moltemplate" +and is located in your home directory: + +If you use the bash shell, typically you would edit your +`~/.profile`, `~/.bash_profile` or `~/.bashrc` files +to contain the following lines: + + export PATH="$PATH:$HOME/moltemplate/moltemplate" + export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" + +If you use the tcsh shell, typically you would edit your +`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines: + + setenv PATH "$PATH:$HOME/moltemplate/moltemplate" + setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" + +After making these changes, you may need to start a new terminal (shell) for the changes to take effect. If you do not know what a `PATH` environment variable is and are curious, read: + http://www.linfo.org/path_env_var.html +(I receive this question often.) + + +### WINDOWS installation suggestions + +You can install both moltemplate and LAMMPS in windows, but you will +first need to install the BASH shell environment on your computer. +If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" + +https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/ +https://msdn.microsoft.com/en-us/commandline/wsl/faq + +If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: + +https://sourceforge.net/p/lammps/mailman/message/32599824/ + +To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**. (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/)) + diff --git a/tools/moltemplate/doc/moltemplate_manual.pdf b/tools/moltemplate/doc/moltemplate_manual.pdf deleted file mode 100644 index 54d8b132bfd5ad1e7f205f673f4754e2a9bdc283..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 764320 zcmY!laBR8|4K5=E1BLvgEG`=xF8z?of>Z^4|D>$ol3Xr*KLtYr11^2H z%%b8F1q(xCE`6WWy!4U`1w&JF0|hVu$>x-#7AfevM$@6s0ES za#h@#8-6?Qwwplh_3$&Z-yYg{^64ir7RNgh8caugZ?CBAWS*fE{_U7bxWe>Jch|q4 zsj7M3b!!7}-19eciqq0G=i6{;e$Y^o4D#x9xBKVfRp(Hra&o%L4-+-TLJyCYAKyJy zPWo_gF*RC?xKzjmPN-@L(3DxiQ^?`*C{020OE6awm$Rp%Q=-(QFPcIReYm<(PMvn| zRFMqqVc#KmT(DKn$f=D{)zO2)_eYw~%J;&bJQhz;l9#M5662I%c4)JBlqT{}f>}DG zz{xPRR;KC=u3hkQRj88gV9#9edxM+jtkuySWof5Nt91!X} z&c$f?a8=ii5+%#WID|?R zlMUwWt#&^i|MG{qv3W_2*YCBb)|!2tSnu%u{`qhASGO6uK7S``Q@=Ah=bpT>-K?s$ 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z*M9BRE7j_-`s|AvZ+G7NUH;Sex10V>-t9e{XDnZOwQOBd6zu(`{HV%OM-NqHO^ZvJ z*%kI%&G{aNyp3u-T3#!{aOpzyOiAr{^`It^TK*i3-wY)gS6_Xyae2UbNIfW0ntPT^ z;k$XV8*Z)UPJ0`+=IpNRHaVOyThGHT@ka~!!wFIfBGEjl`?hYcI%Zg?H2!k F69A(#TV4PF diff --git a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex deleted file mode 100644 index f8ce810fd5..0000000000 --- a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex +++ /dev/null @@ -1,5605 +0,0 @@ -\documentclass[11pt]{article} -%\documentclass[11pt,twocolumn,letterpaper]{article} -\setlength{\columnwidth}{8.6cm} -\setlength{\textheight}{23cm} -\setlength{\topmargin}{-0.8cm} -%\documentclass[11pt]{article} -\usepackage{textcomp} -\newcommand{\textapprox}{\raisebox{0.5ex}{\texttildelow}} -\usepackage{graphicx} -\usepackage{verbatim} -\usepackage{color} -\usepackage{url} -\usepackage{longtable} -\usepackage{hyperref} -%\usepackage{booktabs} -%\usepackage{amssymb,amsmath} -%\usepackage[dvips]{color, graphics, epsfig, graphicx} -\bibliographystyle{unsrt} -%\bibliographystyle{apsrev.bst} -%\topmargin 0mm -%\textheight 220mm -%\textwidth 160mm -%\oddsidemargin 5mm -%\mathsurround 2pt - -%\renewcommand{\textfraction}{0.10} -%\renewcommand{\topfraction}{0.85} -%\renewcommand{\bottomfraction}{0.65} -%\renewcommand{\floatpagefraction}{0.60} -%\renewcommand{\thetable}{\Roman{table}} - -%\setcounter{figure}{7} -%\setcounter{table}{8} - -\begin{document} - -\author{ - Andrew Jewett, \\ - MGL Lab (Scripps), Jensen Lab (Caltech), Shea Lab (UCSB) \\ -\includegraphics[height=0.3cm]{author_email.png} -} -\date \today - - -\title{Moltemplate Manual} - - - -\maketitle - - %This manual (like moltemplate) is under development. - -\tableofcontents - - %Additionally, several working examples of molecules created - %with moltemplate can be found in the ``examples/'' subdirectory - %(which is distributed with moltemplate). - %These were created to supplement the moltemplate documentation. - -\subsubsection*{Warning: This manual does not explain how to run ``active-matter'' simulations or use all-atom force fields.} -However numerous examples and README files are available to -demonstrate how to run these kinds of simulations. -Downloading these examples is \textit{highly recommended}. -(See section \ref{sec:installation}.) - -\section{Introduction} - - - -Moltemplate is a general molecule builder and force-field database system for LAMMPS. A simple file format has been created to store molecule definitions and force-fields (the LAMMPS-template format, “LTâ€). -LT files are templates containing \textit{all} of the text relevant to a particular molecule (including coordinates, bond-topology, angles, force-field parameters, constraints, groups and fixes). Moltemplate can then duplicate the molecule, customize it, and use it as a building-block for constructing larger, more complex molecules. (These molecules can be used to build even larger molecules.) Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be inserted, moved, deleted and/or replaced). - -Popular force-fields such as AMBER GAFF and OPLS-AA have been converted into LT format, allowing users to quickly create molecules using moltemplate. (With help, more popular force-fields can be converted.) This way moltemplate users can build a molecule by specifying only a list of atoms in the molecule and the bonds connecting them. End-users are not required to manually specify all of the force-field parameters. However they still have the freedom to easily customize individual interactions when needed. - %or generate all of its angle, dihedral, improper interactions manually. - -Moltemplate is extremely flexible. It supports all LAMMPS force-field styles and nearly all atom-styles (now and in the future). - - % OLD VERSION - %Moltemplate is a cross-platform text-based molecule builder for LAMMPS. It is typically used for building coarse-grained toy molecular models. Moltemplate users have access to (nearly) all of the standard and non-standard (custom, user-created) force-field and features available in LAMMPS. - % - %\textit{(Although optimized for LAMMPS, moltemplate is a general text manipulation tool which, in principle, could be used to generate topology and force-field files for other simulation programs. Please email \includegraphics[height=0.3cm]{author_email.png} if you want to attempt this.)} - % - %A file format has been created to store molecule definitions (the LAMMPS-template format, ``LT''). Typical ``.LT'' files contain atom coordinates, topology data (bonds), LAMMPS force-field data, and other LAMMPS settings (such as group definitions, fixes, and user-defined input files) for a type of molecule (or a molecular subunit). Molecules can be copied, combined, and linked together to define new molecules. (These can be used to define larger molecules.) - %%Unlimited levels of object composition, nesting, and inheritance are supported.) - %Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be moved, deleted and replaced). - - -Moltemplate requires the Bourne-shell, and a recent version of python (2.7 or 3.0 or higher), and can run on OS X, linux, or windows (if a suitable shell environment has been installed). -\textbf{A substantial amount of memory is needed} to run moltemplate. -For example, building a system of 1000000 atoms typically requires -between 3 and 12 GB of \textit{available} memory. -(This depends on the number of bonds, molecules, and angular interactions. - See section \ref{sec:limitations} for details.) -%Memory requirements are discussed in section \ref{sec:limitations}. - - %Moltemplate is a text-manipulation tool for generating - %input files for molecular dynamics simulation programs. - %Moltemplate has been optimized for constructing input files for LAMMPS. - %from constituent parts. - %Molecules are stored in a hierarchical, - %object-oriented, - %template-based file format (``.LT''). - % %using an object-oriented style - % %which can mimic many popular molecular file formats. - % %such as PDB, amber TOP, Gromacs TOP, - % %PSF files, and some limited xplor parameter files. - % %existing LAMMPS file formats. - %Typical ``.LT'' files contains LAMMPS force-field data, - %topology data, and other settings (such as fixes and groups) - %for any molecule or repeating subunit. - %These subunits can be combined together - %to build larger, more complicated systems. - %With unlimited levels of nesting, object composition, and inheritance, - %these objects can be combined to build - %elaborate heterogeneous molecular assemblies. - - -% %%Moltemplate can also be used to automatically detect -% %%topological relationships between bonded atoms and determine -% %%(the parameters of) the forces between them accordingly. -% %Moltemplate also extends basic LAMMPS functionality. -% %It can also be used to automatically detect -% %bonded many-body interactions (such as dihedrals), -% %and programmed to determine (the parameters of) -% %the forces between them according to atom and bond type. -% %This makes the LT-file format useful in general -% %for storing force-field parameters. -% -%LT files can also be used for storing force-fields -%for molecules whose topology has not yet been determined. -%Moltemplate automatically detects -% % topological relationships between bonded atoms and -%bonded many-body interactions (such as dihedrals), -%and can determine (the parameters of) -%the forces between them according to atom and bond type. -%Once a system's geometry and bonds have been specified, -%a user can apply completely different force fields to the existing system -%by loading a different LT file containing force-field parameters. -% - -\subsection{Converting \textit{LT files} to LAMMPS input/data files} -The moltemplate.sh program converts LT-files (which contain -molecule definitions) into complete LAMMPS input-scripts and data-files: -\begin{verbatim} -moltemplate.sh -atomstyle "full" system.lt -\end{verbatim} - or -\begin{verbatim} -moltemplate.sh -xyz coords.xyz -atomstyle "full" -vmd system.lt -\end{verbatim} -In the first example, the coordinates of the atoms in the -system are built from commands inside the "system.lt" file. -In the second example coordinates for the atoms are read from an XYZ-file, -and then invokes VMD to visualize the system just created. -(PDB-files and other coordinate formats are also supported. -Note: The "full" atom style was used in this example, but other -LAMMPS atom styles are supported, including hybrid styles.) - -Either of these commands will construct a LAMMPS data file and a -LAMMPS input script (and possibly one or more auxiliary input files), -which can be directly run in LAMMPS with minimal editing. - - -\subsection{Converting LAMMPS input/data files to \textit{LT files}} -Existing LAMMPS input/data files can be converted into - %lammps-template -``.LT'' files using the ``ltemplify.py'' utility. -(\textit{Some additional manual editing may be required. - See appendix \ref{sec:ltemplify}.}) - % Some manual editing of the resulting LT files may be required, - % especially when exotic or many-body pair\_styles are used.) - - -%\subsection*{Strengths} -%Moltemplate is especially useful for defining new, exotic -%coarse-grained molecular models natively from scratch. -%Molecules defined this way have access to (nearly) -%\textit{all} of the -% %extraordinary -% bewildering -%menu of features and force-fields -%available in LAMMPS. This includes custom LAMMPS features -%created by end-users (now and probably in the future). -% -% %The ``.LT'' file format is \textit{not} specific to LAMMPS and -% %can also be useful for generating other files which store molecular data. -% %LT files are text templates. -%LT files are very flexible and can mimic almost any text file format -%which uses simple numerical counters. -%End users can accommodate gradual changes in the LAMMPS input and data file -%formats by altering their own molecule templates -%as LAMMPS independently grows and evolves. - -%\subsection*{Limitations} -% %Little effort has yet been made to allow moltemplate.sh to read and write -% %simulation files from other programs. -%Moltemplate.sh was \textit{not} designed to work seamlessly with -%files from other simulation or visualization programs -%(although such functionality could be added). -%Moltemplate.sh does not provide a quick or convenient way to perform an -%all-atom simulation of proteins or nucleic-acids in an box of water -%(for example). -%Moltemplate has only limited support for generating molecular geometry -%and it does not have a graphical interface. -%For these tasks, external utilities are very helpful. - -\subsection*{Additional tools} -The VMD topotools plugin \cite{topotools} is useful for -converting PDB files into LAMMPS format. These files can then -be converted to ``LT'' format using the ``ltemplify.py'' utility. -VMD \cite{VMD} and topotools are also useful for visualizing -the data files created by moltemplate.sh -(See section \ref{sec:vmd_topotools}.) - %Documentation for doing this is included - %in the \textit{online examples} discussed below. - - %Pizza.py \cite{pizzapy}, has a utility for building 1-bead polymer melts. - -The PACKMOL \cite{packmol} program is useful for generating -coordinates of dense heterogeneous mixtures of molecules, -which can be read by moltemplate. -(The VMD ``solvate'' plugin may also be helpful.) - %There are many other utilities, - %graphical modeling programs, - %and numerous scripts (which are in various stages of maintenance) - %which may be useful for file format conversion, and - %pre-and-post processing and analysis. - %Many other tools exist (not covered here) which can convert file formats - %used by other molecular dynamics software programs into LAMMPS format. - -\subsection*{Examples} - - %When using ``moltemplate.sh'' it does not hurt to have - %a modest familiarity LAMMPS and it's file formats, - %because this mirrors the ``.LT'' file format described here. - -%This manual assumes users have some basic familiarity with LAMMPS. -%This manual explains in detail how to use moltemplate.sh to build LAMMPS -%files from scratch, -%but it does not discuss how to run LAMMPS -%or how to visualize the results. -%provides only a very brief overview -%of how to run simple simulations in LAMMPS -%(see sections \ref{sec:spce_example} and \ref{sec:run}), -%and it does not discuss how to visualize or analyze LAMMPS -%simulation trajectories. - - -This manual explains in detail how to use moltemplate.sh to build LAMMPS -files from scratch. -You will also need to learn how to \textit{run} -LAMMPS and visualize your results. -%(see sections \ref{sec:spce_example} and \ref{sec:run}), -%It is not a comprehensive reference for using LAMMPS. -%For users who are not familiar with LAMMPS, -Section \ref{sec:tutorial} contains a brief tutorial -which explains how to build a box of water using moltemplate and -visualize initial conformation, run LAMMPS, and then visualize the trajectory. -Several complete working examples (with images and readme files) -which can be downloaded and modified are available online at: -\url{http://moltemplate.org/visual_examples.html} -A more comprehensive list of examples is included in -the ``examples/'' subdirectory distributed with moltemplate. -%The official LAMMPS examples and user manual -%are also a valuable reference. -These examples are a good starting point for learning LAMMPS and moltemplate. - - -\subsection*{License} -Moltemplate.sh is publicly available at \url{http://moltemplate.org} -under the terms of the open-source 3-clause BSD license. -\url{http://www.opensource.org/licenses/BSD-3-Clause} - - - - - - - -% \subsubsection*{Using ``lttree.py'' instead of ``moltemplate.sh''} -% The format of an ``.LT'' file closely mimics the syntax in -% current LAMMPS data and input script files (as of early 2013). -% However LAMMPS file formats are constantly changing -% as users add their own custom features to LAMMPS. -% (In addition, there are some currently known limitations of -% moltemplate.sh, which are discussed in section \ref{sec:limitations}.) -% %However this file format must be flexible enough -% %to handle potentially radical syntax changes in the future. -% %End users who add new features to LAMMPS may also modify the syntax -% %of these input files, and will likely introduce new file formats. -% Consequently, we also provide several simple python scripts: -% %(which should remain useful when/if moltemplate.sh breaks) -% ``ttree.py'', ``lttree.py'', and ``nbody\_by\_type.py''. -% %\begin{list} -% %\item -% %``ttree.py'', is a general text manipulation -% %tool which prints out the text contained in the -% %``write()'' and ``write\_once()'', commands in an LT file, -% %and substitutes numerical values into the \$ and \@ variables -% %contained inside. -% %\item -% %``lttree.py'' is a variant of ``ttree.py'' -% % %understand LAMMPS atom\_style syntax and -% %which also generates atomic coordinates. -% %(It process the ``.move()'' and ``.rot()'' commands.) -% %\item -% %``nbody\_by\_type.py'' is a utility which generates -% %many-body bonded interactions between atoms automatically, -% %according to the atom and bond type. -% %(It processes the ``Data Angles By Type'', -% %``Data Dihedrals By Type'', and ``Data Impropers By Type'' sections.) -% %\end{list} -% The ``ttree.py'' program is a general text manipulation tool which -% should continue to work in the distant future, -% even if the LAMMPS syntax changes radically, and ``moltemplate.sh'' breaks. -% (``ttree.py'' is nearly identical to and supports all the -% command line options used by ``moltemplate.sh'', -% with the exception of ``-pdb'', ``-xyz'', and ``-raw''.) -% %However this tool is intentionally simple and ignorant about LAMMPS. -% %This allows programmers to add features to LAMMPS without ever -% %breaking the ``.LT'' file format. -% %(although you may have to sacrifice some convenience -% %that using moltemplate.sh provides). -% A tutorial for using these programs -% is provided in appendix \ref{sec:ttree}. - - - - -\section{Installation} -\label{sec:installation} - -There are two ways to install moltemplate: - -\subsubsection*{Installation Method 1 (pip)} - -\textit{If you are familiar with pip}, you can install -moltemplate by typing following command in the terminal/shell: - %from within outermost directory: -\begin{verbatim} -pip install moltemplate -\end{verbatim} -%\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.} (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.) -If you receive an error regarding permissions, then run pip this way instead: -\begin{verbatim} -pip install moltemplate --user -\end{verbatim} -Make sure that your default pip install bin directory is in your PATH. (This is usually something like \textapprox/.local/bin/ or \textapprox/anaconda3/bin/. If you have installed anaconda, your PATH should have been updated for you automatically.) Later, you can uninstall moltemplate using: -\begin{verbatim} -pip uninstall moltemplate -\end{verbatim} - -\textit{Note: There are is a large variety of detailed moltemplate examples -which will be omitted if you install moltemplate this way. -\textbf{Downloading the examples is strongly recommended.}} -You can do this either by using git: -\begin{verbatim} -git clone https://github.com/jewettaij/moltemplate ~/moltemplate -\end{verbatim} -or by visiting the \url{http://www.moltemplate.org} web site. -They will be in the ``examples'' subdirectory.) - -\textit{If you run into difficulty with pip}, then try installing -moltemplate into a temporary virtual environment -by installing ``virtualenv'', -%downloading moltemplate (to ``\textapprox/moltemplate'' in the example below), -and running these commands: -\begin{verbatim} -mkdir ~/moltemplate_v -cd ~/moltemplate_v -virtualenv venv -source venv/bin/activate -pip install moltemplate - #(now do something useful with moltemplate...) -\end{verbatim} -You will have to ``run source \textapprox/moltemplate\_v/venv/bin/activate'' beforehand whenver you want to run moltemplate again. If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. - - -\subsubsection*{Installation Method 2} - -Alternatively, you can download the moltemplate files and edit your -PATH variable manually to include -the subdirectory where the moltemplate.sh script is located -(typically ``\textapprox/moltemplate/moltemplate/scripts/''), as well as -the directory containing the most of the python scripts -(``\textapprox/moltemplate/moltemplate/''). - -\subsection*{Obtaining Moltemplate} -The most up-to-date version of moltemplate can be downloaded using git. -\begin{verbatim} -git clone https://github.com/jewettaij/moltemplate ~/moltemplate -\end{verbatim} -Later, you can update to the latest version of moltemplate using: -\begin{verbatim} -git pull -\end{verbatim} -Alternatively, you can also download moltemplate as a .tar.gz archive from -\url{http://www.moltemplate.org} -and can unpack it using: -\begin{verbatim} -tar -xzvf moltemplate_2017-8-22.tar.gz -\end{verbatim} -(The date will vary from version to version.) -Somewhat older versions of moltemplate are also bundled with the LAMMPS -source code and are located in the \textit{``tools''} subdirectory. - - -If you use the \textbf{bash} shell, typically you would edit your -\mbox{$\sim$/.bash\_profile}, -\mbox{$\sim$/.bashrc}, or -\mbox{$\sim$/.profile} files -and append the following lines: -\begin{verbatim} -export PATH="$PATH:$HOME/moltemplate/moltemplate" -export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" -\end{verbatim} -If instead you use the \textbf{tcsh} shell, typically you would edit your -\mbox{$\sim$/.login}, -\mbox{$\sim$/.cshrc}, or -\mbox{$\sim$/.tcshrc} files -and append the following lines: -\begin{verbatim} -setenv PATH "$PATH:$HOME/moltemplate/moltemplate" -setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" -\end{verbatim} - - - -\textit{Note: You may need to log out and then -log back in again for the changes to take effect.} - - -\subsubsection*{WINDOWS installation suggestions} - -You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer. If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" -\url{https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/} -For more details, see the WSL FAQ: -\url{https://msdn.microsoft.com/en-us/commandline/wsl/faq} -If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: -\url{https://sourceforge.net/p/lammps/mailman/message/32599824/} - -To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: nano, ne, emacs, vim, and jove. (Unfortunately, as of 2017-5-17, graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now. (\url{https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/}) - - -\pagebreak -\section{Quick reference \textit{(skip on first reading)}} - -\section*{ -\textit{Note: New users should skip to section \ref{sec:tutorial}} -} - - -\subsection{Moltemplate commands} - -%\begin{table} -\begin{longtable}[h]{l|p{9cm}} -\textbf{command} & \textbf{meaning} -\\ -\hline -\hline -\begin{tabular}[t]{l} -\\ -\textit{MolType} \textbf{\{} \\ -\\ -\hspace{0.35cm} \textit{content} ... \\ -\\ -\textbf{\}} \\ -\end{tabular} -& -Define a new type of molecule (or namespace) named \textit{MolType}. -The text enclosed in curly brackets (\textit{content}) -typically contains multiple write(), write\_once() -commands to define Atoms, Bonds, Angles, Coeffs, etc... -\textit{(If that molecule type exists already, -then this will append additional \textbf{content} to its definition.)} -\textbf{new} and \textbf{delete} commands can be used -to create or delete molecular subunits \textit{within} this molecule. -(See the \textit{SPCE}, \textit{Monomer}, and \textit{Butane} - molecules, and the \textit{TraPPE} namespace - defined in sections \ref{sec:spce_example}, \ref{sec:2bead}, - \ref{sec:inheritance}, \& \ref{sec:trappe}. -\\ -\hline -\textit{mol\_name} = \textbf{new} \textit{MolType} & -Create (instantiate) a copy of a molecule of type \textit{MolType} -and name it \textit{mol\_name}. -(See section \ref{sec:spce_example}.) -\\ -\hline -\textit{mol\_name} = \textbf{new} \textit{MolType}.\textit{xform()} & -Create a copy of a molecule and -apply coordinate transformation \textit{xform()} to its coordinates. -(See sections \ref{sec:coords_intro} and \ref{sec:xforms_table}.) -\\ -\hline -\textit{molecules} = - \textbf{new} \textit{MolType} [\textit{N}].\textit{xform()}& -Create \textit{N} copies of a molecule of type \textit{MolType} -and name them -\textit{molecules[0]}, \textit{molecules[1]}, \textit{molecules[2]}... -Coordinates in each successive copy are cumulatively transformed -according to \textit{xform()}. -(See sections \ref{sec:coords_intro}, \ref{sec:arrays+xform} -and \ref{sec:xforms_table}.) -Multidimensional arrays are also allowed. -(See section \ref{sec:multidimensional_arrays}.) -\\ -\hline -\begin{tabular}[t]{l} -\textit{molecules} = \textbf{new} \textit{MolType.xform1()} -\\ -\hspace{3.7cm} \textbf{[\textit{N}]}.\textit{xform2()} -\\ -\end{tabular} -& -Apply coordinate transformations (\mbox{\textit{xform1()}} -to \mbox{\textit{MolType}}, before making \textit{N} copies -of it while cumulatively applying \mbox{\textit{xform2()}}. -(See section \ref{sec:xform+arrays+xform} and \ref{sec:xform_order}.) -\\ -\hline -\begin{tabular}[t]{l} -\textit{molecules} = \textbf{new} -\\ - \hspace{0.6cm} \textbf{random}([\textit{M1.xf1()}, -\\ - \hspace{2.3cm} \textit{M2.xf2()}, -\\ - \hspace{2.3cm} \textit{M3.xf2()},...], -\\ - \hspace{2.25cm} [$p_1$, $p_2$, $p_3$,...], -\\ - \hspace{2.25cm} \textit{seed}) -\\ - \hspace{0.6cm} \textbf{[\textit{N}]}.\textit{xform()} -\end{tabular} -& -Generate an array of \textit{N} molecules randomly selected from -\mbox{\textit{M1,M2,M3,...}} -with probabilities \mbox{$p_1, p_2, p_3$...}, -using (optional) initial coordinate transformations -\textit{xf1(), xf2(), xf3, ...}, and applying transformation \textit{xform()} -cumulatively thereafter. -This also works with multidimensional arrays. -\textbf{You can directly specify the number of each type of molecule} -by replacing the list of probabilities \mbox{$[p_1, p_2, p_3\ldots]$}, -with a list of integers \mbox{$[n_1, n_2, n_3\ldots]$}. -(See sections \ref{sec:random_arrays} and \ref{sec:random_advanced}.) -\\ -\hline -\textit{NewMol} = \textit{OldMol} & -Create a new molecule \textbf{type} based on an existing molecule type. -Additional atoms (or bonds, etc...) can be added later to the new molecule -using \mbox{NewMol \{\textit{more\ content}...\}}. -(See section \ref{sec:molecule_customization}.) -\\ -\hline -\textit{NewMol} = \textit{OldMol}.\textit{xform()} -& -Create a new molecule \textbf{type} based on an existing molecule type, -and apply coordinate transformation \textit{xform()} to it. -(See section \ref{sec:molecule_customization}.) - % \textit{This feature is experimental as of 2012-9-28}.) -\\ -\hline - %\textit{NewMol} \textbf{inherits} \textit{Mol1} \textit{Mol2} \mbox{\{...\}} & -\begin{tabular}[t]{l} -\textit{NewMol} \textbf{inherits} \textit{Mol1} \textit{Mol2} ... \{ \\ -\\ -\hspace{0.35cm} \textit{additional content} ... \\ -\\ -\} \\ -\end{tabular} -& -Create a new molecule \textbf{type} based on multiple existing molecule types. -Atom types, bond types, angle types (etc) which are defined in -\textit{Mol1}, or \textit{Mol2}, ... are available inside the -new molecule. -\textit{Additional content} -(including more \textit{write()} or \textit{write\_once()} -or \textit{new} commands) -follows within the curly brackets. -(See sections \ref{sec:inheritance_intro}, -\ref{sec:inheritance}, and \ref{sec:multiple_inheritance}) -\\ -\hline -\textit{MolType}.\textit{xform()} -& -Apply the coordinate transform \textit{xform()} to the coordinates -of the atoms in all molecules of type \textit{MolType}. -(See section \ref{sec:molecule_customization}.) - % \textit{This feature is experimental as of 2012-9-28}.) -\\ -\hline -\textit{molecule}.\textit{xform()} -& -Apply the coordinate transform \textit{xform()} -to the coordinates in \textit{molecule}. -(Here \textit{molecule} refers to a specific instance or copy of - a particular molecule type. -See sections \ref{sec:custom_xform} and \ref{sec:coords_intro}.) -\\ -\hline -\textit{molecules}[\textit{range}].\textit{xform()} -& -Apply the coordinate transform \textit{xform()} -to the coordinates of molecules specified by -\mbox{\textit{molecule}[\textit{range}]}. -(This also works for multidimensional arrays. -See sections \ref{sec:array_wildcards_intro} and \ref{sec:custom_xform}.) -\\ -\hline -\textbf{delete} \textit{molecule} -& -Delete the \textit{molecule} instance. -(This command can appear inside a molecule's definition - to delete a specific molecular subunit within a molecule. In that case, - it will be carried out in every copy of that molecule type. - \textbf{delete} can also be used to delete specific - atoms, bonds, angles, dihedrals, and improper interactions.) -See section \ref{sec:delete}. -\\ -\hline -\textbf{delete} \textit{molecules}[\textit{range}] -& -Delete a range of molecules specified by -\mbox{\textit{molecule}[\textit{range}]}. -(This also works for multidimensional arrays. - See sections \ref{sec:delete} and \ref{sec:delete_holes}.) -\\ -\hline - %\mbox{write\_once}('\textit{file}') \mbox{$\{$\textit{text}\ldots$\}$} & -\begin{tabular}[t]{l} -\textbf{write\_once}('\textit{file}') \{ \\ -\hspace{0.35cm} \textit{text} ... \\ -\} \\ -\end{tabular} & -Write the text enclosed in curly brackets \mbox{$\{\ldots\}$} -to file \mbox{$file$}. -The \textit{text} can contain @variables which are replaced by integers. -(See sections \ref{sec:write} and \ref{sec:variables}.) -\\ -\hline - %\textit{write}('file') \mbox{$\{text\ldots{}\}$} & -\begin{tabular}[t]{l} -\textbf{write}('\textit{file}') $\{$ \\ -\hspace{0.35cm} \textit{text} ... \\ -$\}$ \\ -\end{tabular} & -Write the text enclosed in curly brackets \mbox{$\{\ldots\}$} -to file \textit{file}. -\textit{This is done every time a new copy of this molecule is -created using the ``new'' command.} -The \textit{text} can contain either @variables or \$variables -which will be replaced by integers. -(See sections \ref{sec:write} and \ref{sec:variables}.) -\\ -\hline -\multicolumn{2}{p{16.5cm}} { -Note: \textit{file} names beginning with ``Data '' or ``In '' -(such as ``Data Atoms'' or ``In Settings'') are inserted -into the relevant section of the LAMMPS data file or input script. -(See section \ref{sec:DataIn}.) -} -\\ -\hline -\textbf{include} \textit{file} -& -Insert the contents of file \textit{file} here. (Quotes optional.) -\\ -\hline -\textbf{import} \textit{file} -& -Insert the contents of file \textit{file} here, -preventing circular inclusions. -\textit{(recommended)} -\\ -\hline -\textbf{using namespace} \textit{X} -& -This enables you to refer to any of the molecule types, -defined within a \textbf{namespace} object (\textit{X} in this example), -\textit{without} needing to refer to these objects by their full path. - %(Unfortunately, atom types, or bond, angle, dihedral, or improper types - %must still be referred to explicitly, by their full path.) - %%(``Namespace objects'' are moltemplate objects containing - %% only molecule definitions.) -(This does not work for atom types. -See section \ref{sec:using_namespaces}.) -\\ -\hline -\begin{tabular}[t]{l} -\textbf{category} \textit{\$catname}($i_0$, $\Delta$) -\\ -or \\ -\textbf{category} \textit{@catname}($i_0$, $\Delta$) -\\ -\end{tabular} -& -Create a new variable category. -See section \ref{sec:custom_categories} for details. - %(Note: The round parenthesis containing the starting value, $i_0$, - % and the counter increment, $\Delta$, can be omitted.) -\\ -\hline -create\_var \{ \textit{variable} \} & -Create a variable specific to this molecule object. -(Typically this is used to create molecule-ID numbers, -for a molecule built from smaller components. -See section \ref{sec:2beadPolymer}.) -\\ -\hline -replace \{ \textit{oldvariable} \textit{newvariable} \} & -Allow alternate names for the same variable. This replaces all instances of \textit{oldvariable} with \textit{newvariable}. Both variable names must have a ``@'' prefix. This is typically used to reduce the length of long variables, for example to allow the shorthand ``@atom:C2'' to refer to ``@atom:C2\_bC2\_aC\_dC\_iC'' -\\ -\hline - \textbf{\#}\textit{commented text} & -All text following a ``\#'' character is treated as a comment and ignored. -\end{longtable} - -%\caption{List of moltemplate commands} -%\label{tab:commands} -%\end{table} - - - -%\pagebreak -\subsection{Common \$ and @ variables} - -(See section \ref{sec:variables} for details.) \\ -\begin{tabular}[h]{l|p{11cm}} -\textbf{variable type} & \textbf{meaning} -\\ -\hline -\hline -\$atom:\textit{name} & -A unique ID number assigned to atom \textit{name} in this molecule. -(Note: The \textit{:name} suffix can be omitted if the molecule -in which this variable appears only contains a single atom.) -%(This number is unique even if there are multiple copies of this molecule.) -\\ -\hline -@atom:\textit{type} & -A number which indicates an atom's \textit{type} - (typically used to lookup pair interactions.) -\\ -\hline -\$bond:\textit{name} & -A unique ID number assigned to bond \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule -in which this variable appears only contains a single bond.) -\\ -\hline -@bond:\textit{type} & -A number which indicates a bond's \textit{type} -\\ -\hline -\$angle:\textit{name} & -A unique ID number assigned to angle \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule -in which this variable appears only contains a single angle interaction.) -\\ -\hline -@angle:\textit{type} & -A number which indicates an angle's \textit{type} -\\ -\hline -\$dihedral:\textit{name} & -A unique ID number assigned to dihedral \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule in which -this variable appears only contains a single dihedral-angle interaction.) -\\ -\hline -@dihedral:\textit{type} & -A number which indicates a dihedral's \textit{type} -\\ -\hline -\$improper:\textit{name} & -A unique ID number assigned to improper \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule in which -this variable appears only contains a single improper interaction.) -\\ -\hline -@improper:\textit{type} & -A number which indicates an improper's \textit{type} -\\ -\hline -\$\textit{mol} \hspace{0.2cm} or \hspace{0.2cm} \$\textit{mol:.} & -This variable refers to the ID number of \textit{this} molecule object. -(See section \ref{sec:spce_example}. -Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}}) -\\ -\hline -\$\textit{mol:}... & -The ID number assigned to the molecule to which this object belongs -(if applicable). -See sections \ref{sec:2beadPolymer}, -\ref{sec:ellipsis_mol}, -%\ref{sec:paths}, -and appendix \ref{sec:adv_variable_syntax}. -\\ -\hline -\hline -\multicolumn{2}{p{16.5cm}} { -%Variable operations -\textit{The numbers assigned to each variable are saved in the \textbf{output\_ttree/ttree\_assignments.txt} file} -%See section \ref{sec:output_ttree}. -} -\\ -\hline -\hline -\multicolumn{2}{l} { -%Variable operations -\quad \textit{\textbf{Advanced variable usage}} -} -\\ -\hline -\textit{\$category}:\textbf{query}() -& -Query the current value of the counter in this \textit{\$category} -without incrementing it. -(The ``\textit{\$category}'' is usually either \textit{\$atom}, \textit{\$bond}, \textit{\$angle}, \textit{\$dihedral}, \textit{\$improper}, or \textit{\$mol}.) -This is useful for counting the number of -atoms, bonds, angles, molecules, etc... created so far. -\\ -\hline -\textit{@category}:\textbf{query}() -& -Query the current value of the counter in this \textit{@category} -without incrementing it. -(The ``\textit{@category}'' is usually either \textit{@atom}, \textit{@bond}, \textit{@angle}, \textit{@dihedral}, or \textit{@improper}.) -This is useful for counting the number of -atom types, bond types, angle types, etc... declared so far.) -\\ -\hline -\begin{tabular}[t]{l} -\textit{@\textbf{\{}category:variable\textbf{\}}} \ or \\ -\textit{\$\textbf{\{}category:variable\textbf{\}}} \\ -\end{tabular} -& -%Counter variables in a template need not be separated by whitespace, -%%and variable names may also contain spaces and other non-standard characters. -%In these cases, variables can be enclosed -%in curly-brackets \textit{\textbf{\{\}}}. -Curly-brackets, \textit{\textbf{\{\}}}, are used to refer to variables -with non-standard delimiters or whitespace characters. -(See section \ref{sec:vardetails}.) -\\ -\hline -\begin{tabular}[t]{l} -@\{category:\textit{type}.rjust(n)\} \ or \\ -@\{category:\textit{type}.ljust(n)\} \ or \\ -\$\{category:\textit{name}.rjust(n)\} \ or \\ -\$\{category:\textit{name}.ljust(n)\} -\end{tabular} -& -Print the counter variable in a right-justified or a left-justified text-field -of fixed width $n$ characters. -(This is useful for generating text files which require fixed-width columns.) -\\ -\hline -\end{tabular} - -%\vspace{0.5cm} - - - - - -\subsection{Coordinate transformations} -\label{sec:xforms_table} - -(See sections \ref{sec:coords_intro}) and \ref{sec:arrays+xform}) for details.) -\\ -\\ -%\begin{table} -\begin{tabular}[h]{l|p{10cm}} -\textbf{suffix} & \textbf{meaning} -\\ -\hline -\hline -\textit{.move(x,y,z)} & - Add numbers \mbox{\textit{(x,y,z)}} to the coordinates of every atom -\\ -\hline - \textit{.rot($\theta,x,y,z$)} & - Rotate atom coordinates - by angle $\theta$ around axis \mbox{\textit{(x,y,z)}} - passing through the origin. - (Dipole directions are also rotated.) -\\ -\hline -\textit{.rot($\theta,x,y,z,x_0,y_0,z_0$)} & - Rotate atom coordinates - by angle $\theta$ around axis pointing in the direction - \mbox{\textit{(x,y,z)}}, - passing through the point \mbox{$(x_0,y_0,z_0)$}. - (This point will be a \textit{fixed point}.) -\\ -\hline - \textit{.rotvv($v_{1x},v_{1y},v_{1z},v_{2x},v_{2y},v_{2z}$)} & - Rotate atom coordinates - with an angle which rotates the vector $\mathbf{v}_1$ to $\mathbf{v}_2$ - (around an axis perpendicular to both $\mathbf{v}_1$ and $\mathbf{v}_2$). - %$(v_{1x},v_{1y},v_{1z})$ to $(v_{2x},v_{2y},v_{2z})$ - If you supply 3 additional numbers $x_0,y_0,z_0$, the axis of rotation - will pass through this location. -\\ -\hline -\textit{.scale(ratio)} & -Multiply all atomic coordinates by \textit{ratio}. -\textit{(\textbf{Important:} The scale() command does not update force-field -parameters such as atomic radii or bond-lengths. Dipole magnitudes are affected.)} -\\ -\hline -\textit{.scale($x_r,y_r,z_r$)} & -Multiply \mbox{\textit{x, y, z}} coordinates by -\mbox{$x_r, y_r, z_r$}, respectively -\\ -\hline -\begin{tabular}[t]{l} -\textit{.scale(ratio,$x_0,y_0,z_0$)} \ or \\ -\textit{.scale($x_r,y_r,z_r,x_0,y_0,z_0$)} \\ -\end{tabular} -& -You can supply 3 optional additional arguments -\mbox{$x_0,y_0,z_0$} which specify the point around which -you want the scaling to occur. -(This point will be a \textit{fixed point}. - Of omitted, the origin is used.) -\\ -\hline -\begin{tabular}[t]{l} - \textit{.quat($a,b,c,d$)} \\ - \textit{.quat($a,b,c,d,x_0,y_0,z_0$)} \\ - \textit{.quatT($a,b,c,d$)} \\ - \textit{.quatT($a,b,c,d,x_0,y_0,z_0$)} \\ -\end{tabular} - & - Rotate atom coordinates by the rotation corresponding - to quaternion $a+b\mathbf{i}+c\mathbf{j}+b\mathbf{k}$ - (around \mbox{$(x_0,y_0,z_0)$}, if specified) - The \textit{.quatT(a,b,c,d)} variant performs the inverse rotation. - (Equivalent to \textit{.quat(a,-b,-c,-d)}.) - % Otherwise around $(0,0,0)$) -\\ -\hline -\multicolumn{2}{c} { -\textbf{ -\textit{Note:} -Multiple transformations can be chained together into a compound operation.} -} -\\ -\multicolumn{2}{c} { -(For example: \mbox{``$.scale(2.0).rotate(45.2,1,0,0).move(25.0,0,0)$''}) -} -\\ -\multicolumn{2}{c} { -These are evaluated from left-to-right. -(See section \ref{sec:arrays+xform}.) -} -\\ -\hline -\begin{tabular}[t]{l} - \\ -\textit{push}(rot(152.3,0.79,0.43,-0.52)) \\ -% \textit{push}(move(0.0,34.1,-8.7)) \\ -monomer1 = new Monomer \\ -% pop() -% \textit{push}(rotvv(-0.01,0.96,-0.3,0,0.2,-0.98)) \\ -\textit{push}(move(0.01,35.3,-10.1)) \\ -monomer2 = new Monomer \\ -% \textit{pop } \\ -\textit{pop}() \\ -\textit{pop}() \\ -\end{tabular} -& -Coordinate transformations introduced using the \textit{push()} command are applied to molecules instantiated later (using the \textit{new}) command, and remain in effect until they are removed using the \textit{pop()} command. (And transformations appearing in arrays accumulate as well, but do not need to be removed with \textit{pop()}.) -%The \textit{push()} and \textit{pop()} commands allow the user to control exactly how coordinate transformations accumulate. The \textit{pop()} command undoes the transformations introduced in the most recent \textit{push()} command. -In this example, the first transformation, ``rot()'', is applied to both ``monomer1'' and ``monomer2''. The last transformation, ``move()'', is applied after ``rot()'' and only acts on ``monomer2''. -\\ -\hline -\end{tabular} -%\caption{Coordinate Transformation Commands} -%\label{tab:transformation_commands} -%\end{table} - - - - -\subsection{moltemplate.sh command line arguments:} -\label{sec:args_table} -%\begin{table} -\begin{tabular}[h]{l|p{10cm}} -\textbf{argument} & \textbf{meaning} -\\ -\hline -\hline --atomstyle \textit{style} -& -Inform moltemplate which atom\_style you are using. -(\textit{style} is "full" by default). -Other styles like "molecular" or "hybrid full dipole" are supported. -For custom atom styles, you can also specify the list of column -names manually. For example: -\textbf{-atomstyle "molid x y z atomid atomtype mux muy muz"} -Atom styles should be enclosed in quotes ("). -\\ -\hline --raw coords.raw -& -Read all of the atomic coordinates from an external RAW file. -(RAW files are simple 3-column ASCII files contain X Y Z coordinates - for every atom, separated by spaces.) -\\ -\hline --xyz coords.xyz -& -Read all of the atomic coordinates from an external XYZ file -(XYZ files are 4-column ascii files in ATOMTYPE X Y Z format. - The first column, ATOMTYPE, is skipped. - The first line should contain the number of atoms. - The second line is skipped. See section \ref{sec:coords_intro}.) -\\ -\hline --pdb coords.pdb -& -Read all of the atomic coordinates from an external PDB file -(Periodic boundary conditions are also read, if present. - Atoms are sorted by the chainID, resID, insertCode, and atomID - fields on every line beginning with ``ATOM'' or ``HETATM''. - This order must match the order that the atoms appear in the data file. - See section \ref{sec:coords_intro}.) -\\ -\hline --a '\textit{variable} \textit{value}' -& -Assign \textit{variable} to \textit{value}. -(The \textit{variable} should begin with either a @ character - or a \$ character. - Single-quotes and a space separator are required. - See appendix \ref{sec:manual_assignment}.) -\\ -\hline --a bindings\_file' -& -The variables in column 1 of -\textit{bindings\_file} -(which is a text file) -will be assigned to -the values in column 2 of that file. -(This is useful when there are many variable assignments to make. -See appendix \ref{sec:manual_assignment}.) -% \$-variables should \textit{not} be preceded by \textbackslash\ in this case.) -\\ -\hline -\begin{tabular}[t]{l} --b '\textit{variable} \textit{value}' -\\ -\hspace{0.35cm} \textit{or} \\ --b \textit{bindings\_file} -\\ -\end{tabular} -& -Assign variables to values. -Unlike assignments made with ``-a'', -assignments made using ``-b'' -are non-exclusive. -(They may overlap with other variables in the same category. - See appendix \ref{sec:manual_assignment}.) -\\ -\hline - -\begin{tabular}[t]{l} --overlay-bonds -\\ --overlay-angles -\\ --overlay-dihedrals -\\ --overlay-impropers -\\ -\end{tabular} -& -By default moltemplate overwrites -duplicate bonded interactions which -involve the same set of atoms. -These flags disable that behavior. -This can be useful when you want to superimpose -multiple angular or dihedral forces on the same set of atoms -(eg. to enable more complex force fields). -\\ -\hline --nocheck & -Do \textit{not} check for common LAMMPS/moltemplate syntax errors. -(This might be useful when using moltemplate - with simulation software other than LAMMPS, - \textit{or} to build systems which need new non-standard LAMMPS features.) -\\ -\hline --checkff & -This forces moltemplate.sh to check that there -are valid angle and dihedral interactions defined for every -3 or 4 consecutively bonded atoms in the system -(defined in ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections). -\\ -\hline --vmd & -Invoke VMD after running moltemplate to view the system you have just created. -(VMD must be installed. - %This feature uses Axel Kohlmeyer's topotools plugin. - See sections \ref{sec:vmd_topotools}, \ref{sec:vmd_advanced} for details.) -\\ -\hline -%-import-path LOCATION -%& -%When a user imports an .LT file, moltemplate first looks in the directory -%where it was run, and then in the ``force\_fields'' subdirectory in the -%moltemplate installation. Additional directories can be appended using -%this command. (Multiple directories must be separated by ':' characters) -%This allows moltemplate to look for .LT files -%in other directories when using ``import''. -%(Multiple directories must be separated by ':' characters.) -%\\ -%\hline -\end{tabular} - -\begin{tabular}[h]{l|p{10cm}} -\hline -\begin{tabular}[t]{l} --dihedral-sym file.py -\\ --improper-sym file.py -\\ --bond-symmetry file.py -\\ --angle-symmetry file.py -\\ -\end{tabular} -& -Normally moltemplate.sh reorders the atoms in each bond, angle, dihedral, and improper interaction before writing them to the DATA file in order to help avoid duplicate interactions between the same atoms if listed in different but equivalent orders. Sometimes this is undesirable. \textit{\textbf{To disable this behavior, set ``file.py'' to ``None''.}} You can also manually choose alternate symmetry rules for unusual force fields. (Such as class2 force fields, dihedral\_style spherical, etc... For an example of the file format for ``file.py'', see the ``nbody\_Impropers.py'' file.) -\\ -\hline --allow-wildcards & -Allow the use of ``*'' and ``?'' characters within -``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', -and ``improper\_coeff'' commands. (Default) -\\ -\hline -\end{tabular} - - -\pagebreak - - - - -\section{Introductory tutorial} -\label{sec:tutorial} -\subsection*{\textit{Summary}} -\textit{Moltemplate is based on a very simple text generator (wrapper) which -repetitively copies short text fragments into one (or more) files -and keeps track of various kinds of counters.} - -LAMMPS is a powerful but complex program with many contributors. -Moltemplate is a front-end for LAMMPS. -Moltemplate users will have to tackle the same steep learning-curve -(and occasional bugs) that other LAMMPS users must face. - %Moltemplate is (intentionally) ignorant about LAMMPS - %and molecular dynamics in general. - %Gradually other features have been added to moltemplate.sh which make - %it somewhat more convenient for generating LAMMPS simulation files. -Moltemplate files (LT files) share the same file format and -syntax structure as LAMMPS DATA files and INPUT scripts. -%Moltemplate can understand some simple LAMMPS commands, -%and it will attempt to correct user mistakes. -Moltemplate will attempt to correct user mistakes, -however users must still learn -LAMMPS syntax and write LT files which obey it. -For users who are new to LAMMPS, the easiest way -to do this is to modify an existing example -(such as the water box example in this section). -(The official LAMMPS documentation -\url{http://lammps.sandia.gov/doc/Manual.html} -is an excellent reference to look up LAMMPS commands -you see in these examples that you are not familiar with.) - -%In addition to the examples here, there are more complex examples -%distributed with the moltemplate source code.} - - -\subsection{Simulating a box of water using moltemplate and LAMMPS} -\label{sec:spce_example} - -\begin{figure}[htbp] -\centering -\includegraphics[width=2.4cm]{single_water_LR.jpg} -\caption{ -\label{fig:single_water} -Coordinates of a single water molecule in our example. -(Atomic radii not to scale.) -} -\end{figure} - - Here we show an example of a lammps-template file for water. - %``.lt'' files can store topology and force-field settings in raw LAMMPS format. -(The settings shown here are borrowed from the simple-point-charge - \cite{Berendsen++StraatsmaJPhysChem1987} SPC/E model.) - %and can be overridden or modified by - %combining this LT file with other LT files.) -In addition to coordinates, topology and force-field settings, -``LT'' files can optionally include any other kind of LAMMPS settings -including SHAKE constraints, k-space settings, and even group definitions. - %\pagebreak -\begin{verbatim} -# (NOTE: Text following '#' characters are comments) -# -# file "spce_simple.lt" -# -# H1 H2 -# \ / -# O -# - -SPCE { - - ## Atom properties and molecular topology go in the various "Data ..." sections - - # We selected "atom_style full". That means we use this column format: - # atomID molID atomType charge coordX coordY coordZ - - write("Data Atoms") { - $atom:o $mol:. @atom:O -0.8476 0.0000000 0.000000 0.00000 - $atom:h1 $mol:. @atom:H 0.4238 0.8164904 0.5773590 0.00000 - $atom:h2 $mol:. @atom:H 0.4238 -0.8164904 0.5773590 0.00000 - } - - # Variables beginning with $ or @ will be replaced by numbers LAMMPS will - # eventually read. Each of the three atoms" will be assigned unique - # atomIDs (denoted here by "$atom:o", "$atom:h1", "$atom:h2"), even if - # they belong to different molecules. However, the atom types - # (denoted "@atom:O", "@atom:H") are shared for atoms in all molecules. - # All 3 atoms share same molID number (represeted here by "$mol:.") - # however that number is different for different water molecules. - - write_once("Data Masses") { - # atomType mass - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - # bondID bondType atomID1 atomID2 - $bond:oh1 @bond:OH $atom:o $atom:h1 - $bond:oh2 @bond:OH $atom:o $atom:h2 - } - - write("Data Angles") { - # angleID angleType atomID1 atomID2 atomID3 - $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 - } - - # --- Force-field parameters go in the "In Settings" section: --- - - write_once("In Settings") { - # -- Non-bonded (Pair) interactions -- - # atomType1 atomType2 parameter-list (epsilon, sigma) - pair_coeff @atom:O @atom:O 0.1553 3.166 - pair_coeff @atom:H @atom:H 0.0 2.058 - # (mixing rules determine interactions between types @atom:O and @atom:H) - - # -- Bonded interactions -- - # bondType parameter list (k_bond, r0) - bond_coeff @bond:OH 1000.00 1.0 - # angleType parameter-list (k_theta, theta0) - angle_coeff @angle:HOH 1000.0 109.47 - - # Group definitions and constraints can also go in the "In Settings" section - group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (lammps quirk: Remember to "unfix fSHAKE" during minimization.) - } - - # LAMMPS supports a large number of force-field styles. We must select - # which ones we need. This information belongs in the "In Init" section. - - write_once("In Init") { - units real # angstroms, kCal/mole, Daltons, Kelvin - atom_style full # select column format for Atoms section - pair_style lj/charmm/coul/long 9.0 10.0 10 # params needed: epsilon sigma - bond_style harmonic # parameters needed: k_bond, r0 - angle_style harmonic # parameters needed: k_theta, theta0 - kspace_style pppm 0.0001 # long-range electrostatics sum method - pair_modify mix arithmetic # using Lorenz-Berthelot mixing rules - } - -} # SPCE -\end{verbatim} -Words which are preceded by ``\$'' or ``@'' characters -are counter variables and will be replaced by integers. -(See section \ref{sec:variables} for details.) -Users can include SPCE water in their simulations using commands like these: -\begin{verbatim} -# -- file "system.lt" -- -import "spce_simple.lt" -wat = new SPCE [1000] -\end{verbatim} -You can now use ``moltemplate.sh'' to create simulation input files for LAMMPS -\begin{verbatim} -moltemplate.sh -pdb coords.pdb -atomstyle "full" system.lt -\end{verbatim} -This command will create lammps input files -for the molecular system described in ``system.lt'', -using the desired atom style (``full'' by default). -In this example, moltemplate is relying on an external file (``coords.pdb'') -to supply the atomic coordinates of the water molecules, as well as -the periodic boundary conditions. -Coordinates in XYZ format are also supported using ``-xyz coords.xyz''. - -\subsubsection*{\textit{Details}} -\textit{Note that since XYZ files lack boundary information, you must also - include a ``Boundary'' section in your ``.lt'' file, as demonstrated - in section \ref{sec:pbc}. - In both cases, the order of the atom types in a PDB or XYZ file - (after sorting) should match the order they are created by moltemplate - (which is determined by the order of the ``new'' commands - in the LT file). - Unfortunately this may require careful manual editing of the PDB or XYZ file.} - %(See appendix \ref{sec:order_customization} for instructions - % how to customize the order of moltemplate counting). - -\subsection{Coordinate generation} -\label{sec:coords_intro} -It is not necessary to provide a separate file with atomic coordinates. -It is more common to manually specify the location -(and orientation) of the molecules in your system using the - ``.move()'' and ``.rot()'' commands %for rigid-body movement -in the LT file itself -(discussed in section \ref{sec:coordinates}). -For example you can replace the line: -\begin{verbatim} -wat = new SPCE [1000] -\end{verbatim} -from the example above with 1000 lines: -\begin{verbatim} -wat1 = new SPCE -wat2 = new SPCE.move(3.450, 0.0, 0.0) -wat3 = new SPCE.move(6.900, 0.0, 0.0) -wat4 = new SPCE.move(10.35, 0.0, 0.0) - : : -wat1000 = new SPCE.move(34.50, 34.50, 34.50) -\end{verbatim} -Specifying geometry this way is tedious. -Alternatively, moltemplate has simple commands for arranging multiple -copies of a molecule in periodic, crystalline, toroidal, and helical -1-D, 2-D, and 3-D lattices. -For example, you can generate a simple cubic lattice of -10$\times$10$\times$10 water molecules -(with a 3.45 Angstrom spacing) -using a single command -(which in this example we split into multiple lines) -\begin{verbatim} -wat = new SPCE [10].move(0,0,3.45) - [10].move(0,3.45,0) - [10].move(3.45,0,0) -\end{verbatim} -(See section \ref{sec:coordinates} for more details and examples.) -This will create 1000 molecules with names like -``wat[0][0][0]'', ``wat[0][0][1]'',$\ldots$, ``wat[9][9][9]''. -You can always access individual atomIDs, molIDs, bondIDs, angleIDs, -and dihedralIDs (if present), for any molecule -elsewhere in your LT files using this notation: -``\$atom:wat[2][3][4]/h1'', -``\$bond:wat[0][5][1]/oh1'', -``\$angle:wat[2][8][3]/hoh'', -``\$mol:wat[0][1][2]''. -This allows you to define interactions which link -different molecules together (see section \ref{sec:coordinates}). - -A list of available coordinate transformations -is provided in section \ref{sec:xforms_table}. - -%\subsubsection*{Defining the simulation boundary} -\subsubsection*{Boundary Conditions:} -\label{sec:pbc} -LAMMPS simulations have finite volume and are usually periodic. -We must specify the dimensions of the simulation boundary -using the ``write\_once(``Data Boundary'')'' command. -\begin{verbatim} -write_once("Data Boundary") { - 0.0 34.5 xlo xhi - 0.0 34.5 ylo yhi - 0.0 34.5 zlo zhi -} -\end{verbatim} -This is usually specified in the outermost LT file -(``system.lt'' in this example). -\textit{(Note: Boundary conditions do not have to be rectangular -or even periodic. For triclinic cells, additional -``xy'', ``xz'', and ``yz'' tilt parameters can be added. - %The ``write\_once("In Init") { boundary p p f }'' command - %can be used to turn off periodicity in the Z-direction, for example. -For details, lookup the ``read\_data'' and ``boundary'' -commands in the official LAMMPS documentation.)} - -This system is shown in figure \ref{fig:spce_x_1000}a). -After you have specified the geometry, -then you can run moltemplate.sh this way: -\begin{verbatim} -moltemplate.sh -atomstyle "full" system.lt -\end{verbatim} - -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[width=5cm]{waterSPCEx1000_LR.jpg} -\textbf{b)} -\includegraphics[width=5cm]{waterSPCEx1000_t=25_LR.jpg} -\caption{ -\label{fig:spce_x_1000} -A box of 1000 water molecules (before and after pressure equilibration), -generated by moltemplate and visualized by VMD with the topotools plugin. -(The VMD console commands used for visualization were: -``topo readlammpsdata system.data full'', -``animate write psf system.psf'', -``pbc wrap -compound res -all'', and -``pbc box''. -See sections \ref{sec:vmd_topotools}, and \ref{sec:vmd_advanced} -for details. -} -\end{figure} - - %\subsubsection*{\textit{Non-periodic simulations}} - %The use of periodic boundary conditions in LAMMPS is optional. - %For example the ``boundary p p f'' command turns off - %periodic boundary conditions in the Z-direction. - % %When using LAMMPS, commands like this belong - % %near the beginning of a LAMMPS input script. - %In moltemplate.sh, these kinds of commands go in the ``In Init'' section: - %\begin{verbatim} - %write_once("In Init") { - % boundary p p f - %} - %\end{verbatim} - %Note that the simulation volume is still finite. - %(Currently, as of 2012-5-28, - % atoms which escape the simulation boundary are lost/destroyed.) - % %(Of course, you can always manually edit the LAMMPS input script - % % file that was generated by moltemplate.sh before running LAMMPS. - % % These files are explained below.) - -\subsection{Visualization using VMD \& topotools} -\label{sec:vmd_topotools} - -When you run moltemplate, it generates a LAMMPS \textit{data} file. -This file is usually called ``system.data''. -Geometric information, and bonded topology are stored in this file. -After you have run moltemplate, you should look at your system -to check it for mistakes. -Problems can easily occur with overlapping atoms (missing molecules), -periodic boundaries, incorrectly bonded atoms, incorrect rotation and movement. -Sometimes many iterations of running moltemplate and -visualization are necessary. - -\textit{Optional:} -If you have VMD installed, you can automatically visualize the system -you have just created automatically by invoking moltemplate with -the \textit{\textbf{-vmd}} command line argument. -(In other words invoke moltemplate.sh using \textit{moltemplate.sh -vmd} - instead of \textit{moltemplate.sh}. VMD must be installed.) -If you don't use the -vmd command line argument, you can always view the -system in VMD later manually. For instructions how to do that, -keep reading... - -Some very basic instructions how to use VMD are provided below: -\textit{(Note: These instructions were written for VMD 1.9 and topotools 1.2)} - %See appendix \ref{sec:vmd_advanced} for more details.) - -To view a \textit{data} file: -\begin{list}{} -\item a) start VMD -\item b) from the menu, select - \textbf{Extensions}$\rightarrow$\mbox{\textbf{Tk Console}} -\item c) enter: -\end{list} -\begin{verbatim} - topo readlammpsdata system.data full - animate write psf system.psf -\end{verbatim} -\begin{list}{} -\item The first command will display all of the atoms and bonds in your system -in VMD's 3-D window. (We use ``\textbf{full}'' because we are using the -``full'' atom\_style in this particular example. If you are using a different -atom\_style, then change the command above accordingly.) -\item The second command -%\begin{verbatim} -% \textit{``animate write psf system.psf''}, -%\end{verbatim} -will create a PSF file (``system.psf'') which will -be useful later for viewing a trajectory file created -during a LAMMPS simulation. -(See section \ref{sec:vmd_trajectory}.) -\end{list} - -Most likely, atoms and bonds will be represented by -ugly dots and lines by default. -To change the way molecules are displayed, control their color, -display periodic boundaries, and wrap atomic coordinates, -read the short VMD tutorial in appendix \ref{sec:vmd_advanced}. - -\textit{(Note: -As of 2012-12-18, -VMD does not have built-in support for exotic atom\_styles -such as ellipsoids and dipoles, but their are 3rd-party scripts, plugins -and settings you can use. Search the VMD and LAMMPS mailing lists -for help.}) - - - -\subsection{Running a LAMMPS simulation (after using moltemplate)} -\label{sec:run} -To run a simulation of one or more molecules, -LAMMPS requires an \textit{input script} and a \textit{data file}. -Input scripts typically contain -force field styles, parameters and run settings. -(They sometimes also contain atom coordinates.) -Data files typically contain atom coordinates and bonded topology data. -(They sometimes also contain force-field parameters.) - %LAMMPS does strictly not require users to supply a data file, but they - %are required for systems with nontrivial bonded molecular topology. - -Moltemplate will create the following files: -``system.data'', -``system.in'', -``system.in.init'', -``system.in.settings'', -(and possibly other files including ``system.in.coords''). -These are LAMMPS input/data files, and they can be run in LAMMPS -with minimal modification (see below). -The main input script file is named ``system.in'', and it usually contains -just three lines: -\begin{verbatim} -include "system.in.init" -read_data "system.data" -include "system.in.settings" -\end{verbatim} - -To \textit{run} a simulation, you will have to -edit this file in order to add a couple of run commands. -These commands tell LAMMPS about the simulation conditions -you want to use (temperature, pressure), -how long to run the simulation, -how to integrate the equations of motion, -and how to write the results to a file (file format, frequency, etc). -Moltemplate.sh can not do this for you. -Some simple examples (which you can paste into your input script) -are provided in the -\textit{online examples} -which can be downloaded from \url{http://moltemplate.org}. - %directories which are bundled with moltemplate. -(These example input scripts - typically have names like ``run.in.nvt'' and ``run.in.npt''.) -%below: - - In addition to the examples, an introduction to LAMMP -input scripts is provided at these links: -\url{http://lammps.sandia.gov/doc/Section_commands.html#cmd_1}. -\url{http://lammps.sandia.gov/doc/Section_howto.html} and -\url{http://lammps.sandia.gov/doc/Section_howto.html#howto_15} - - -Here is a list of basic input script commands -used in the moltemplate examples -(and links to their documentation): -\begin{list}{} -\item \textbf{run} \ -\url{http://lammps.sandia.gov/doc/run.html} -\item \textbf{timestep} \ -\url{http://lammps.sandia.gov/doc/timestep.html} -\item \textbf{thermo} \ \url{http://lammps.sandia.gov/doc/thermo.html} -\item \textbf{dump} \ \url{http://lammps.sandia.gov/doc/dump.html} -\item \textbf{read\_data} \ \url{http://lammps.sandia.gov/doc/read_data.html} -\item \textbf{restart} \ \url{http://lammps.sandia.gov/doc/restart.html} -\item \textbf{include} \ \url{http://lammps.sandia.gov/doc/include.html} -\item \textbf{fix nve} \ \url{http://lammps.sandia.gov/doc/fix_nve.html} -\item \textbf{fix nvt} \ \url{http://lammps.sandia.gov/doc/fix_nh.html} -\item \textbf{fix npt} \ \url{http://lammps.sandia.gov/doc/fix_nh.html} -\item \textbf{fix langevin} \ \url{http://lammps.sandia.gov/doc/fix_langevin.html} -\item \textbf{fix} \ \url{http://lammps.sandia.gov/doc/fix.html} -\item \textbf{group} \ \url{http://lammps.sandia.gov/doc/group.html} -\item \textbf{compute} \ \url{http://lammps.sandia.gov/doc/compute.html} -\item \textbf{print} \ \url{http://lammps.sandia.gov/doc/print.html} -\item \textbf{variable} \ \url{http://lammps.sandia.gov/doc/variable.html} -\item \textbf{rerun} \ \url{http://lammps.sandia.gov/doc/rerun.html} -\item \textbf{fix shake} \ \url{http://lammps.sandia.gov/doc/fix_shake.html} -\item \textbf{fix rigid} \ \url{http://lammps.sandia.gov/doc/fix_rigid.html} -\end{list} -In addition, all users should be familiar with the following commands: -(These appear in the ``In Init'' section of most LT files.) -\begin{list}{} -\item \textbf{atom\_style} \ \url{http://lammps.sandia.gov/doc/atom_style.html} -\item \textbf{pair\_style} \ \url{http://lammps.sandia.gov/doc/pair_style.html} -\item \textbf{bond\_style} \ \url{http://lammps.sandia.gov/doc/bond_style.html} -\item \textbf{angle\_style} \ \url{http://lammps.sandia.gov/doc/angle_style.html} -\end{list} - - -%\subsubsection{An overview of popular LAMMPS run settings} -% %Alternately you can -% %import or include this LT file -% %inside another LT file which has these run commands already. -% % containing the needed run settings. -% % to the end of this input script file, -% %OR include this file in a different input script file which has them. -%\begin{verbatim} -%# -- declare time step for numerical integration -- -%timestep 1.0 -%\end{verbatim} -%The Nose-Hoover thermostat \& barostat are popular for dense systems -%(typically liquids, solids, or liquid/solute mixtures). Choose between: -%\begin{verbatim} -%# -- run at constant temperature and pressure (Nose Hoover) -- -%fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 -%\end{verbatim} -%and -%\begin{verbatim} -%# -- ALTERNATELY run at constant temperature and volume (Nose Hoover) -- -%fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -%\end{verbatim} -%The user must also specify what kind of data they want to save, and how -%frequently they want to save it. Here are some simple examples: -%\begin{verbatim} -%thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -%thermo 500 # time interval for printing out "thermo" data -%dump 1 all custom 2000 traj.lammpstrj id mol type x y z ix iy iz -%\end{verbatim} -%Finally, you must specify the simulation duration. -%\begin{verbatim} -%run 200000 -%\end{verbatim} -% %A detailed description of these steps are not covered in this manual. -%If the starting geometry of your system is unfavorable (high energy) -%then numerical explosions may result (causing the infamous -%``Bond/Angle/Dihedral atoms missing on proc'' errors). -%To avoid this, you may want to insert a ``minimize'' command -%into your input script before the run command. -%\begin{verbatim} -%# -- minimize -- -%minimize 1.0e-5 1.0e-7 1000 10000 -%# (Note: Some fixes, for example "shake", interfere with the minimize command. -%# You can use the "unfix" command to disable them before minimization.) -%\end{verbatim} -%After these modifications, LAMMPS can then be run using: -%\begin{verbatim} -%lmp_linux -i system.in -%\end{verbatim} -%(Here we are assuming ``lmp\_linux'' is the name of your LAMMPS executable.) -%A detailed explanation of these commands -%can be found in the LAMMPS Users Manual. -% %\textit{(Simple examples of LAMMPS script commands may be found in -% %comments that appear at the end of ``system.in'' -% %files created by moltemplate.sh.)} -% %(More detailed explanation of these commands -% %can be found in the LAMMPS Users Manual.) -% -%Several examples of complete input scripts exist in the -%``examples'' section of the moltemplate web site at moltemplate.org. -% -%\subsubsection{Recommendations for dilute coarse-grained systems} -%\label{sec:runcg} -%The Nose-Hoover thermostats are a poor choice for -%dilute systems with a relatively small number of atoms -%(such as coarse-grained molecules in implicit solvent). -% %Note: Special care is required for \textit{coarse-grained} systems. -%(The Berendsen thermostat is also not recommended.) -%The Langevin thermostat is available in LAMMPS, -%however it (currently as of 2012-5) requires -%two ``fix'' commands, as shown below: -%\begin{verbatim} -%# -- run at constant volume using Langevin dynamics. -- -%fix fxlan all langevin 300.0 300.0 5000 48279 -%fix fxnve all nve # (needed by langevin) -%\end{verbatim} -%You may need to adjust the damping parameter (the 3rd numerical argument) -%to achieve efficient and physically reasonable dynamics -%\cite{Klimov+ThirumalaiPRL1997}. - - - - %More detailed instructions for running ``moltemplate.sh'' are provided - %in appendix \ref{sec:ttree_man_page}. - - %%%%%%% This comment is interesting (?), but no longer relevant: %%%%%% - %SPCE { - %# Note: This extra bracketed text augments (not overwrites) - %# the contents of "SPCE {}" defined in "spce_simple.lt". - %# Note: Here "@atom:O" and "@atom:H" refer to variables which were - %# originally defined in "spce_simple.lt". These variables will be - %# numbered consistently as if they belong to the same file - %} - %%%%%%%%%%%%%%%%%%%%% --Please Ignore -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%Later on when we build the final LAMMPS input and data files, -%data from the different files (``Data Atoms'', ``Data Bonds'', -%``In Init'', ``In Settings'', etc...) -%must be pasted together in the correct order according to LAMMPS conventions. -%This is a simple task that can be performed by the ``moltemplate'' script -%(included with ttree), -%or manually by the user, depending on their familiarity with LAMMPS. -%LAMMPS has a complex and diverse syntax because -%it supports a wide variety of force-field types. -%The commands above are \textit{raw} LAMMPS commands, -%augmented by ttree variables -%(like ``@atom:O'' and ``\$atom:o''), which are explained below. - - - %and/or CHARMM27 parameter files. - %We hope ttree is flexible enough that it should remain useful in the future, - %even if the LAMMPS input syntax changes radically. - - %\subsection{Before ttree} - %The ability to load and combine data from multiple different types of - %molecules together is missing from LAMMPS. - %\textit{Normally} LAMMPS users are required to manually assign unique - %id numbers to \textit{every} atom, bonded, 3-body, and 4-body interaction - %in the entire simulation. - %Each molecule is assigned a unique id number as well. - %For a system with 6000 water molecules, a user would be required to - %specify 18000 atom ids, 12000 bond ids, 6000 3-body angle ids - %and 6000 molecule ids. - %(This should not be done by hand.) - - -\subsection{Visualizing Trajectories} -\label{sec:vmd_trajectory} -After you have run a simulation in LAMMPS, there are several programs which -can visualize the system. -If you have saved your trajectory in LAMMPS ``dump'' format, -later you can view it in VMD \cite{VMD}. -For the purpose of viewing trajectories in LAMMPS, -I recommend using the following style of ``dump'' commands in the LAMMPS -input-script that you use when you run LAMMPS: -\begin{verbatim} -dump 1 all custom 1000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz -\end{verbatim} -(The ``all'' and ``1000'', refer to the atom selection and save interval, which may differ depending on the kind of simulation you are running. See \url{http://lammps.sandia.gov/doc/dump.html} for details.) - - -Once you have a dump file, you can view it in VMD using: -\begin{list}{} -\item a) Start VMD - From the menu in the upper-left, select - \textbf{File}$\rightarrow$\mbox{\textbf{New Molecule}} -\item b) Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) -\item c) Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory". - Click on \textbf{OK}. -\item d) Click on the \textbf{Load} button. -\end{list} - - -Again, to customize molecule appearance, -display periodic boundary conditions and wrap molecule coordinates, -see the commands discussed in appendix \ref{sec:vmd_advanced}. - -\textit{(Note: VMD may not be able to correctly visualize simulations which do -not preserve the number of atoms and bonds over time, such as those run using -\textbf{fix bond/create}, -\textbf{fix bond/break}, or -\textbf{fix gcmc}.)} - -%\textit{(A note on trajectory format: -%It's a good idea to use an atom\_style which supports molecule-ID numbers -%(to make it easy to wrap atom coordinates without breaking molecules in half). -%I've been using this command in my LAMMPS scripts to create the trajectories: -%``dump 1 all custom 5000 DUMP\_FILE.lammpstrj id mol type x y z ix iy iz'')} - - - %Of course, you don't have to save your trajectories in DUMP format, - %(other formats like DCD work fine) I just mention dump files - %because these are the files I'm familiar with. - -\section{Overview} - %This paragraph below is an excellent - %summary/explanation of what moltemplate.sh does. - -\subsection{Basics: The \textit{write()} and \textit{write\_once()} commands} -\label{sec:write} -Each LT file typically contains one or more -``write'' or ``write\_once'' commands. -These commands have the following syntax -\begin{verbatim} -write_once(filename) {text_block} -\end{verbatim} -This creates a new file with the desired file name -and fills it with the text enclosed in curly brackets \{\}. - %(after any necessary variable substitutions have been made). -Text blocks usually span multiple lines and contain counter variables -(beginning with ``@'' or ``\$''). -which are replaced with numbers. -However the ``write()'' command will repeatedly append the -same block of text to the file every time the molecule -(in which the write command appears) is generated or copied -(using the ``new'' command, -after incrementing the appropriate counters, -as explained in \ref{sec:instance_variables}). - %incrementing any counter - %variables beginning with \$). - %When this happens, any counter variables beginning - %with \$ will be incremented.) -%On the other hand, ``write\_once()'' commands print their text only once. -%This is useful in certain cases. For example, there is no need to redundantly -%specify the mass of the ``O'' and ``H'' atoms every time you create another copy -%of the same molecule. This kind of data should be written only once using the -%``write\_once(``Data Masses'')'' command. - %However, new atoms are generated every time a new copy of a previously - %defined molecule is created. This kind of data should be written using the - %``write(``Data Atoms'')'' command. - - -\subsection{Basics: counter variables} -\label{sec:variables} - -Words following a ``@'' or a ``\$'' character -are \textit{counter variables}. -(These are not to be confused with \textit{LAMMPS variables} - \url{http://lammps.sandia.gov/doc/variable.html}). -By default, -\textit{all counter variables are substituted with a numeric counter} -before they are written to a file. - %(or to a section of a LAMMPS DATA file as - %explained in section \ref{sec:write}). -These counters begin at 1 (by default), and -are incremented as the system size and complexity grows (see below). - -These words typically contain a colon (:) followed by more text. -The text preceding this colon is the \textit{category name}. -(For example: ``\$atom:'', ``\$bond:'', ``\$angle:'', - ``@atom:'', ``@bond:'', ``@angle:'') -Variables belonging to different categories -are counted independently. - -Users can override these assignment rules and create custom categories. -(See appendices \ref{sec:manual_assignment} and \ref{sec:custom_categories} -for details.) - -\subsubsection{Static counters begin with ``@''} -\label{sec:static_variables} - -``@'' variables generally correspond to \textit{types}: -such as atom types, bond types, angle types, dihedral types, improper types. -These are simple variables and they assigned to unique integers in the -order they are read from your LT files. -Each uniquely named variable in each category is assigned to a different -integer. For example, ``@bond:'' type variables are numbered from ``1'' -to the number of \textit{bond types}. -(Pairs of bonded atoms are assigned a \textit{bond type}. -Later, LAMMPS will use this integer to lookup the bond-length and Hooke's-law -elastic constant describing the force between these two atoms.) - -%These numbers do not change if the number of molecule copies -%increases. - -\subsubsection{Instance counters begin with ``\$''} -\label{sec:instance_variables} - -On the other hand, ``\$'' variables correspond -to unique ID numbers: atom-IDs, bond-IDs, -angle-IDs, dihedral-IDs, improper-IDs, and molecule-IDs. These -variables are created whenever a copy of a molecule is created (using -the ``new'' command). -If you create 1000 copies of a water molecule using a command like -\begin{verbatim} -wat = new SPCE[10][10][10] -\end{verbatim} -then moltemplate creates 3000 ``\$atom'' variables with names like -\begin{verbatim} -$atom:wat[0][0][0]/o -$atom:wat[0][0][0]/h1 -$atom:wat[0][0][0]/h2 -$atom:wat[0][0][1]/o -$atom:wat[0][0][1]/h1 -$atom:wat[0][0][1]/h2 -\end{verbatim} -$\quad \vdots $ -\begin{verbatim} -$atom:wat[9][9][9]/o -$atom:wat[9][9][9]/h1 -$atom:wat[9][9][9]/h2 -\end{verbatim} - -\subsubsection{Variable names: short-names \textit{vs.} full-names} -\label{sec:full_names} - -In the example above, the \$ variables have full-names like -``\$atom:wat[8][3][7]/h1'', not ``\$atom:h1''. However inside the -definition of the water molecule, you don't specify the full name. -You can refer to this atom as ``\$atom:h1''. -Likewise, the full-name for the @atom variables is actually -``@atom:SPCE/H'', not ``@atom:H''. However inside the definition of the water -molecule, you typically use the shorthand notation ``@atom:H''. - -\subsubsection{Numeric substitution} -Before being written to a file, every variable (either \$ or @) -with a unique \textit{full-name} will be assigned to a unique integer, -starting at 1 by default. - %(You can override this choice if you want to using the "-a" flag.) - -The various \$atom variables in the water example will be substituted -with integers from 1 to 3000 (assuming no other molecules are present). -But the ``@atom:O'' and ``@atom:H'' variables -(which are shorthand for ``@atom:SPCE/O'' and ``@atom:SPCE/H'') -will be assigned to to ``1'' and ``2'' -(again, assuming no other molecule types are present). - -So, in summary, @ variables increase with the \textit{complexity} -of your system -(IE the number of molecule types or force-field parameters), -but \$ variables increase with the \textit{size} of your system. - -\subsubsection{Variable scope} -\label{sec:variable_scope} -This effectively means that all variables are specific to -local molecules they were defined in. -In other words, an atom type named ``@atom:H'' inside -the ``SPCE'' molecule, will be assigned to a different number -than an atom named ``@atom:H'' in an ``Arginine'' molecule. -This is because the two variables will have different \textit{full} names -(``@atom:SPCE/H'', and ``@atom:Arginine/H''). - - - - - - - -\subsubsection*{Sharing atom types or other variables between molecules} -There are several ways to share atom types between two molecules. -The \textit{recommended way} is to define them in a separate -file and refer to them when needed. -This approach is demonstrated in section \ref{sec:2bead}. - -\textit{(Alternately, you can define them outside the current molecule definition, -and use file-system-path-like syntax -(``../'', or ``../../'' or ``/'') -to access atoms (or molecules) outside of the current molecule. - %(or nested within the definition of another molecule). -For example, two different molecule types can share the same type of -hydrogen atom by referring to it using this syntax: ``@atom:../H''. - %(Two molecules could share the same atom-id in a similar way, - % using ``\$atom:../h1''. This is not recommended) -For details, see -section \ref{sec:paths}. -and appendix \ref{sec:adv_variable_syntax}.) - %To be on the safe side, if you want to define a single - %hydrogen atom type named ``H'' globally, for example, - %then you would refer to this atom everywhere using ``@atom:/H''. - %(A more portable alternative would be to use the ``@atom:.../H'' - % syntax explained in appendix \ref{sec:adv_variable_syntax}. - % This is similar to ``@atom:/H'', - % however using the ellipsis syntax ``@atom:.../H'' allows you to - % share your molecule definitions (ET files) with others - % who may have a different notion of what the ``H'' atom is.) -} - - - - - -\subsection{Troubleshooting using the \textit{output\_ttree} directory} -\label{sec:output_ttree} -Users can see what numbers were assigned to each variable -by inspecting the contents of the ``output\_ttree'' subdirectory -created by moltemplate. -Unfortunately, it not unusual for LAMMPS to crash the first time you -attempt to run it on a DATA file created by moltemplate. This often occurs -if you failed to spell atom types and other variables consistently. -The LAMMPS error message (located at the end of the ``log.lammps'' -file created by LAMMPS) will help you determine what type of mistake you made. -(For example, what type of variable was misspelled or placed in the wrong place?) - - -To help you, the ``output\_ttree'' directory contains a file named -``ttree\_assignments.txt''. -This is a simple 2-column text file containing a list of \textit{all} -of the variables you have created in one column, and the numbers they -were assigned to in the second column. -(There is also a comment on each line beginning with a ``\#'' character which -indicates the file and line number where this variable is first used.) - -The ``output\_ttree'' directory also contains all of the files that you created. -The versions with a ``.template'' extension contain text -interspersed with \textit{full} variable names (before numeric substitution). -(A spelling mistake, like using ``\$atom:h'' when you meant to say ``\$atom:h1'' -or ``@atom:H'' will show up in these files if you inspect them carefully.) -This can help you identify where the mistake occurred -in your LT files. - -Once a molecular system is debugged and working, users -can ignore or discard the contents of this directory. - - -\subsection{``Data'' and ``In''} -\label{sec:DataIn} -Again, LAMMPS requires an \textit{input script} and a \textit{data file} -to run. -\textit{Moltemplate's job is to generate these files.} -\textit{Input scripts} typically contain -force-field styles, parameters and run settings - %Moltemplate users control what goes in the input script - %by writing to files with names beginning with \mbox{``In ''}. -\textit{Data files} typically contain atom -coordinates and bonded topology data. - %Moltemplate users control what goes in the data file - %by writing to files with names beginning with \mbox{``Data ''}. - -If you are familiar with LAMMPS, -you may have noticed the file names above -(in the example from section \ref{sec:spce_example}) -sound suspiciously like sections from LAMMPS data files or input scripts, -such as ``Data Boundary'', ``Data Atoms'', ``Data Bonds'', ``Data Masses'', ``Data Angles'', ``Data Dihedrals'', ``Data Impropers'', ``In Init'', ``In Settings''). -All files whose names begin with ``In '' or ``Data '' are special. -For the user's convenience, -the moltemplate.sh script copies the contents -of these files into the corresponding section -(``Atoms'', ``Bonds'', ``Angles'', etc.) -of the -DATA file or INPUT scripts generated by moltemplate -(``system.data'', ``system.in.settings'', etc). -(Then the original files are moved to the ``output\_ttree/'' directory, - in an effort to clean things up and hide them from view.) -Users can create their own custom sections to a LAMMPS data file. -(See section \ref{sec:custom_data}. - %(Note: It is unwise to explicitly add blank lines to a data file section. - %because LAMMPS may interpret them as section breaks. - %Moltemplate will add the section headers - %and blank lines needed to keep LAMMPS happy.) - -More generally, the ``write()'' and ``write\_once()'' commands can be used to -create any other files you may need to run your simulations, -which refer to the same \textit{@atom} and \textit{@bond} types. - %Files whose names do not begin with ``In '' or ``Data '' can have any format - %(and are not moved or cleaned up). - %(These files are not removed or hidden later.) -(See section \ref{sec:aux_files} - % and \ref{sec:output_ttree} for examples -for an example.) - - -\subsection{\textit{(Advanced)} - Using moltemplate to generate auxiliary files} -\label{sec:aux_files} -The following excerpt from an LT file -creates a file named ``system.in.sw''. -(It contains parameters for the ``sw'' pair style. - This exotic many-body pair style requires a large number - of parameters, which are read from a separate file.) -This ``system.in.sw'' file file will be read later when you run the simulation. -(The pair\_coeff command below tells LAMPS to read that file.) -\begin{verbatim} -write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.33333 7.04956 0.602224 4 0 0 -} -write_once("In Settings") { - pair_coeff * * sw system.in.sw mW NULL NULL NULL -} -\end{verbatim} -As new force-field styles and/or fixes are added to LAMMPS, -the files they depend on can be embedded in an LT file in this way. - - -\subsection{\textit{(Advanced)} Making custom DATA sections} -\label{sec:custom_data} -Suppose that in the future, the format of the LAMMPS DATA file changes -so that it now becomes necessary to supply a new section named ``Foo Fee Fum'', -for example. You could do that using this command: -\begin{verbatim} -write_once("Data Foo Fee Fum") { - File contents goes here. (These files can contain - atom counters and/or other counter variables). -} -\end{verbatim} -This way moltemplate copy this text into the ``Foo Fee Fum'' section at -the end of the DATA file it is constructing. -This allows users to adapt to future changes in the LAMMPS data file format. - - - -\subsubsection*{Does ``@atom:H'' conflict with ``\$atom:H''?} -\label{sec:vardetails} -No. It is okay for static(@) and instance(\$) variables to share the same names. -(Moltemplate considers them distinct variables and they will be assigned independently.) - - -\subsubsection*{Addional Details} -Variable and molecule names can include unicode characters. -They can also include some whitespace characters and other special characters -by using backslashes and curly-brackets, for example: -``@\{atom: CA \}'' and ``@atom:\textbackslash\ CA\textbackslash\ ''. -Curly-brackets are useful to clarify when a variable name begins and ends, -such as in this example: ``@\{atom:C\}*@\{atom:H\}''. -This prevents the ``*'' character from being appended to the end of the -``C'' variable name. -(Note that using the ``*'' character in any of the \textit{coeff} commands -within moltemplate is discouraged. See section \ref{sec:wildcard_bug}.) - -\textit{(Unicode is supported.)} - - -\pagebreak -\section{ Object composition and coordinate generation } -\label{sec:coordinates} - -Objects can be connected together to form larger molecule objects. -These objects can be used to form still larger objects. -As an example, we define a small 2-atom molecule named ``Monomer'', -and use it to construct a short polymer (``Polymer''). - -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[height=3cm]{2bead_monomer.jpg} -\quad \quad \quad \quad \quad -\textbf{b)} -\includegraphics[height=3cm]{2bead_polymer.jpg} -\newline -\vspace{10 mm} -\newline -\textbf{c)} -\includegraphics[width=4cm]{2bead_polymers_nopbc_t=0_LR.jpg} -\textbf{d)} -\includegraphics[width=4cm]{2bead_polymers_t=100ps_LR.jpg} -\caption{ -\label{fig:2bead_polymer} -\textbf{a)-b)} -\textit{Building a complex system from small pieces:} -Construction of a polymer (\textbf{b}) -out of smaller (2-atom) subunits (\textbf{a}) -using composition and rigid-body transformations. -Bonds connecting different monomer together (blue) -must be declared explicitly, -but angle and dihedral interactions will be generated automatically. -See section \ref{sec:2bead} for details. -\textbf{c)} -An irregular lattice of short polymers. -(See section \ref{sec:multidimensional_arrays}.) -\textbf{d)} -The same system after 100000 time steps using Langevin dynamics. - %the Langevin dynamics settings from section \ref{sec:runcg}. -(The VMD console commands used for visualization were: -``topo readlammpsdata system.data full'', -``animate write psf system.psf'', -``pbc wrap -compound res -all'', and -``pbc box''. -See sections \ref{sec:vmd_topotools}, and \ref{sec:vmd_advanced} -for details.} -\end{figure} - - - -\pagebreak - -\subsection{Building a large molecule from smaller pieces} -\label{sec:2bead} -Consider the following simple 2-atom dumbell-shaped molelule (``Monomer'') -\begin{verbatim} -# -- file "monomer.lt" -- - -import "forcefield.lt" # contains force-field parameters - -Monomer inherits ForceField { - - write("Data Atoms") { - # atomId molId atomType charge x y z - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 - } - write("Data Bonds") { - # bond-id bond-type atom-id1 atom-id2 - $bond:cr @bond:Sidechain $atom:ca $atom:r - } -} -\end{verbatim} - - -Soon will use it to construct a polymer (``Polymer'') -\textit{Note: The ellipsis notation used here ``\$mol:...''. -warns moltemplate that the ``Monomer'' molecule may be part of a larger -molecule. -(This is explained in more detail in section \ref{sec:ellipsis_mol}.) -(Note: The meaning of ``inherits ForceField'' - will be explained below in section \ref{sec:nbody_by_type_intro}) -} - -In this example we will define two kinds of molecule objects: -``Monomer'', and ``Polymer'' (\textit{defined later}). - -\subsubsection*{Building a simple polymer} -We construct a short polymer by making 7 copies of ``Monomer'', -rotating and moving each copy: -\label{sec:2beadPolymer} -\begin{verbatim} -# -- file "polymer.lt" -- - -import "monomer.lt" #(defines "Monomer" and "ForceField") - -Polymer inherits ForceField { - - # The next line is optional: - create_var {$mol} #(force all monomers to share the same molecule-ID) - - # Now create some monomers - - mon1 = new Monomer #(no need to move the first monomer) - mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0) - mon4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0) - mon5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0) - mon6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0) - mon7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0) - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca - } -} -\end{verbatim} -The position and orientation of each copy of ``Monomer'' -is specified after the ``new'' statement. -Each ``new'' statement is typically followed by a chain of -move/rotate/scale functions separated by dots, evaluated left-to-right -(optionally followed by square brackets and then more dots). -For example, ``mon2'' is a copy of ``Monomer'' which is first rotated -180 degrees around the X axis (denoted by ``1,0,0''), -and \textbf{then} moved in the (3.2,0,0) direction. -(The last three arguments to the ``rot()'' command - denote the axis of rotation, which does not have to be normalized.) -(A list of available coordinate transformations -is provided in section \ref{sec:xforms_table}.) - -\textit{(Note: Although we did not do this here, -it is sometimes convenient to represent polymers as 1-dimensional arrays. -See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)} - -To bond atoms in different molecules or molecular subunits together, we used -the write(``Data Bonds'') command to append additional bonds to the system. - -%\subsubsection{Sharing atom, bond and angle types} -%Normally you must separately define the parameters for all of the atoms types, -%and bond types, angle types etc... in every type of molecule. -%However different kinds of monomers in a heteropolymer typically will -%share some common backbone atom types and other properties. -%You must be careful to indicate which atom and bond types are shared between -%different monomers by referring them using a ``../'' prefix. -%(See sections \ref{sec:variable_scope}, -%\ref{sec:paths}, and -%\ref{sec:butane} for details and examples.) -%\textit{Note: There is a heteropolymer example in the the -%``2bead\_heteropolymer/'' directory in the online examples. -%This example demonstrates how to share backbone atoms, bonds, and angles. -%You can also define specific angle or dihedral interactions which are -%specific to the atom types in different monomers.} - - -\subsection{Bonded interactions \textit{by type}} -\label{sec:nbody_by_type_intro} - -In this example we did \textit{not} provide a list of all 3-body -and 4-body angle forces between bonded atoms in the polymer. -Moltemplate allows you to manually list all of these interactions -(using the ``write\_once("Data Angles")'' command -from section \ref{sec:spce_example}, -\textit{or} -the ``write\_once("Data Dihedrals")'', -or ``write\_once("Data Impropers")'' commands). -However there are usually many of them. -For this reason, it is often more convenient to provide -moltemplate with instructions to help it automatically figure out -which atoms participate in 3-body and 4-body angle interactions, -and what force field parameters to assign to them. -We will do that below using the following commands: -``write\_once("Data Angles By Type")'', -``write\_once("Data Dihedrals By Type")'', and -``write\_once("Data Impropers By Type")'' - - %Moltemplate can detect consecutively bonded atoms and - %determine the forces between them based on atom type (and bond type). - -Furthermoree, since many different kinds molecules often share -the same rules for creating 3-body and 4-body angle interactions, -it is convenient to organize all of this information -together into one place (eg an object named ``ForceField''). -A ``ForceField'' object will typically include many -``write\_once("Data Angles By Type")'' -commands, as well as force field parameters and related atom type properties. -We also typically store that information in a separate file -(eg ``forcefield.lt'', ``oplsaa.lt'', ``gaff2.lt'', ``compass.lt'', etc...). - -\begin{verbatim} -# -- file "forcefield.lt" -- - -ForceField { - - # There are 2 atom types: "CA" and "R" - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # Force-field parameters ("coeffs") go in the "In Settings" section: - - write_once("In Settings") { - # Pairwise (non-bonded) interactions: - # atomType1 atomType2 epsilon sigma - pair_coeff @atom:CA @atom:CA 0.10 2.0 - pair_coeff @atom:R @atom:R 0.50 3.6 - # (Interactions between different atoms are determined by mixing rules.) - } - - # 2-body (bonded) interactions: - # - # Ubond(r) = k*(r-r0)^2 - # - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:Sidechain 15.0 3.4 - bond_coeff @bond:Backbone 15.0 3.7 - } - - # Although the simple "Monomer" object we defined above has only - # two atoms, later on, we will create molecules with many bonds. - # By convention, in this file we keep track of all of the possible - # interactions which could exist between these atoms: - - # Rules for determining 3-body (angle) interactions by atom & bond type: - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - } - - # Force-field parameters for 3-body (angle) interactions: - # - # Uangle(theta) = k*(theta-theta0)^2 - # - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:Backbone 30.00 114 - angle_coeff @angle:Sidechain 30.00 132 - } - - # 4-body interactions in this example are listed by atomType - # Rules for determining 4-body (dihedral) interactions by atom & bond type: - write_once("Data Dihedrals By Type") { - # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* - } - - # The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is - # dihedral_coeff dihedralType K n d w(ignored) - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 - } - - write_once("In Init") { - # -- Styles used in "ForceField" -- - # -- (Changing these styles will change the formulas above) -- - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style charmm - pair_style lj/cut 11.0 - } -} -\end{verbatim} -Any molecule that wants to access this information can use the -``inherits ForceField'' keyword. -\textit{(...as we did in the ``monomer.lt'' and ``polymer.lt'' files in theexample above. - Note: the ``import forcefield'' statement was also necessary because the - information is located in a separate file: ``forcefield.lt''.} -%\textit{(Note: You can also generate \textbf{improper} interactions -% %between any 4-atoms bonded together in a T-shaped topology -% the same way, using the ``write\_once("Impropers By Type")'' command. -% See appendix \ref{sec:nbody_by_type} for more details. -\textit{You can customize these ``By Type'' rules further - by altering the bond topology search rules and atom type symmetry. - See appendix \ref{sec:nbody_by_type_custom} for details.)} - - %\subsubsection*{\textit{(Advanced)} Order matters when sets overlap} - %Bonded-interactions are generated in the order they appear in the LT file. - %Interactions which are declared later may override the settings of - %interactions which appear earlier, such as in this example: - %\begin{verbatim} - % write_once("Data Angles By Type") { - % @angle:Backbone @atom:C* @atom:C* @atom:* @bond:* @bond:* - % @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - % } - %\end{verbatim} - % %Here the first line of this file creates a 3-body angle interaction - % %of type ``@angle:Backbone'' between \textit{every} triplet of bonded atoms - % %in the molecule whose first two atom types begin with the letter ``C''. - %The second line creates 3body interactions (of type ``@angle:Sidechain'') - %specifically between atoms of type ``@atom:CA'', ``@atom:CA'', and - %``@atom:R'', overriding any triplets of this type which appeared earlier. - - - -%\subsection*{\textit{(Advanced)} Mixing regular and ``By Type'' interactions} - -%If an LT file contains both ``Data Angles'' and ``Data Angles By Type'', -%then the interactions explicitly defined in the ``Angles'' section will -%always override the assignments made in ``Data Angles By Type''. -%The also applies to Dihedrals and Impropers. - - %\begin{verbatim} - %write("Data Angles") { - % $angle:1 @angle:CCCgeneral $atom:c1 $atom:c2 $atom:c3 - % $angle:2 @angle:CCCgeneral $atom:c1 $atom:c3 $atom:c4 - %} - %\end{verbatim} - - -\section{Arrays, slices, and coordinate transformations} -\label{sec:arrays} -Moltemplate supports 1-dimensional, and multi-dimensional arrays. -These can be used to create straight (or helical) polymers -sheets, tubes, tori. -They are also to fill solid 3-dimensional volumes -with molecules or atoms. -(See sections \ref{sec:coords_intro} and \ref{sec:multidimensional_arrays}.) - -Here we show an easier way to create the short polymer -shown in section \ref{sec:2beadPolymer}. -You can make 7 copies of the \textit{Monomer} molecule this way: -\begin{verbatim} - monomers = new Monomer[7] -\end{verbatim} -This creates 7 new \textit{Monomer} molecules (named -\mbox{\textit{monomers[0]}}, -\mbox{\textit{monomers[1]}}, -\mbox{\textit{monomers[2]}}, -\mbox{\textit{monomers[3]}}, ... -\mbox{\textit{monomers[6]}}). -Unfortunately, by default, the coordinates of each molecule are identical. -To prevent the atom coordinates from overlapping, you have several choices: - -\subsection{Transformations following brackets [] in a new statement} -\label{sec:arrays+xform} - After every square-bracket [] in a new command, -you can specify a list of transformations to apply. -For example, we could have generated atomic coordinates for the -the short polymer in section \ref{sec:2beadPolymer} -using this command: -\begin{verbatim} - monomers = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0) -\end{verbatim} -This will create 7 molecules. -The coordinates of the first molecule \textit{monomers[0]} are will be unmodified. -However each successive molecule will have its coordinates cumulatively -modified by the commands ``rot(180, 1,0,0)'' followed by ``move(3.2,0,0)''. -\subsubsection*{optional: initial customizations (preceding [] brackets)} -\label{sec:xform+arrays+xform} -You can also make adjustments to the initial coordinates of the molecule -before it is copied, and before any of the array transformations are applied. -For example: -\begin{verbatim} - monomers = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0) -\end{verbatim} -In this example, the ``scale(1.5)'' transformation is applied once to -enlarge every \textit{Monomer} object initially. -This will happen before any of the rotation and move commands -are applied to build the polymer -(so the 3.2 Angstrom spacings between each monomer will not be effected). - -\subsection{Transformations following instantiation} -\label{sec:xform_after_instance} -Alternately you apply transformations to a molecule -after they have been created (even if they are part of an array). -\begin{verbatim} - monomers = new Monomer [7] - - # Again, the first line creates the molecules named - # "monomers[0]", "monomers[1]", "monomers[2]", ... "monomers[6]". - # The following lines move them into position. - monomers[1].rot(180.0, 1,0,0).move(3.2,0,0) - monomers[2].rot(360.0, 1,0,0).move(6.4,0,0) - monomers[3].rot(540.0, 1,0,0).move(9.6,0,0) - monomers[4].rot(720.0, 1,0,0).move(12.8,0,0) - monomers[5].rot(900.0, 1,0,0).move(16.0,0,0) - monomers[6].rot(1080.0, 1,0,0).move(19.2,0,0) -\end{verbatim} - -\subsection{Transformation order (general case)} -\label{sec:xform_order} -A typical array of molecules might be instantiated this way: -\begin{verbatim} -mols = new Molecule.XFORMS1() [N].XFORMS2() -mols[*].XFORMS3() -\end{verbatim} -The list of transformations denoted by ``XFORMS1'' in this example -are applied to the molecule first. -Then the transformations in ``XFORMS2'' are then applied to each -copy of the molecule multiple times. -(For the molecule with index ``$i$'', named ``Molecule[$i$]'', -XFORMS2 will be applied $i$ times.) -Finally after all the molecules have been created, the list -of transformations in XFORMS3 will be applied. -For example, to create a ring of 10 polymers of radius 30.0, -centered at position (0,25,0), use this notation: -\begin{verbatim} -polymer_ring = new Polymer.move(0,30,0) [10].rot(36,1,0,0) - # After creating it, we can move the entire ring - # (These commands are applied last.) -polymer_ring[*].move(0,25,0) -\end{verbatim} - - -\subsection{Random arrays} -\label{sec:random_arrays} - -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[height=1.2cm]{random_2bead.jpg} -\hspace{0.2cm} -\textbf{b)} -\includegraphics[height=0.75cm]{random_3bead.jpg} -\hspace{0.2cm} -\textbf{c)} -\includegraphics[width=8cm]{random_heteropolymer.jpg} -%\newline -%\vspace{10 mm} -%\newline -\caption{ -\label{fig:random_heteropolymer} -A random heteropolymer (\textbf{c}), -composed of of \textit{Monomer} and \textit{Monomer3} monomer subunits -(\textbf{a} and \textbf{b}) with (target) probabilities 0.6 and 0.4. -(However, due to random fluctuations, the actual ratio - in this case was 68\% and 32\%. - To avoid this problem, see section \ref{sec:random_exact}.) -} -\end{figure} -Arrays of random molecules can be generated using the -\mbox{\textit{new random() []}} syntax. For example, -below we define a random polymer composed of 50 -\textit{Monomer} and \textit{Monomer3} monomer subunits. -(See figure \ref{fig:random_heteropolymer}.) -\begin{verbatim} -RandPoly50 inherits ForceField { - # Make a chain of randomly chosen monomers: - - monomers = new random([Monomer, Monomer3], [0.6, 0.4], 123456) - [50].rot(180,1,0,0).move(2.95, 0, 0) - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:bb1 @bond:Backbone $atom:monomers[0]/ca $atom:monomers[1]/ca - $bond:bb2 @bond:Backbone $atom:monomers[1]/ca $atom:monomers[2]/ca - $bond:bb3 @bond:Backbone $atom:monomers[2]/ca $atom:monomers[3]/ca - $bond:bb4 @bond:Backbone $atom:monomers[3]/ca $atom:monomers[4]/ca -\end{verbatim} -$\quad \quad \quad \vdots $ -% : : : : -\begin{verbatim} - $bond:bb50 @bond:Backbone $atom:monomers[48]/ca $atom:monomers[49]/ca - } - #(Note: Both the "Monomer" and "Monomer3" subunits contain atoms - # named "$atom:ca". -} #RandPoly50 -\end{verbatim} -It is also possible to fill a 2 or 3-dimensional volume with -molecules randomly. This is discussed in section -\ref{sec:random_advanced}. - -%\textit{Note: To specify the exactly number of molecules of each type, -%you can also use this notation (discussed below).} -%\begin{verbatim} -% monomers = new random([Monomer, Monomer3], [30, 20], 123456) -% [50].rot(180,1,0,0).move(2.95, 0, 0) -%\end{verbatim} - - -The \mbox{\textit{new random()}} function takes 2 or 3 arguments: -a list of molecule types -(\mbox{\textit{Monomer}} and \mbox{\textit{Monomer3}} in this example), -and a list of probabilities (\textit{0.6} and \textit{0.4}) -both enclosed in square-brackets []. - -\subsubsection{Random arrays with exact molecule type counts} -\label{sec:random_exact} -Recall that we requested that 60\% of the molecules be of type -``Monomer'' and 40\% type ``Monomer3'' (corresponding to 30 and 20, respectively). -However, the resulting polymer (shown in figure \ref{fig:random_heteropolymer}) -contains 34 ``Monomer'' and 16 ``Monomer3'' monomers (68\% and 34\%, respectively). -This is because each time a monomer is created, a random number is generated -to decide which type of monomer will be created. -There is no guarantee that the total final fraction of monomers will -match the target probabilities exactly (60\% and 40\%, respectively). -To specify the number of molecule types precisely, you can replace -the list of probabilities ``[0.6,0.4]'' -with a list of integers ``[30,20]''. -\begin{verbatim} - monomers = new random([Monomer, Monomer3], [30, 20], 123456) - [50].rot(180,1,0,0).move(2.95, 0, 0) -\end{verbatim} -This will create exactly 30 ``Monomer'' and 20 ``Monomer3'' monomers. -(You can do this with multidimensional arrays as well. -See section \ref{sec:random_multidim_exact}.) -%(In both case, the sum of the molecule type counts (30,20) must match the -%number of molecules in the array being created.) - - -\subsubsection*{Details regarding the \textit{new random} command:} - -\textit{Note:} You can tell moltemplate to customize the bond-types and - angles, depending on the (types of) monomers are connected - by each bond. The ``random\_heteropolymer'' example - downloadable at \url{www.moltemplate.org} demonstrates - how to do this. - -\textit{Note:} -Although this example, there are only two monomer types -(``Monomer'' and ``Monomer3''), there is no limit to the number -of molecule types which appear in these lists (eg ``[Monomer, Monomer3, 4bead],[0.2,0.3,0.2]'') - -\textit{Note:} -An optional random-seed argument can also be included. -(For example the \mbox{\textit{``123456''}} shown above. - If you omit this number, then you will get different - results each time you run moltemplate.) - -\textit{Note:} -These lists can also contain vacancies/blanks. -See section \ref{sec:random_vacancies}.) - -\textit{Note:} -Once a molecule containing random monomers is defined, -(\mbox{\textit{``RandPoly50''}} in this example), each copy of that molecule -(created using the \textit{new} command) is identical. - -\subsubsection*{Optional: Customizing molecule positions - in a \textit{random()} array} -You can customize the position of each type of molecule in the array, -before the array is constructed. -To do this, you can add additional movement commands after -each molecule's type name in the list (eg ``Monomer'' and ``Monomer3''): -\begin{verbatim} - monomers = new random([Monomer.move(0,0.01,0), - Monomer3.move(0,-0.01,0)], - [30,20], - 123456) - [50].rot(180,1,0,0).move(2.95, 0, 0) -\end{verbatim} -The \mbox{\textit{.move(0,0.01,0)}} and \mbox{\textit{.move(0,-0.01,0)}} -suffixes moves these monomers closer or further away from the -polymer axis (the x axis in this example). -This is not restricted to \mbox{\textit{.move()}} commands. -(You can also use \mbox{\textit{.rot()}}, and \mbox{\textit{.scale()}} -commands as well.) -These moves will be applied (in order from left to right), \textit{before} -any of the \mbox{\textit{.move()}} and \mbox{\textit{.rot()}} -commands appearing later (following ``[50]'') are carried out. - - - - -\subsection{[*] and [i-j] slice notation} -\label{sec:array_wildcards_intro} -You can move the entire array of molecules using ``[*]'' notation: -\begin{verbatim} - monomers[*].move(0,0,40) -\end{verbatim} -(Note that ``monomers.move(0,0,40)'' does not work. - You must include the ``[*]''.) -You can also use range limits to move only some of the monomers: -\begin{verbatim} - monomers[2-4].move(0,0,40) -\end{verbatim} -This will move only the third, fourth, and fifth monomers. -If you are more familiar with python's slice notation, you can -accomplish the same thing using: -\begin{verbatim} - monomers[2:5].move(0,0,40) -\end{verbatim} -(In this case, the second integer (eg ``5'') is interpreted as a - strict upper bound.) - -(If these customizations - are not enough for your needs, you can also always load atom -coordinates from an external PDB or XYZ file. -Such files can be generated by PACKMOL, -or a variety of advanced graphical molecular modeling programs. -For complex systems, this may be the best choice.) - - - - -\subsubsection{Building arrays one interval at a time (using slice notation)} - -For a more complicated example, you can build polymers using slice notation. -The example below demonstrates how to build a polymer, -specifying which part is random, and and which part is not: - -\begin{verbatim} - monomers[0] = new Monomer3 - monomers[1-48] = new random([Monomer, Monomer3], [30, 18], 123456) - [48].rot(180,1,0,0).move(2.95, 0, 0) - monomers[49] = new Monomer3 - # It's a good idea to move these monomers to keep them from overlapping - monomers[0].rotate(180,1,0,0) - monomers[1-48].move(2.95,0,0) - monomers[49].move(144.55,0,0) #(note: 144.55=49*2.95) -\end{verbatim} -In this example, we insure that monomers[0] and monomers[49] are both -of type ``Monomer3'' -(while keeping the total number of ``Monomer'' and ``Monomer3'' monomers at - 30 and 20, respectively). - -\textit{(Note: You can replace ``monomers[1-48]'' with -``monomers[1:49]'', or ``monomers[1*48]'', if you prefer that syntax style. -You can build multidimensional arrays using slice notation as well, for example -``molecules[3][10-19][4-6] = new Molecule[10][3]'')} - - - -\subsection{Multidimensional arrays} -\label{sec:multidimensional_arrays} -The same techniques work with multidimensional arrays. -Coordinate transformations can be applied to each layer -in a multi-dimensional array. -For example, to create a cubic lattice of 3x3x3 polymers: -you would use this syntax: -\begin{verbatim} -molecules = new Polymer [3].move(30.0, 0, 0) - [3].move(0, 30.0, 0) - [3].move(0, 0, 30.0) -\end{verbatim} -(Similar commands can be used with rotations to generate objects -with cylindrical, helical, conical, or toroidal symmetry.) - -\subsection{Customizing individual rows, columns, or layers} -Similarly, you can customize the position of individual polymers, -or layers or columns using the methods above: -\begin{verbatim} -molecules[1][*][*].move(0,20,0) -molecules[*][1][*].move(0,0,20) -molecules[*][*][1].move(20,0,0) -\end{verbatim} -See figure \ref{fig:2bead_polymer}c) -\textit{(You can also use slice notation, - eg ``molecules[1][0-2][0-1].move(20,0,0)'')} - -You can delete part of an array and replace it with something else -(eg \textit{``Lipid''}) -using slice notation: -\begin{verbatim} -delete molecules[0-1][1][1-2] # (shorthand for delete molecules[0][1][1] - # delete molecules[0][1][2] - # delete molecules[1][1][1] - # delete molecules[1][1][2]) - -# Now replace the array elements we deleted: -molecules[0-1][1][1-2] = new Lipid [2].move(30, 0.0, 0.0) - [2].move(0.0, 0.0, 30.0) - -# ...and move them back to the location of the vacancies we created -molecules[0-1][1][1-2].move(0, 30.0, 30.0) -\end{verbatim} -\textit{The word ``Lipid'' in this example is not important. - It is the name of some other molecule type.} - - -\subsection{Creating random mixtures using multidimensional arrays} -\label{sec:random_advanced} -You can use \mbox{\textit{``new random()''}} to fill space with -a random mixture of molecules. The following 2-dimensional example -creates a lipid bilayer (shown in figure \ref{fig:random_bilayer}) -composed of an equal mixture of -DPPC and DLPC lipids. (...Whose definition we omit here. -See the online examples for details.) -\begin{verbatim} -import "lipids" # define DPPC & DLPC -lipids = new random([DPPC,DLPC], [0.5,0.5], 123) # "123"=random_seed - [19].move(7.5, 0, 0) # lattice spacing 7.5 - [22].move(3.75, 6.49519, 0) # hexagonal lattice - [2].rot(180, 1, 0, 0) # 2 monolayers -\end{verbatim} -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[width=5cm]{lipid_bilayer_mixture.jpg} -\hspace{0.5cm} -\textbf{b)} -\includegraphics[width=5cm]{lipid_bilayer_vacancies.jpg} -%\newline -%\vspace{10 mm} -%\newline -\caption{ -\label{fig:random_bilayer} -A lipid bilayer membrane composed of a random equal mixture of -two different lipid types in a 1:1 ratio. -(See section \ref{sec:random_advanced}.) -In \textbf{b)} one of the molecule types was left blank -leaving vacancies behind. -(See section \ref{sec:random_vacancies}.) -} -\end{figure} -\subsection{Inserting random vacancies} -\label{sec:random_vacancies} -The list of molecule types passed to the \mbox{\textit{random()}} function -may contain blanks. In the next example, 30\% of the lipids are missing: -\begin{verbatim} -lipids = new random([DPPC, ,DLPC], [0.35,0.3,0.35], 123) # 2nd element is blank - [19].move(7.5, 0, 0) - [22].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) -\end{verbatim} -The results are shown in figure \ref{fig:random_bilayer}b). -\textit{(Note: When this happens, the array will contain missing elements. - Any attempt to access the atoms inside these missing molecules will - generate an error message, - however moving or deleting array entries - using [*] or [i-j] notation should be safe.)} - -\subsubsection{Random multidimensional arrays with exact type counts} -\label{sec:random_multidim_exact} -Due to random fluctuations the number of DPPC and DLPC lipids created -may not equal exactly 0.35 $\times$ of the number of entries in the array, - -Alternately, you can specify the exact number of DPPC and DLPC molecules -you desire (as opposed to a list of probabilities). -To do this, replace the list of probabilities with integers: -\begin{verbatim} -lipids = new random([DPPC, ,DLPC], [293,250,293], 123) - [19].move(7.5, 0, 0) - [22].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) -\end{verbatim} -This will generate exactly 293 DPPC and DLPC molecules -(and 250 \textit{blank} entries, -since the second molecule type was unspecified). -The sum (ie 293+250+293) must equal the number of entries in the -array you are creating (ie 19x22x2). - -\subsection{Cutting rectangular holes using \textbf{delete}} -\label{sec:delete_holes} -The delete command can be used to cut large holes in -1, 2, and 3-dimensional objects. -For example, consider a simple 3-dimensional 12x12x12 cube of molecules. -(For simplicity, each ``molecule'' in this example contains only one atom. - These atoms appear as blue spheres in figure \ref{fig:delete_holes}.) -\begin{verbatim} -molecules = new OneAtomMolecule [12].move(3.0,0,0) - [12].move(0,3.0,0) - [12].move(0,0,3.0) -\end{verbatim} -Then, we cut out some rectangular vacancies: - %The first two commands below delete two layers of molecules - %near the top and bottom of the cube. - %The last command deletes a rectangular box of molecules near the center. -\begin{verbatim} -delete molecules[*][*][2] -delete molecules[*][*][8] -delete molecules[6-7][0-8][5-6] -\end{verbatim} -The result of these operations is shown in figure -\ref{fig:delete_holes}. -\textit{(Note: You may move or delete previously deleted array elements - more than once, and/or deleting overlapping rectangular regions - without error.)} - -\begin{figure}[htbp] -\centering -\includegraphics[width=4.0cm]{delete_holes1.jpg} -\caption{ -\label{fig:delete_holes} -Rectangular holes can be carved out of an array of molecules -(represented here by blue spheres) -using the ``delete'' command. Three delete commands were used to -remove the two planar regions and the rectangular hole in the center. -} -\end{figure} - - - - - - -\section{Customizing molecule position and topology} -\label{sec:custom_xform} -By default, each copy of a molecule created using the \textit{new} -command is identical. This need not be the case. - -As discussed in section \ref{sec:xform_after_instance}, -individual molecules which were recently created -can be moved, rotated, and scaled. -You can also overwrite or delete individual atoms, -bonds, and other interactions within a molecule, or their subunits. -(See sections -\ref{sec:delete_atoms_bonds}, -\ref{sec:custom_atom}, and \ref{sec:adding_atoms_bonds}.) -You make any of these modifications to \textit{some} copies -of the molecule without effecting other copies. -Furthermore, if those molecules are compound objects -(if they contain individual molecular subunits within them), -then you can rearrange the positions of their subunits as well. -And all of this can be done from anywhere else in the LT file. - %\textit{(The notation in section \ref{sec:paths} explains - % how to navigate the object hierarchy.)} - -For example, suppose we used the ``Polymer'' molecule we defined above -to create a larger, more complicated ``MolecularComplex'' molecule. -\begin{verbatim} -MolecularComplex { - polymers[0] = new Polymer - polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0) -} -mol_complex = new MolecularComplex -\end{verbatim} -The \textit{MolecularComplex} molecule is shown in figure \ref{fig:mol_complex}a). -\textit{Optional: If you want all the atoms in a ``MolecularComplex'' to share the same molecule-ID, -then define ``MolecularComplex'' this way:} -\begin{verbatim} -MolecularComplex inherits ForceField { - create_var { $mol } - polymers[0] = new Polymer - polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0) -} -\end{verbatim} -\textit{For this to work, you must also delete the - \mbox{\textit{``create\_var \{\$mol:.\}''}} line from - the definition of the Polymer molecule. See section \ref{sec:2bead}.} - - -We can subsquently customize the position of the 3rd monomer (``monomers[2]'') -of the second polymer (``polymers[1]''), this way: -\begin{verbatim} -mol_complex/polymers[1]/monomers[2].move(0,0.2,0.6) -\end{verbatim} - -This does not effect the position of -\textit{monomers[2]} in \textit{polymers[0]}. -(or in any other \textit{``Polymer''} or -\textit{``MolecularComplex''} molecule.) -If you want to do the same thing for both polymers, -you could use a wildcard character ``*'' -\begin{verbatim} -mol_complex/polymers[*]/res[2].move(0,0.2,0.6) -\end{verbatim} -If you want to move both polymers, you can use: -\begin{verbatim} -mol_complex/polymers[*].move(0,0.2,0.6) -\end{verbatim} -you could use a wildcard character ``*'' -(You can also use ranged (slice) notation, such as ``polymers[0-1]'', - as an alternative to ``polymers[*]''. -See section \ref{sec:array_wildcards_intro}. - -To make changes that apply to every subsequently created \textit{``Polymer''} -or \textit{``MolecularComplex''} molecule, -see section \ref{sec:molecule_customization}.) - - -\subsection{Customizing individual atom locations} -\label{sec:custom_atom} -The ``move'' or ``rot'' commands can not be used to control the positions -of \textit{individual atoms}. -Instead simply overwrite their coordinates this way: -%$atom:mol_complex/polymers[0]/res[2]/CA $mol:mol_complex/polymers[1] @atom:R 0 6.4 8.0 0 -\begin{verbatim} -write("Data Atoms") { - $atom:mol_complex/polymers[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6 -} -\end{verbatim} - -\subsection{Adding bonds and angles to individual molecules} -\label{sec:adding_atoms_bonds} -Adding additional bonds within a molecule can be accomplished -by writing additional lines of text to the ``Data Bonds'' section. -(This is what we did when we added bonds between monomers to create a polymer - in section \ref{sec:2beadPolymer}.) -Again, bonds and atom names must be referred to by their \textit{full} names. -Bonds and bonded interactions can be deleted using the ``delete'' command. -(See section \ref{sec:delete}.) - - -\subsection{The \textbf{delete} command} -\label{sec:delete} - -\subsubsection{Deleting molecules or molecular subunits} -Molecules can be further customized by deleting -individual atoms, bonds, bonded-interactions, and entire subunits. -We can \textbf{delete} the 3rd monomer of the second polymer, -use the ``delete'' command: -\begin{verbatim} -delete mol_complex/polymers[1]/res[2] -\end{verbatim} - -\subsubsection{Deleting atoms, bonds, angles, dihedrals, and impropers} -\label{sec:delete_atoms_bonds} -Individual atoms or bonds can be deleted in a similar way: -\begin{verbatim} -delete mol_complex/polymers[1]/res[3]/ca #<-- deletes the "ca" atom -delete mol_complex/polymers[1]/res[4]/cr #<-- deletes the "cr" bond -\end{verbatim} -Whenever an atom or a molecule is deleted, the bonds, angles, dihedrals, -and improper interactions involving those atoms are deleted as well. -\textit{Note: You must omit the ``\$'' character when deleting atoms, -bonds, or angles, as we did in the two lines above).} - - - %\textit{(In fact, any lines of text in any ``write()'' statement - %containing references to deleted atoms are omitted. - -When a bond is deleted, any angular, dihedral, or improper -interactions which were \textit{automatically} -generated by moltemplate are removed as well. -(However other bonded interactions explicitly listed by the user in their -``Data Angles'', ``Data Dihedrals'', or ``Data Impropers'' sections -are not removed. These need to be deleted manually.) - -Multiple molecules can moved or deleted in a single command. For example, -the following command deletes the third, fourth, and fifth monomers from -both polymers[0] and polymers[1]: -\begin{verbatim} -delete mol_complex/polymers[*]/res[2-4] -\end{verbatim} -See section \ref{sec:array_wildcards_intro} for an -explanation of ranged (``[2-4]'') array notation, -and wildcard characters (``*''). - -\textit{Minor bug notice: -Deleting atoms or molecules may cause -inaccuracies in the \$atoms, \$bonds, \$angles, \$dihedrals, and \$impropers -sections of the ``ttree\_assignments.txt'' file. -(If this is a problem, please email me. -Andrew 2014-12-09.) -Fortunately, this should not harm the resulting LAMMPS data files or input -scripts generated by moltemplate. They should still work with LAMMPS.} - -\textit{WARNING: The \textbf{delete} feature is experimental. -There have been a few bugs in the \textbf{delete} command, but by 2014-12-09 -these should be fixed. Please report any problems you find. -As always, be sure to visualize your structures -to make sure they look reasonable. -(...by running moltemplate.sh using the - ``-vmd'' command line option, for example. - See sections \ref{sec:vmd_topotools}, \ref{sec:vmd_advanced} for details.)} -%\textit{\textbf{BUG Warning:} -%As of 2014-4-02, delete does not always work -%when the deleted molecule is both bonded to other molecules, -%and when it contains sub-molecules of it's own. -%The temporary work-around is simply to avoid connecting bonds to any molecule -%which you plan to delete later. I plan to fix this bug eventually. -%} - - - - %\subsubsection*{The context() modifier.} - %\textit{THIS FEATURE DOES NOT WORK YET AS OF 2012-5} - %By default, this transformations is applied relative - %to the coordinate system in which the command was given. - %In other words, this command will move the third - %monomer of polymers[1] in the +Y direction - %regardless of the direction that the molecule ``res[2]'' is facing. - %Alternately, if we want to apply this transformation - %in polymers[1]'s local coordinate system, - %we would use the context(polymers[1]) command: - %\begin{verbatim} - %mol_complex/polymers[1]/res[2].context(polymers[1]).move(0,1,0) - %\end{verbatim} - - -%\subsubsection*{Examples using center-of-mass coordinate transformations} -%\textit{WARNING: experimental feature 2012-3-31} -% -%You can also center a molecule around it's center-of-mass using ``movecm()'', -%rotate it, and then move it this way: -%\begin{verbatim} -%re6s = new Monomer.movecm(0,0,0).rot(180.0, 1,0,0).move(14.2, 0, 0) -%\end{verbatim} -%By default all rotations are about the origin, not the center-of-mass. -%You can also rotate a molecule around it's center-of-mass using ``rotcm()'' -%(without centering it first), and them move the molecule this way: -%\begin{verbatim} -%res6 = new Monomer.rotcm(180.0, 1,0,0).move(14.2, 0, 0) -%\end{verbatim} - - -\subsection{Customizing molecule \textit{types}} -\label{sec:molecule_customization} -You can create modified versions of existing molecule \textit{types}, -without having to redefine the entire molecule. For example: -\begin{verbatim} -MolecularComplex0 = MolecularComplex.move(-9.6,-6.2, 0).scale(0.3125) -\end{verbatim} -or equivalently: -\begin{verbatim} -MolecularComplex0 = MolecularComplex -MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125) -\end{verbatim} -This creates a new type of molecule named ``MolecularComplex0'' whose -coordinates have been centered and rescaled. -(Note that the ``scale()'' command only effects the atomic coordinates. -(You will have to override earlier force field settings, -such as atomic radii and bond-lengths in order for this to work properly.) -If we want to make additional customizations -(such as adding atoms, bonds, or molecular subunits), we could use this syntax: -\begin{verbatim} -MolecularComplex0 = MolecularComplex - -# Add some new atoms connecting the two polymers in the mol_complex - -MolecularComplex0 inherits ForceField { - write("Data Atoms") { - $atom:t1 $mol:. @atom:CA 0.0 23.0 0.0 0.0 - $atom:t2 $mol:. @atom:CA 0.0 24.7 4.0 0.0 - $atom:t3 $mol:. @atom:CA 0.0 24.7 8.4 0.0 - $atom:t4 $mol:. @atom:CA 0.0 23.0 12.4 0.0 - } - write("Data Bonds") { - $bond:b1 @bond:Backbone $atom:polymers[0]/res7/CA $atom:t1 - $bond:b2 @bond:Backbone $atom:t1 $atom:t2 - $bond:b3 @bond:Backbone $atom:t2 $atom:t3 - $bond:b4 @bond:Backbone $atom:t3 $atom:t4 - $bond:b5 @bond:Backbone $atom:t4 $atom:polymers[1]/res7/ca - } -} - -# Center and rescale the atoms in all "MolecularComplex0" -MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125) -\end{verbatim} -The result of these modifications is shown in figure \ref{fig:mol_complex}b). -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[height=3cm]{mol_complex_LR.jpg} -\hspace{1cm} -\textbf{b)} -\includegraphics[height=3cm]{mol_complex+mol_complex0_transparent_LR.jpg} -%\newline -%\vspace{10 mm} -%\newline -\caption{ -\label{fig:mol_complex} -\textbf{a)} -The ``MolecularComplex'' molecule. This is a contrived example consisting of -two ``Polymers''. See section \ref{sec:2beadPolymer} -\textbf{b)} -A customized version of the ``MolecularComplex'' molecule. -(The original ``MolecularComplex'' is shown faded in the background for comparison.) -} -\end{figure} - - %\textit{Note1: Coordinate transformations applied to entire - %molecule types are an experimental feature as of 2013-4-07.) - %SINCE THEN THIS FEATURE HAS BEEN TESTED. IT SEEMS TO WORK. - - -\textit{Note: These coordinate transformations will be -applied \textbf{after} the molecule is constructed. -(If you add atoms to the molecule, these will be added before -the coordinate transformations are applied, -even if you issue the command later.) -Consequently, to make things clear, -I recommend placing the coordinate transforms applied to -an entire molecule type \textbf{after} all of its internal details -(bonds, atoms, subunits) have been declared, as we did here.} - -\subsubsection*{\textit{(Advanced)} Inheritance} -\label{sec:inheritance_intro} -The \textit{MolecularComplex0} molecule is a type of \textit{MolecularComplex} molecule. -For those who are familiar with programming, -relationships like this are analogous to the relationship -between parent and child objects in an object-oriented programming language. - %What we have done is equivalent to saying that - %\textit{MolecularComplex0} inherits from \textit{MolecularComplex}. -More general kinds of inheritance are supported by moltemplate -and are discussed in section \ref{sec:inheritance}. - -\subsubsection*{\textit{(Advanced)} Multiple Inheritance} -If we wanted, we could have created a new molecule type -(like \textit{``MolecularComplex0''}) -which includes atom types and features from -\textit{multiple} different types of molecules. -Section \ref{sec:inheritance} mentions one way to do this -and section \ref{sec:inheritance_vs_object_composition} -discusses alternate approaches. - - - - - - - - -\section*{Advanced moltemplate usage} - - - -\section{Portability: Using \textit{LT files} for force-field storage} -\label{sec:spce_example_robust} -The ``.LT'' format is a flexible file format -for storing force field parameters in LAMMPS. -If you want to share your ``.LT'' file with others, it's -not safe to assume that all interactions use the same standard formula. - -\subsection{Mixing molecule types} -LAMMPS has the ability to combine molecules using multiple different -force-field styles together using. - %Atoms of one type may interact with - %each other using inexpensive Lennard-Jones potentials. - %Other atoms in the same simulation - %may interact using tabulated potentials, - %orientation-dependent ellipsoidal potentials, - %or even more complex 3-body forces (for example). - %Each of these different force-fields is calculated - %using code from different source files. - %LAMMPS is popular among users who add - %their own custom source files. -In section \ref{sec:spce_example}, -we provided an example of an SPCE water molecule model. -This example was simple to understand. -However, as written, it would be impossible to combine this definition of water -with other molecules which don't share the same simple bond or angle styles. -For example, we used harmonic restoring forces to preserve the water angle -at $109.47^\circ$, but other users may want to mix this SPCE water with a small -number of molecules which use a more complicated angular potential formula, -or tabular angle potentials. -Using the ``hybrid'' keyword, you can avoid this limitation. - %being limited to one particular - %formula to describe all of the bonds, angles, dihedrals - %(and pair and improper) interactions. -A more robust example is included below. - -\begin{verbatim} -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - # AtomID MolID("."=this) AtomType charge coordX coordY coordZ - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - # atom-type Mass - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - # -- Forces between atoms (non-bonded) -- - - # atomTypeI atomTypeJ pair-style-name parameter-list - write("In Settings") { - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - } - - # -- Forces between atoms (bonded) -- - - # bond-id bond-type atom-id1 atom-id2 - write("Data Bonds") { - $bond:oh1 @bond:OH $atom:O $atom:H1 - $bond:oh2 @bond:OH $atom:O $atom:H2 - } - - # bond-type bond-style-name parameter-list - write("In Settings") { - bond_coeff @bond:OH harmonic 200.0 1.0 - } - - # angle-id angle-type atom-id1 atom-id2 atom-id3 - write("Data Angles") { - $angle:hoh @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - # angle-type angle-style-name parameter-list - write("In Settings) { - angle_coeff @angle:HOH harmonic 200.0 109.47 - } - - # miscellaneous - write_once("In Settings") { - group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fSHAKE during minimization.) - } - -} # SPCE -\end{verbatim} -There are two differences between this molecule definition -and the ``spce\_simple.lt'' example from section -\ref{sec:spce_example}: - -\subsubsection*{Hybrid force field styles} - %Each one of these ``\_style'' commands above contains the - %``hybrid'' keyword, and followed by a single force-field style - %(such as ``harmonic'', or ``lj/charmm/coul/long''). -To experienced LAMMPS users, it may seem strange -that in this example that we have chosen ``hybrid'' -styles followed by only one force-field style (``harmonic''). - %This is due to a quirk in the way LAMMPS reads input script files: - %We do this so that we later have the option to customize - %the force field style for every - %pair\_coeff, - %bond\_coeff, - %angle\_coeff, - %dihedral\_coeff, - %and improper\_coeff command. - %This syntax is only allowed when using ``hybrid'' styles. - %It's nice to have the option to be able to - %customize force-field style after every interaction. - %Again, we don't need to do that if we are only simulating water, - %it might be necessary if we are combining SPCE water with other - %molecule types which use different styles. -However this will make your molecule easier to share with others. -When other people use your LT file, they can override these -styles as explained in section \ref{sec:overriding_styles}. - -%\subsection{Include a default style:} -%LAMMPS requires users to include -%``atom\_style'',``bond\_style'', ``angle\_style'' -%commands in the ``Init'' section -%(which is part of the LAMMPS input script). -%We did this at the beginning of the definition of the ``SPCE'' molecule. -%The bond and angle styles may clash with the force-field styles -%used by other molecules we might want to interact with. -%Presumably the final list of styles will be specified later on by the users -%who include our ``spce.lt'' molecular file into their simulations, -%overriding our settings. -%However it's always a good idea to provide a list of \textit{default styles} -%just in case they don't. - -%\subsubsection*{Splitting molecule definitions into multiple files.} -%Alternately, we could eliminate the ``In Init'' section from our -%``spce.lt'' file and create another LT file containing the following -%additional text: -% %# -- All settings below are optional and can be overridden later.-- -%\begin{verbatim} -%# file "spce_defaultstyles.lt" -%SPCE { # <-- Append additional content to the "SPCE" molecule -% write_once("In Init") { -% # -- Default styles (for solo "SPCE" water) -- -% units real -% atom_style full -% pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 -% bond_style hybrid harmonic -% angle_style hybrid harmonic -% kspace_style pppm 0.0001 -% pair_modify mix arithmetic -% } -%} -%\end{verbatim} -%\textit{ -%(Note that additional ``SPCE \{...\}'' wrapper -%merely appends additional content -%to the ``SPCE'' molecule defined in ``spce.lt''. -%This does not overwrite SPCE.) -%} -%Splitting up a molecule into multiple files is usually -%not necessary, especially for small molecules. - - - %(We note that it is necessary to include the ``hybrid'' keyword in the - %``pair\_style'' and ``bond\_style'' commands because this changes the syntax - %of the ``pair\_coeffs'', ``bond\_coeffs'', and other ``coeffs'' commands.) - - - -\subsection{Combining molecules with different force field styles} -\label{sec:overriding_styles} -\textit{Later on}, if a user wants to combine the SPCE water molecule -with another molecule which uses a tabular pair\_style (for example), -they would have to specify the complete hybrid pair\_style in the -``Init'' section of their LT file. For example: -\begin{verbatim} -import "spce.lt" -import "other_molecule.lt" - -write_once("In Init") { - pair_style hybrid lj/charmm/coul/long 9 10 10 table spline 1000 -} -\end{verbatim} -Note: By placing the ``write\_once("In Init")\{ \}'' statement -\textit{after} ``import "spce.lt"'', this insures that -the pair\_style commands issued here will override the -pair\_style commands issued earlier ``spce.lt''. -% bond_style hybrid harmonic nonlinear -% angle_style hybrid harmonic cosine/periodic -This allows moltemplate users users to combine their molecules -``spce.lt'' file shown here -with other template files without modification -(assuming the atom styles match). - - -\subsubsection*{Warning: Force-field parameters belong in ``In Settings'', not ``Data''} - -LAMMPS allows users to store force-field parameters (``Coeffs'') in two places: -a DATA file, \textit{or} an INPUT script. -Similarly, moltemplate technicaly allows you to store these parameters in -in the ``Data'' sections of your .LT file: -\begin{list}{} -\item write\_once("Data Pair Coeffs") -\item write\_once("Data Bond Coeffs") -\item write\_once("Data Angle Coeffs") -\item write\_once("Data Dihedral Coeffs") -\item write\_once("Data Improper Coeffs") -\item -\end{list} - -\textit{However, for portability reasons, this is discouraged.} -Instead, declare your force field parameters -as we do in this manual, -using the corresponding input script commands. -(For example, ``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', - ``dihedral\_coeff'', and ``improper\_coeff''. -As in the examples, all of these commands belong in the -``write\_once("In Settings")'' sections of your .LT files.) - - -\subsection{Nesting} -\label{sec:nesting} -Molecule names such as ``Solvent'' (or even ``Water'') -are short and easy to type, but are vague and are not portable. -If you use common, generic molecule names, you will not be able -to combine your molecule templates with templates written -by others (without carefully checking for naming conflicts). -LT files were meant to be used for storing -and exchanging libraries of different molecule types. - -Suppose, for example, that you want to run a simulation consisting of -different molecule types, each of which belong to different LT files. -Suppose two of the LT files both happen to contain definitions for -``Water''. -Moltemplate does not detect these name clashes automatically -and instead attempts to merge the two versions of ``Water'' together, -(most likely creating a molecule with 6 atoms instead of 3). -This is presumably not what you want. - -As the number of molecule types grows, -the possibility of naming clashes increases. -As the behavior of the same molecule can be approximated -using many different force fields, -one has to be careful to avoid clashing molecule names. - -To alleviate the problem, you can ``nest'' your -molecules inside the definition of other molecules or -namespace objects. -This reduces the scope in which your molecule is defined. -See section \ref{sec:butane} for an example. - - -\subsection{A simple force-field example} -Force-field parameters can be shared by groups of related molecules. -In the example below, we create an object named ``TraPPE''. -Later we use it to define a new molecule named ``Cyclopentane''. - -The following example defines a coarse-grained (united-atom) -version of a ``cyclopentane'' molecule. (Hydrogen atoms have been omitted.) -In this example, only the atom types (and positions) and the bonds -connecting them need to be specified. -The interactions between them are determined automatically -by the settings in the force-field file ``trappe1998.lt''. -\begin{verbatim} -import "trappe1998.lt" - -cyclopentane { - - # AtomID MolID('.'=this) AtomType charge coordX coordY coordZ - write("Data Atoms") { - $atom:c1 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.000000000 1.0000000 - $atom:c2 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.951056516 0.3090170 - $atom:c3 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.587785252 -0.809017 - $atom:c4 $mol:. @atom:TraPPE/CH2 0.0 0.0000 -0.587785252 -0.809017 - $atom:c5 $mol:. @atom:TraPPE/CH2 0.0 0.0000 -0.951056516 0.3090170 - } - - write("Data Bonds") { - $bond:bond1 @bond:TraPPE/CC $atom:c1 $atom:c2 - $bond:bond2 @bond:TraPPE/CC $atom:c2 $atom:c3 - $bond:bond3 @bond:TraPPE/CC $atom:c3 $atom:c4 - $bond:bond4 @bond:TraPPE/CC $atom:c4 $atom:c5 - $bond:bond5 @bond:TraPPE/CC $atom:c5 $atom:c1 - } -} -\end{verbatim} -(The ``TraPPE/'' is explained below.) -We can create copies of this molecule in the same way we did with SPCE: -\begin{verbatim} -# A cubic lattice of 125 cyclopentane molecules (12-angstrom spacing) -mols = new Cyclopentane [5].move(0,0,12) [5].move(0,12,0) [5].move(12,0,0) -\end{verbatim} -Unlike the SPCE example, we don't have to specify all of the interactions -between these atoms because the atom and bond types (CH2, CC). -match the type-names defined in the ``trappe1998.lt'' file. -This file contains a collection of atom types and -force-field parameters for coarse-grained hydrocarbon chains. -(See \cite{TraPPE} for details.) -This way, the ``CH2'' atoms in cyclopentane will interact with, -and behave identically to any ``CH2'' atom from any other molecule -which uses the TraPPE force field. -(The same is true for other atom types, and interaction-types - which are specific to ``TraPPE'', such as -``@atom:TraPPE/CH3'', ``@bond:TraPPE/CC'', etc... - %\textit{Note:} By default, all variables are \textit{local} variables. -Another molecule which uses the TraPPE force field is discussed -later in section \ref{sec:butane}.) -The important parts of the ``trappe1998.lt'' file are shown below: -\subsubsection{Namespace example} -\label{sec:trappe} -\begin{verbatim} -# -- file "trappe1998.lt" -- - -TraPPE { - write_once("Data Masses") { - @atom:CH2 14.1707 - @atom:CH3 15.2507 - } - write_once("In Settings") { - bond_coeff @bond:CC harmonic 120.0 1.54 - angle_coeff @angle:CCC harmonic 62.0022 114 - dihedral_coeff @dihedral:CCCC opls 1.411036 -0.271016 3.145034 0.0 - pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 - pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 - # (Interactions between different atom types use mixing rules.) - # (Hybrid styles were used for portability.) - } - write_once("Data Angles By Type") { - @angle:CCC @atom:C* @atom:C* @atom:C* @bond:CC @bond:CC - } - write_once("Data Dihedrals By Type") { - @dihedral:CCCC @atom:C* @atom:C* @atom:C* @atom:C* @bond:CC @bond:CC @bond:CC - } -} -\end{verbatim} -In addition to the atom-type names and masses, -this file stores the force-field parameters (coeffs) for the -interactions between them. - -\subsubsection*{Bonded interactions \textit{by type}} -Again, the ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections -tell moltemplate.sh that bonded 3-body and 4-body interactions exist between -any 3 or 4 consecutively bonded carbon atoms (of type CH2, CH3, or CH4) -assuming they are bonded using ``CC'' (saturated) bonds. -The ``*'' character is a wild-card. -``C*'' matches ``CH2'', ``CH3'', and ``CH4''. -(Bond-types can be omitted or replaced with wild-cards ``@bond:*''.) - -%(moltemplate.sh can automatically generate bonded angle, dihedral, and improper -%interactions between bonded atoms according to their \textit{type} -%as well as bond type connecting them. -%Note: The syntax used in the ``Data Angles By Type'' and ``Data Dihedrals By Type'' -%sections is explained in more detail in appendix \ref{sec:nbody_by_type}. -% -%The ability to specify interactions by atom type instead of atom ID hardly -%matters for the simple water molecule example above but it is useful for -%large molecules. However it makes the LT file format useful for storing -%force-field parameters. It allows local interactions to be specified between -%atoms in complicated molecules which have not been defined yet, (based on -%their local connectivity and atom type). - - - -\subsubsection*{Namespaces and nesting:} -Names like ``CH2'' and ``CC'' are extremely common. -To avoid confusing them with similarly named atoms and bonds -in other molecules, we enclose them (``nest'' them) within a -\textit{namespace} (``TraPPE'', in this example). -Unlike ``SPCE'' and ``Cyclopentane'', ``TraPPE'' is not a molecule. -It is just a container of atom types, bond-types and -force-field parameters shared by other molecules. -We do this to distinguish them from other atoms and bonds -which have the same name, but mean something else. -Elsewhere we can refer to these atom/bond types as -``@atom:TraPPE/CH2'' and ``@bond:TraPPE/CC''. -(You can also avoid repeating the cumbersome ``TraPPE/'' prefix - for molecules defined within the TraPPE namespace. - For example, see section \ref{sec:butane}.) - - - - - -\subsection{Nested molecules} -\label{sec:butane} -Earlier in section \ref{sec:trappe}, we created an object named ``TraPPE'' -and used it to create a molecule named ``Cyclopentane''. -Here we use it to demonstrate nesting. -Suppose we define a new molecule ``Butane'' consisting of 4 coarse-grained -(united-atom) carbon-like beads, whose types are named ``CH2'' and ``CH3''. -\begin{verbatim} -# -- file "trappe_butane.lt" -- - -import "trappe1998.lt" - -Butane { - write("Data Atoms"){ - $atom:c1 $mol:. @atom:TraPPE/CH3 0.0 0.419372 0.000 -1.937329 - $atom:c2 $mol:. @atom:TraPPE/CH2 0.0 -0.419372 0.000 -0.645776 - $atom:c3 $mol:. @atom:TraPPE/CH2 0.0 0.419372 0.000 0.645776 - $atom:c4 $mol:. @atom:TraPPE/CH3 0.0 -0.419372 0.0000 1.937329 - } - write("Data Bonds"){ - $bond:b1 @bond:TraPPE/CC $atom:c1 $atom:c2 - $bond:b2 @bond:TraPPE/CC $atom:c2 $atom:c3 - $bond:b3 @bond:TraPPE/CC $atom:c3 $atom:c4 - } -} -\end{verbatim} - %Note that we inserted ``../TraPPE/'' prefix before ``CH2'', for example, - %to inform moltemplate/ttree that we want to use the ``CH2'' - %atom that defined inside ``../TraPPE''. - %(This is the same thing we did in section \ref{sec:trappe}.) - %The ``../'' before ``TraPPE'' is optional. - - %It informs moltemplate.sh that ``TraPPE'' was defined - %in the parent's environment (IE, one level up). - %(Note: If you omit the ``../'', moltemplate will automatically - %look for it there in any case, so this is optional.) - -Alternately, as mentioned above, it may be simpler to nest our ``Butane'' -within ``TraPPE'', so that so that it does not get confused with other -(perhaps all-atom) representations of butane. In that case, we would use: -\begin{verbatim} -# -- file "trappe_butane.lt" -- - -import "trappe1998.lt" - -TraPPE { - Butane { - write("Data Atoms"){ - $atom:c1 $mol:. @atom:../CH3 0.0 0.419372 0.000 -1.937329 - $atom:c2 $mol:. @atom:../CH2 0.0 -0.419372 0.000 -0.645776 - $atom:c3 $mol:. @atom:../CH2 0.0 0.419372 0.000 0.645776 - $atom:c4 $mol:. @atom:../CH3 0.0 -0.419372 0.0000 1.937329 - } - write("Data Bonds"){ - $bond:b1 @bond:../CC $atom:c1 $atom:c2 - $bond:b2 @bond:../CC $atom:c2 $atom:c3 - $bond:b3 @bond:../CC $atom:c3 $atom:c4 - } - } -} -\end{verbatim} -Note: Wrapping Butane within ``TraPPE\{ \}'' clause merely appends -additional content to be added to the ``TraPPE'' object defined -in the ``trappe1998.lt'' file (which was included earlier). -It does not overwrite it. -Again ``../'' tells moltemplate use the ``CH2'' atom -defined in the context of the TraPPE environment (IE. one level up). -This insures that moltemplate does not create a new ``CH2'' atom type -which is local to the Butane molecule. -(Again, by default all atom types and other variables are local. -See section \ref{sec:variable_scope}.) - % However moltemplate.sh does check the parent/ancestor environments - % before creating a new variable, so ``../'' is not strictly necessary - % in this example.) - -To use this butane molecule in a simulation, -you would import the file containing the butane definition, -and use a ``new'' command to create one or more butane molecules. -\begin{verbatim} -import "trappe_butane.lt" -new butane = TraPPE/Butane -\end{verbatim} -(You don't need to import ``trappe1998.lt'' in this example because -it was imported within ``trappe\_butane.lt''.) -The ``TraPPE/'' prefix before ``Butane'' lets moltemplate/ttree -know that butane was defined \textit{locally} within TraPPE. - - %Of course, additional molecules can be added to - %the existing TraPPE namespace by enclosing them within ``TraPPE\{ \}'', - %brackets, in addition to ``Butane''. - - -\textit{Note: An alternative procedure using \textbf{inheritance} -exists which may be a cleaner way to handle these kinds of relationships. -See sections \ref{sec:inheritance} and \ref{sec:multiple_inheritance}.} - -\subsection{Path syntax: ``../'', ``.../'', and ``\$mol:.''} -\label{sec:paths} -Generally, multiple slashes (``/'') as well as (``../'') can be -used build a path that indicates the (relative) location -of any other molecule in the object hierarchy. -(The ``.'', ``/'' and ``..'' symbols are used here in the same way -they are used to specify a path in a unix-like file-system. -For example, the ``.'' in ``\$mol:.'' refers to the -current molecule (instance), in the same way that -``./'' refers to the current directory. -(Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}}) - -A slash by itself, ``/'', refers to the \textit{global environment}. -This is the outermost environment in which all molecules are defined/created. - %\textit{ - %(Details: These symbols can be used to navigate - %both the hierarchy of defined molecule \textbf{types}, - %(when preceded by @), - %or the hierarchy of \textbf{instantiated} molecules, - %(when preceded by \$).) - %} - - -\subsubsection{\textit{(Advanced)} Ellipsis notation ``.../''} -\label{sec:ellipsis_type} -If you are using multiple levels of nesting, -and if you don't know (or if you don't want to specify) where -a particular molecule type or atom type (such as ``CH2'') was defined, -you can refer to it using ``.../CH2'' -instead of ``../CH2''. -The ``...'' ellipsis syntax searches up the tree of nested -molecules to find the target (the text following the ``/'' slash). - -\subsubsection{\textit{(Advanced)} \$mol:... notation} -\label{sec:ellipsis_mol} -Recall that LAMMPS allows users the option to assign -\textit{molecule-IDs} to each atom. -(In the water example (section \ref{sec:spce_example}), atoms in -each water molecule is assigned to a molecule-ID, denoted ``\$mol:.''. -In that example, the ``.'' was the name of that molecule's ID.) - -If you want to build large molecules using smaller pieces as building-blocks -moltemplate has a way to allow all the the atoms to share the same molecule-ID. -To refer to the ID of the molecule to which you belong, -use ``\$mol:...''. (If none of the molecule-objects which -instantiate the current molecule-object define a variable in the \$mol category, -then a new local \$mol variable will be created automatically.) -This means that the second column of each line of the ``Data Atoms'' section -should contain ``\$mol:...'' -(assuming ``atom\_style full'' or ``molecular'' is used). - -The ``...'' syntax is explained more formally -in appendix \ref{sec:adv_variable_syntax}.) - - - - -\subsection{\textit{using namespace} syntax} -\label{sec:using_namespaces} - -Because the \textit{Butane} molecule was defined within the \textit{TraPPE} -environment, you normally have to indicate this when you refer to it later. -For example, to create a copy of a \textit{Butane} molecule, -you would normally use: -\begin{verbatim} -import "trappe_butane.lt" - -butane = new TraPPE/Butane -\end{verbatim} - -However for convenience, you can use the -\mbox{``\textbf{using namespace}''} declaration -so that, in the future, you can quickly refer to any -of the molecule types defined within \textit{TraPPE} directly, -without having to specify their path. -\begin{verbatim} -import "trappe_butane.lt" - -using namespace TraPPE - -butane = new Butane -\end{verbatim} -\subsubsection*{This only works for molecule types, not atom types} -Unfortunately, you still \textit{must} always -\textbf{refer to} atom types, bond types, and any other -\textbf{primitive types explicitly} (by their full path). -For example, the second line in the \textit{``Data Atoms''} in the example -below does not refer to the \textit{CH2} atom type defined in \textit{TraPPE}. -(Instead it creates a \textit{new} atom type, -which is probably not what you want.) -\begin{verbatim} -import "trappe_butane.lt" -using namespace TraPPE -butane = new Butane -write("Data Atoms") { - $atom:c1 $mol @atom:TraPPE/CH2 0.0 0.41937 0.00 1.9373 # <-- yes - $atom:c2 $mol @atom:CH2 0.0 -0.41937 0.00 -0.6457 # new atom type? -} -\end{verbatim} -If, for example, you want to leave out the ``TraPPE/'' prefix -when accessing the atom, bond, and angle types defined in TraPPE, -then instead you can define a new molecule which -\textit{inherits} from TraPPE. (See section \ref{sec:inheritance}.) - -\subsection{Inheritance} -\label{sec:inheritance} -We could have defined \textit{Butane} this way: -\begin{verbatim} -import "trappe1998.lt" - -Butane inherits TraPPE { - write("Data Atoms"){ - $atom:c1 $mol:. @atom:CH3 0.0 0.419372 0.000 -1.937329 - $atom:c2 $mol:. @atom:CH2 0.0 -0.419372 0.000 -0.645776 - $atom:c3 $mol:. @atom:CH2 0.0 0.419372 0.000 0.645776 - $atom:c4 $mol:. @atom:CH3 0.0 -0.419372 0.0000 1.937329 - } - write("Data Bonds"){ - $bond:b1 @bond:CC $atom:c1 $atom:c2 - $bond:b2 @bond:CC $atom:c2 $atom:c3 - $bond:b3 @bond:CC $atom:c3 $atom:c4 - } -} -\end{verbatim} -A molecule which \textit{inherits} from another molecule (or namespace) -\textit{is} a particular type of that molecule (or namespace). -Defining \textit{Butane} this way allows it to -access all of molecule types, atom types, and bond types, etc... -defined within \textit{TraPPE} as if they were defined locally. -(I did not have to refer to the CH3 atom types as ``@atom:TraPPE/CH3'', - for example.) - -\subsubsection{Multiple inheritance:} -\label{sec:multiple_inheritance} -A molecule can inherit from multiple parents. -This is one way you can allow the \textit{Butane} molecule -to borrow atom, bond, angle, dihedral, and improper types from -\textit{multiple} different force-field parents: -\begin{verbatim} -import "trappe1998.lt" -import "oplsaa.lt" - -Butane inherits TraPPE OPLSAA { - ... -} -\end{verbatim} -\textit{Details:Moltemplate attempts to resolve duplicate atom types or -molecule types if they are found in both parents, giving priority to the -first parent in the list of parents following the ``inherits'' keyword. -(``TraPPE'' in this example.) - %Note: This feature has not been rigorously tested as of 2013-4-07.) -} - -\subsubsection{Inheritance \textit{vs.} Nesting} -\label{sec:inheritance_vs_nesting} -If two molecules are related to each other this way: -\mbox{\textit{``A \textbf{is a} particular type of B''}}, -then consider using inheritance instead of nesting -(or object composition). -In this example (with \textit{Butane} and \textit{TraPPE}) -either nesting or inheritance would work. - - Again, one very minor advantage to nesting -\textit{Butane} inside \textit{TraPPE}, is that it prevents the name -\textit{Butane} from being confused with or conflicting with any other -versions of the \textit{Butane} molecule defined elsewhere. -(Usually this is not a consideration.) - -\subsubsection{Inheritance \textit{vs.} Object Composition} -\label{sec:inheritance_vs_object_composition} -On the other hand, if two molecules are related to each other this way: -\mbox{\textit{``A is \textbf{comprised of} B and C''}}, -then you might consider using object composition instead of inheritance. -For example: -\begin{verbatim} -import "B.lt" # <-- defines the molecule type "B" - -import "C.lt" # <-- defines the molecule type "C" - -A { - b = new B - c = new C -} -\end{verbatim} - - - - - - %\section{Inheritance} - %\label{sec:inheritance} - %\textit{New (experimental) feature as of 2012-3-31:} - % - %In this section we show a simple example of inheritance and nesting. - % - %\textit{INCOMPLETE DOCUMENTATION} - %\textit{I will finish this example later...} - % - %% \ref{fig:LPN} - %There's no need to define the tail twice. - %Instead use inheritance - %\begin{verbatim} - %CGLipid { - % # Both DOTAP and DOPC lipids share the same tail. - % # In the CGLipid model, the tail is represented by - % # a single linear chain. - % write("Data Atoms"){ - % $atom:c1 $mol:. @atom:C 0.0 0.419372 0.00000 -1.481799 - % $atom:c2 $mol:. @atom:C 0.0 -0.419372 0.00000 -2.773352 - % $atom:c3 $mol:. @atom:C 0.0 0.419372 0.00000 -4.064904 - % $atom:c4 $mol:. @atom:C 0.0 -0.419372 0.00000 -5.356457 - % $atom:c5 $mol:. @atom:C 0.0 0.419372 0.00000 -6.648010 - % } - % write("Data Bonds"){ - % $bond:c12 @bond:Tail $atom:c1 $atom:c2 - % $bond:c23 @bond:Tail $atom:c2 $atom:c3 - % $bond:c34 @bond:Tail $atom:c3 $atom:c4 - % $bond:c45 @bond:Tail $atom:c4 $atom:c5 - % } - % write("Data Angles"){ - % : - %} - %\end{verbatim} - %DOPC and DOTP differ only in the head group (which - %has only 1 atom in this coarse-grained version). - %\begin{verbatim} - %DOPC inherits CGLipid { - % write("Data Atoms"){ - % $atom:head $mol:. @atom:head 0.0 0.000 0.000 0.000 - % } - % write_once("Data Masses"){ - % @atom:. 245.0 - % } - % # Now connect the head to the tail - % write("Data Bonds"){ - % $bond:head-tail @bond:Head-Tail $atom:head $atom:c1 - % } - % : - %} - - %DOTAP inherits CGLipid { - % write("Data Atoms"){ - % $atom:head $mol:. @atom:head 0.0 0.000 0.000 0.000 - % } - % write_once("Data Masses") { - % @atom:. 122.0 - % } - % write("Data Bonds"){ - % $bond:head-tail @bond:Head-Tail $atom:head $atom:c1 - % } - % : - %} - %\end{verbatim} - % - %\textit{INCOMPLETE DOCUMENTATION} - %\textit{I will finish this example later...} - % - % - %\begin{verbatim} - %TubulinA { - % ... - %} - %TubulinB { - % ... - %} - %TubulinDimer { - % a = new A - % b = new B - %} - %\end{verbatim} - %\begin{verbatim} - %Tubulin { - % A { - % ... - % } - % B { - % ... - % } - % Dimer { - % a = new A - % b = new B - % } - %} - %\end{verbatim} - % - %\textit{INCOMPLETE DOCUMENTATION} - %\textit{I will finish this example later...} - - - -\section{Known bugs and limitations} -\label{sec:limitations} - -Please report any bugs you find by email to -\includegraphics[height=0.3cm]{author_email.png}, -or to the lammps-users mailing list. - -\textbf{1)} LAMMPS-style molecule-templates are \textit{not} supported. -The DATA files created by moltemplate are not -in the correct format to be read by the LAMMPS \textit{molecule} command. -(This is because this command was added after moltemplate was written.) -However the formats are similar, and the relevant information can be extracted -using a text-editor and converted to the other format. -(Using a text-editor and awk, or a spreadsheet program. -For more information on these file formats, -\url{http://lammps.sandia.gov/doc/read_data.html} -\url{http://lammps.sandia.gov/doc/molecule.html}.) -Again, feel free to contact \includegraphics[height=0.3cm]{author_email.png} -to request support for LAMMPS-style molecule templates. - - -\textbf{2)} \textbf{Moltemplate consumes a large amount of memory (RAM)} - -Memory use grows proportional to system size. -As of 2014-12-09, setting up a system of 1000000 atoms using moltemplate -currently requires between 2.7 and 12 GB of \textit{available} memory. -(Systems with many bonds and angles consume more memory, - as well as systems with a high molecule count.) - %(This is due to python's excessive memory usage.) -Unfortunately this code was not carefully written to minimize memory usage. -(In addition, python programs can require more than 10 -times as much memory as similar programs written in C/C++.) - %\textit{(I wish I had known this earlier.)} - -This problem might be alleviated by using other -python interpreters with a lower memory footprint. -Alternately, it may be necessary to split a large system into pieces, -run moltemplate on each piece, and combine the resulting data files -into one large data file later. - %(Each time, you can use the ``category()'' command to force the - % \$atom, \$bond, \$angle, \$dihedral, \$improper, and \$mol counters - % to begin at a number larger than 1, so that the values do not overlap.) - %A strategy for combining data files together is discussed - %in appendix \ref{sec:combining_data_files}. - -Also, computers with a moderate amount of RAM can be rented very cheaply. -(For example, see \url{https://cloud.google.com/compute/}.) - -\textit{When setting up large simulations with moltemplate, -consider using the \mbox{``ulimit''} command} -to prevent system crashes. -(If you are on a shared computer, ask an administrator to do this.) -If these options are not available, -you can always run a resource monitor (like ``top'') before -starting moltemplate and kill the process if it's memory usage exceeds 80\%. - - -\textbf{3)} Limited support for non-point-like atoms: - -As of 2017-8-31, only the ``full'', ``angle'', ``atomic'', ``charge'', -``sphere'', ``dipole'', and ``molecular'' styles have been tested. -Non-point-like atoms like ``ellipsoid'', ``tri'', ``line'' -\textit{should} also work with moltemplate. -However these objects -are \textit{not rotated correctly} -by the ``.rot()'' command -(or scaled correctly by the ``.scale()'' command). -More exotic exotic atom styles, such as -``wavepacket'', ``electron'', ``sphere'' and ``peri'' -have not been tested. -In addition, atom\_style \textbf{body} and -atom\_style \textbf{template} are \textit{not} -supported. -Feel free to contact \includegraphics[height=0.3cm]{author_email.png} -to request support for exotic atom styles. - - -\textbf{4)} -When placed at the end of a line, LAMMPS interprets -\textbf{the ``\&'' character} as a -request to merge two lines together. -\textit{It is usually safe to use this character inside -moltemplate write() or write\_once() commands.} -However in some rare cases, joining two lines together using -the ``\&'' character can confuse moltemplate. -For example, in a lammps input script command, -(like ``pair\_coeff'' or ``dihedral\_coeff''), -\textbf{the ``\&'' character should not appear before -the last ``@'' or ``\$'' variable is referenced.} -Also avoid using the ``\&'' character anywhere in the -``Data Atoms'', ``Data Bonds'', ``Data Angles'', ``Data Dihedrals'', ``Data Impropers'', ``Data Angles By Type'', ``Data Dihedrals By Type'', and ``Data Impropers By Type'' -sections. - -\textbf{5)} Triclinic boundary conditions have not been tested: - -As of 2014-12-09, support for PDB files with triclinic cells is experimental. -Please let me know if it is not working. - -\textbf{6)} Inconsistent support for wildcard characters (``*'' and ``?'') -\label{sec:wildcard_bug} - The wildcard character ``*'' - is interpreted differently in different parts of an LT file. - Wildcard characters work reliably and are used for \textit{string} - pattern matching when inside - ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', ``improper\_coeff'', - and most ``pair\_coeff'' commands, - as well as any of the \textit{``By Type''} sections - in an LT file (such as - \textit{``Data Angles By Type''}, - \textit{``Data Dihedrals By Type''}, and - \textit{``Data Impropers By Type''}). - However these wildcard characters \textit{do not} - within pair\_coeff commands that require \textit{more} - than 2 atom types as arguments. - (such as ``pair\_style hbond/dreiding/lj''. - However manybody pair\_styles which use ``pair\_coeff * *'' - notation work fine.) - As of 2017-8-31, wildcard characters (``*'', ``?'') also fail to work inside - \textit{``bond\_modify''} commands, and other commands used for running - active matter simulations. (Such commands are typically located within the - \textit{``write\_once("In Transitions")''} section of an .LT file.) - LAMMPS interprets ``*'' characters appearing here as - \textit{numeric ranges}, and their behavior depends on the - integers which moltemplate assigns to these variables, - \textit{not} the \textit{names} of the variables. - (See the official documentation for bond\_modify, and bond\_coeff - commands to see how ``*'' characters are interpreted. - This can lead to unintended side-effects and is discouraged. - The ``*'' character can be safely used in array brackets, \textit{[*]}, or in - the varios \textit{``\_coeff''} commands and \textit{``By Type''} sections. - (See section \ref{sec:array_wildcards_intro} - and appendix \ref{sec:nbody_by_type}.) - -\pagebreak - - - -\appendix -\section*{Appendices} - -\section{Bonded interactions ``By Type''} -\label{sec:nbody_by_type} - -Interactions between atoms in LAMMPS which are not bonded together -(ie ``non-bonded'' or ``pair'' interactions) -are specified \textit{by atom type}. -\textit{Bonded interactions} in LAMMPS, -(including 3-body angle, and 4-body dihedral and improper interactions), -are specified by unique \textit{atom ID number}. -(There are typically a large number of angles and bonds in -a typical molecule, and this information occupies the -majority of in a typical LAMMPS data file.) - -This has changed in moltemplate.sh. moltemplate.sh contains a -utility which can generate angles, dihedrals, and impropers -automatically by atom and bond \textit{type}. -(This utility is described in section \ref{sec:nbody_by_type_utility}.) -moltemplate.sh will inspect the network of bonds present in your system, -detect all 3-body, and 4-body interactions, and determine their type. -(Higher n-body interactions can also be defined by the user.) -Specifying interactions this way can eliminate significant redundancy -since many atoms share the same type. - -To make use of this feature, you would create a new section named -\mbox{``Data Angles By Type''}, \mbox{``Data Dihedrals By Type''}, -or \mbox{``Data Impropers By Type''} -whose syntax mimics the -\mbox{``Angles''}, \mbox{``Dihedrals''}, and \mbox{``Impropers''} -sections of a LAMMPS data file. -The syntax is best explained by example: - -\begin{verbatim} -write("Data Angles By Type") { - @angle:XCXgeneral * *C* * - @angle:CCCgeneral @atom:C @atom:C @atom:C * * - @angle:CCCsaturated @atom:C @atom:C @atom:C @bond:SAT @bond:SAT -} -\end{verbatim} - -%\begin{list}{} -%\item -The first line will generate a 3-body angle interaction -(of type \mbox{``@angle:XCXgeneral''}) -between any 3 consecutively bonded atoms -as long as the second atom's type-name contains the letter ``C''. -(Atom and bond type-names can contain wildcard characters *) - -%\item -The second line will generate a 3-body interaction -of type \mbox{``@angle:CCCgeneral''} -between any 3 atoms of type \mbox{``@atom:C''}, -regardless of the type of bonds connecting them. -(The last two columns, which are both wildcard characters, *, - tell moltemplate.sh to ignore the two bond types. - Since this is the default behavior - these two columns are optional and can be omitted.) - -%\item -The third line will generate a 3-body interaction of -type \mbox{``@angle:CCCsaturated''} -between any 3 atoms of type \mbox{``@atom:C''}, -if they are connected by bonds of type \mbox{``@bond:SAT''}. -%\end{list} - -Note: The 2nd and 3rd lines in this example will generate new interactions -which may override any angle interactions assigned earlier. - -\subsection*{Regular expressions} -Regular-expressions can also be used to match potential atom and bond types. -(To use regular expressions, surround the atom and -bond types on either side by slashes. -For example: \mbox{@atom:C[1-5]/}, should match -\mbox{@atom:C1} through \mbox{@atom:C6}.) -\textit{Note: This feature has not been tested as of 2014-12-09.} - -In a similar way, one can define ``Dihedrals By Type'' and -``Impropers By Type''. - - - % I THINK I FIXED THIS LIMITATION - % SO I COMMENTED OUT THIS NEXT SECTION: - % IGNORE ALL COMMENTED OUT TEXT IN THE PARAGRAPHS BELOW - %In all of these examples, the slash ``/'' following the - %@ character is explained below. - % - %\subsection*{Nesting: ``By Type'' interactions \textit{require full-path} variable syntax} - % - %Consider again the atom type named ``CH2'' defined within the ``trappe1998.lt'' - %example from section \ref{sec:nesting}. - %Every atom and bond type defined in that file was defined - %inside the ``TraPPE'' namespace. - %(That file contains a ``TraPPE {...}'' clause.) - %Consequently any atom types like ``CH2'' are \textit{nested variables}. - %It's \textit{full name} is ``@/atom:TraPPE/CH2'', not ``@atom:CH2''. - %However usually you don't have to refer to it this way. - %When you are inside the ``TraPPE{...}'' clause, it is sufficient - %to refer to this atom using ``@atom:CH2''. - % - %However moltemplate.sh uses an external program to automatically generate - %interactions by type. - %This program is not smart enough to understand nested variable syntax. - %So whenever ``write("Data Angles by Type") {...}'' is nested within - %a molecule definition, you must refer to the atom types using the - %\textit{full-path} syntax - %(for example: ``@/atom:TraPPE/CH2'', not ``@atom:CH2''). - - - - - - -\section{Using ltemplify.py to create an \textit{LT file}} -\label{sec:ltemplify} - -The ``ltemplify.py'' script can be used to convert existing simple LAMMPS -input script and data files into a single ``\textbf{.LT}'' file. -Users can pass one or more LAMMPS input scripts followed by a LAMMPS data file -to the ``ltemplify.py'' script as arguments. -(The data file must appear last in this list. See examples below.) -All atoms, bonds, angles, dihedrals, and impropers and their associated types -will be converted to moltemplate ``\$'' or ``@'' counter variables, -(and the relevant portion of each file will be moved to sections with the -correct header names). Coefficients, atom styles, and -most force-field styles and settings \textit{should} also -be included in the resulting .LT file. -ltemplify.py also understands simple group commands -(using ``id'', ``molecule'', or ``type'' styles) -and ``fix shake'' and ``fix rigid'' (untested 2015-1-04). -However most other fixes, and complex group commands are not understood. -Those commands must be added to the resulting .LT file manually. -(See section \ref{sec:ltemplify_limitations}.) - -\subsubsection*{Disclaimer} - -\textit{ltemplify.py is experimental software.} -The lemplify.py script has limited understanding of all of the features -available in LAMMPS. -Please look over the resulting ``.LT'' file and check for errors. -(If necessary, convert any remaining -atom, bond, angle, dihedral, or improper id or type numbers to the -corresponding \$ or @ variables.) -Some exotic pair styles which have their own special syntax -are not understood. -%(See section \ref{sec:ltemplify_limitations_pair}.) -These coeffs must be converted manually. -Support for ``group'' and ``fix'' commands is also limited. -(See section \ref{sec:ltemplify_fix_group}.) -Please report errors in the behavior of ltemplify.py. - -\subsubsection*{Reassigning variable names} - -Unfortunately, ltemplify.py does not attempt to pick \textit{good} -names for your atoms, bonds, or angles. -Currently, ltemplify.py generates type names and id names automatically, - %the numbers used in the original LAMMPS data file and input script(s), -resulting in atoms with names like ``\$atom:id1753'', -and types like ``@atom:type7''. -(Furthermore, if the user - %used the ``-atomtype'' or ``-mol'' or ``-atomid'' flags to extract -extracted only \textit{part} of the data file, then these -numbers probably do not begin at ``1''.) - %For example the first atom may be - %named and have atom-type ``@atom:type7''. - -Moltemplate will assign all of these variables to new numbers -when you run it on your LT file later (so the names and numbers do not matter). -Still, you may wish to use a text-editor (or \textit{sed}) to replace all -instances of ``@atom:type7'' with something more meaningful, like ``@atom:CG1'', -and ``@bond:Type3'' with ``@bond:C=C''. - - -\subsection{Examples} -\subsubsection*{Example 1} - -\begin{verbatim} -ltemplify.py -name Mol file.in file.data > mol.lt -\end{verbatim} - -This creates a template for a new type of molecule (named ``Mol''), -consisting of all the atoms in the lammps files you included, -and saves this data in a single LT file (``mol.lt''). -This file can be used with moltemplate.sh (and/or ttree.py) to -define large systems containing this molecule. - -Note: The input script (``file.in'' in this example) should appear - before the data file (``file.data'') in the argument list. - -In many cases, a LAMMPS data file may contain many copies of the same -molecule. In order to select one of these molecules you must manually -indicate the atoms which belong to that molecule. -To do that, use the following syntax: - -\subsubsection*{Example 2} - -\begin{verbatim} -ltemplify.py -name Mol -molid "1" file.in file.data > mol.lt -\end{verbatim} - - In this example, only atoms belonging to molecule 1 are extracted. - -This only works if you are using one of the ``molecular'' atom\_styles. -If you are using a different atom\_style, you can select the atoms you want -either by type or by id number. To do that use the following syntax: -\subsubsection*{Example 3} - -\begin{verbatim} -ltemplify.py -name Mol -atomtype "1 2 3" lammpsfile.in lammpsfile.data > mol.lt -\end{verbatim} - - In this example, only atoms whose type is 1, 2, or 3 are included. - -\subsubsection*{Example 4} - -\begin{verbatim} -ltemplify.py -name Mol -atomid "13 14 15 61*69" \ - lammpsfile.in lammpsfile.data > mol.lt -\end{verbatim} - - In this example, only atoms whose ids are - 13, 14, 15, and 61 through 69 are included. - - - -\subsubsection{ Fixes and Groups } -\label{sec:ltemplify_fix_group} - -ltemplify.py has \textit{limited} support for ``fix'' and ``group'' commands, -including ``fix shake'', ``fix rigid'', and ``fix poems''. -Other fixes must be added manually to the file generated by ltemplify.py. -(Such as fix ``restrain'', ``bond/create'', ``bond/break'', ``ttm'', etc...) - -ltemplify.py can understand simple (static) ``group'' commands, and will include them in the output file, if it can determine that they contain any relevant atoms. (Fixes depending on irrelevant groups are also deleted.) - - -\textit{Note: This feature has not been tested carefully. So please review all of the group and fix commands generated by ltemplify.py to make sure they refer to the correct atoms. And please report any bugs you find. (-Andrew 2014-10-29)} - - - - - -\subsection{Known bugs and limitations (ltemplify.py):} -\label{sec:ltemplify_limitations} -%\subsubsection*{Wildcard characters ``*''} -%Support for wildcards is not consistent throughout an LT file. -% -%Wildcard characters like ``*'' currently mean different things -%in different places. -%In the \textit{write\_once(``Data Angles By Type'') \{...\}} section, -%for example, the ``*'' and ``?'' wildcard characters are interpreted -%as \textit{string wildcards}. -%This means that ``@atom:C?'' will match ``@atom:C1'', ``@atom:C2'', and -%``@atom:CA'', but \textit{not} ``@atom:CA2''. -%However ``@atom:CH*'' will match all of these examples. -%(See appendix \ref{sec:nbody_by_type}.) -%Moltemplate ignores ``*'' characters elsewhere in an LT file, -%and leaves it up to LAMMPS. -% -% -%This means that a ``*'' character appearing in a -%\textit{pair\_coeff}, -%\textit{bond\_coeff}, -%\textit{angle\_coeff}, -%\textit{dihedral\_coeff}, -%\textit{improper\_coeff}, -%or -%\textit{group} -%command, for example, -%is interpreted (by LAMMPS) as a \textit{numeric wildcard}. -%A command like: -% %\mbox{``\textit{pair\_coeff @\{atom:B\}*@\{atom:D\} * lj/cut 0.15 3.6}''} -%\begin{verbatim} -%pair_coeff @{atom:B}*@{atom:D} * lj/cut 0.15 3.6 -%\end{verbatim} -%appearing in an LT file will be substituted with to a numeric equivalent: -% %\mbox{``\textit{pair\_coeff 2*4 * lj/cut 0.15 3.6}''}. -%\begin{verbatim} -%pair_coeff 2*4 * lj/cut 0.15 3.6 -%\end{verbatim} -%LAMMPS will then interpret the result according to its own rules. -%In this example, we have specified the pairwise interaction parameters -%between atom types 2,3,4 and all other atoms. (Subject to the constraint -%that the second atom type must be greater than the first atom type. -%This is a quirk in the way that LAMMPS interprets pair\_coeff commands.) -%For this reason, use of ``*'' characters in LT files is -%currently discouraged (unless part of a ``By Type'' section). - - -\subsubsection*{Exotic styles are not supported} -\label{sec:ltemplify_limitations_pair} -ltemplify.py does \textbf{not} understand the syntax of -exotic many-body pair\_styles such as tersoff, sw, meam, reax, dpd, edip, -dipole, lubricate, hbond/dreiding -(even though these styles are supported by moltemplate). -After running ltemplify.py, the user must manually edit the resulting ``.lt'' -files. For example: ltemplify.py will not understand wildcard characters -(``*'' characters) -which appear in the ``pair\_coeff'' commands or ``Pair Coeffs'' section. -You will have to remove the extra lines generated by ltemplify.py and -put the wildcard characters back (eg ``pair\_coeff * * ...'') manually. -(Later the user may need to run moltemplate using the appropriate ``-a'' - command line args to make sure the various atom types are assigned - to the correct numbers. This is usually needed in order to keep them - consistent with the order of parameters in the corresponding pair style's - input files. See section \ref{sec:manual_assignment}.) -In addition, auxiliary atom types (such as the ``hydrogen'' atom type -required by hbond/dreiding) -If you are using the ``hbond/dreiding'' pair style, you will -have to manually specify the atom type for the hydrogen-atom mediator -in every ``pair\_coeff'' command. - - -\subsubsection*{Wildcard characters (``*'') expansion} -As explained in section \ref{sec:limitations}, -moltemplate is often confused whenever wildcard characters (``*'' characters) -appear inside any of the the ``coeff'' commands -(or ``Coeff'' sections of the data file). -So ltemplify.py attempts to remove these characters and expand these commands, -generating multiple lines of output, and listing each atom type explicitly. -(This is also done for bond types, angle types, dihedral types, - and improper types.) -This may not be what you want. -(For example, this can be a problem if you are using a pair style -which requires you to specify ``* *'' for the atom types, such as -\textit{tersoff}, \textit{eam}, or \textit{sw}.) - - -\section{Visualization in VMD} -\label{sec:vmd_advanced} - -This appendix is only intended to give you a quick, -minimal list of features you need to know to -display your molecules using VMD. -These instructions were written for VMD 1.9 -and topotools 1.2. - %(See \cite{VMD} and \cite{topotools}). -For advanced VMD features, analysis, and rendering options, -consult the official VMD documentation at -\url{http://www.ks.uiuc.edu/Research/vmd/current/docs.html} - -\subsection{Customizing the appearance in VMD} -\label{sec:vmd_representation} -By default, VMD is likely to display your molecules with -points and lines, which can be ugly and difficult to see. -To alter the appearance of your molecules, select the -\textbf{Graphics}$\rightarrow$\textbf{Representations...} menu, -and then select an option from the -\mbox{\textbf{Drawing Method}} pull-down menu. -Atoms are colored by atom-type by default. -You can customize the color of each atom type by -\mbox{\textbf{Graphics}}$\rightarrow$\mbox{\textbf{Colors...}} -As of 2012-11-18, VMD arbitrarily allows you to -assign colors to \textit{only} the first 9 atom types. -However you can get around this limitation -using multiple \textit{representations} -customize the appearance of the -remaining atom types (as explained below). - -You may wish to use different representations for different molecules -or atom types. To do this, select the -\textbf{Graphics}$\rightarrow$\textbf{Representations...} menu -and click on then \mbox{\textbf{Selections}} tab. -Then click on the \mbox{\textbf{Create Rep}} -button to create multiple ``\textit{representations}'' of your system. -For each \textit{representation}, you can select different sets atoms, -and use different draw-styles, for those atoms. -For example, you can customize the color of these atoms manually -by choosing \textbf{ColorID} from the - %For each \textit{representation}, - %you can use different drawing and coloring - %methods, and change the atom and bond radii. - %To control the color manually, - %choose \textbf{ColorID} from the -\mbox{\textbf{Coloring Method}} pull-down menu. -Then, to the right of this menu, you can select the color -(which is represented by a number). -This will effect all of atoms in the current \textit{representation}. -You can also select a different \mbox{\textbf{Draw Style}} and -alter the atom and bond radii. - -You can select from the the list of \textit{representations} you have -already created -by clicking on the list under the \mbox{\textbf{Create Rep}} button. -(Double-clicking temporarily hides a \textit{representation} from view.) - %(You can also temporarily hide \textit{representations} by double-clicking - % on them in the list of selections below the \mbox{\textbf{Create Rep}} - % button.) - -Again, each \textit{representation} is usually assigned to -a different subset of atoms from the system. -To specify the atoms in each \textit{representation}, -click on the \mbox{\textbf{Selections}} tab. -By default ``all'' -atoms are selected, however you can select atoms according to atom -\textbf{type}, \textbf{index}, \textbf{molid}, -\textbf{charge}, \textbf{mass}, \textbf{x}, \textbf{y}, \textbf{z}. -This will limit the current display settings to a -subset of the atoms/bonds present in your system. -When selecting atoms, you can use complex boolean expressions -(containing one or more \textit{and} and \textit{or} operators -and parenthesis). -For more information and some examples, -see \url{http://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node19.html} -and -\url{http://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node87.html#ug:topic:selections}. - - %You can select from the list of \textit{representations} you have created - %You can selecting different atoms in each \textit{representation} - %as explained below. - -\textit{\textbf{Note:}} -In VMD/topotools, -the \textbf{type}, \textbf{index}, and \textbf{molid} -properties of each atom correspond -to the \textit{@atom}, \textit{\$atom}, and \textit{\$mol} -variables for each atom in moltemplate. - %associated with each atom in the ``Data Atoms'' section of your LT files. -Unfortunately, VMD does not understand moltemplate variable naming syntax -(discussed in section \ref{sec:variables}). -Instead, in VMD, variables must be -specified by their numeric equivalents. -You can determine these numbers by reading the -\textit{output\_ttree/ttree\_assignments.txt} file. -(See section \ref{sec:ttree_assignments} for details.) -That file contains a table containing a list of the -numbers assigned to each \textit{@atom} (type), \textit{\$atom} (id), -and \textit{\$mol} (molecule-id) variable. - - - - - -\subsection{Visualizing periodic boundaries} -\label{sec:vmd_pbc} -To view the periodic box boundaries, -select the \textbf{Extensions}$\rightarrow$\mbox{\textbf{Tk Console}} menu, -and in the \textit{Tk Console} window, enter: -\begin{verbatim} -pbc box -\end{verbatim} -Note that the molecules in your system might not lie inside this box. -You can \textit{wrap} them inside the box using this command: -\begin{verbatim} -pbc wrap -compound res -all -\end{verbatim} -You may wish to center the box around a molecule. There are several ways to -do this. You can move the box manually this way: -\begin{verbatim} -pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} -pbc box -shiftcenterrel {0.0 0.15 0.0} -\end{verbatim} -This will shift the position of the box by 15\% in the Y direction. -(Distances are measured in units of box-length fractions, not Angstroms.) - -\textit{(Advanced usage: if you have a solute whose atoms are all -of type ``1'', surrounded by a solvent of atoms of type ``2'' -then you can also try this to center the box around it using: -``pbc wrap -sel type=1 -all -centersel type=2 -center com''. -The ``1'' and ``2'' are the @atom type numbers assigned by moltemplate. -This can be found in the output\_ttree/ttree\_assignments.txt file. -If you are viewing a trajectory, then this will modify the appearance -of every step in the trajectory, centering the box around the solute atoms.)} - -For more details visualizing periodic-boundaries, visit: -\url{http://www.ks.uiuc.edu/Research/vmd/plugins/pbctools} - -To prevent atom overlap, you should also check if your periodic boundary -conditions are too small. -To do that: -\begin{list}{} -\item a) select \mbox{\textit{Graphics}$\rightarrow$\textit{Representations}} -menu option -\item b) click on the "Periodic" tab, and -\item c) click on the - \textbf{+x}, \textbf{-x}, - \textbf{+y}, \textbf{-y}, - \textbf{+z}, \textbf{-z}, - and \textbf{self} checkboxes. -\end{list} - -When doing so, inspect the system to make sure the atoms which appear -occupy non-overlapping volumes in space. - - - -\section{Advanced moltemplate.sh Usage} -\label{sec:ttree_man_page} - - -moltemplate.sh has several optional command line arguments. -These are explained in below: - -\begin{verbatim} -Usage: - -moltemplate.sh [-atomstyle style] \ - [-pdb/-xyz/-raw coord_file] \ - [-a assignments.txt] file.lt - -Optional arguments: - --atomstyle style By default, moltemplate.sh assumes you are using the "full" - atom style in LAMMPS. You can change the atom style to "dipole" - using -atomstyle dipole. If you are using a hybrid style, - you must enclose the list of styles in quotes. For example: - -atomstyle "hybrid full dipole" - For custom atom styles, you can also specify the - list of column names manually (enclosed in quotes): - -atomstyle "molid x y z atomid atomtype mux muy muz" - Be careful to enclose the entire list in quotes("). - --raw raw_file The raw_file file should contain the atomic coordinates in RAW format. - RAW files are simple 3-column ASCII files containin the coordinates - for the atoms in the system. (One line per atom, 3 numbers per line. - The atoms must appear in the same order in the data file.) --xyz xyz_file An xyz_file argument should be supplied as an argument - following "-xyz". - This file should contain the atomic coordinates in xyz format. - (The atoms must appear in the same order in the data file.) - --pdb pdb_file The pdb_file file should contain the atomic coordinates in PDB format. - - This file should contain one ATOM or HETATM record per atom. Atoms - - are sorted by chainID, resID, insertCode, atomID (in that order). - This order must match the order the atoms appear in the data file. - - If the PDB file contains periodic boundary box information - (IE., a "CRYST1" record), this information is also copied - to the LAMMPS data file. - (Support for triclinic cells is experimental as of 2014-12-09. - Other molecular structure formats may be supported later. --a "@atom:x 1" --a assignments.txt - The user can customize the numbers assigned to atom, bond, - angle, dihedral, and improper types or id numbers by using - -a "VARIABLE_NAME VALUE" - for each variable you want to modify. If there are many - variables you want to modify, you can save them in a file - (one variable per line). For an example of the file format - run moltemplate.sh once and search for a file named - "ttree_assignments.txt". (This file is often located in - the "output_ttree/" directory.) Once assigned, the remaining - variables in the same category will be automatically assigned - to values which do not overlap with your chosen values. --b assignments.txt - "-b" is similar to "-a". However, in this case, no attempt - is made to assign exclusive (unique) values to each variable. --nocheck - Normally moltemplate.sh checks for common errors and typos and - halts if it thinks it has found one. This forces the variables - and categories as well as write(file) and write_once(file) - commands to obey standard naming conventions. The "-nocheck" - argument bypasses these checks and eliminates these restrictions. --checkff - This cause moltemplate.sh to check to make sure that there - are valid angle and dihedral interactions defined for every - 3 or 4 consecutively bonded atoms in the system - (defined in "Angles/Dihedrals By Type"). -\end{verbatim} - -\subsection{Manual variables assignment (``-a'' or ``-b'')} -\label{sec:manual_assignment} - -It is possible to manually customize the values assigned -to the atom types (or to any other ttree-style variables). - %Create a new file ("new\_assignments.txt" in the example below) - %containing the list of atom types you want to modify, - %and the numbers you want to assign them. - %(This is a two-column file which mimics the contents - %of the ``ttree\_assignments.txt'' file explained below.) -For example, consider the the ``spce.lt'' file shown earlier. -This file defines a single water molecule with two atom types -(hydrogen and oxygen). -Typically the ``O'' atom type is normally assigned to the integer ``1'', -and ``H'' would be assigned to ``2''. -This is because ``O'' appears before ``H'' in that file. -If you wanted to swap the order, you could swap the order -in which they first appear. - -Alternately you can specify the atom assignments directly -using one or more ``-a'' flags followed by a quoted assignment string: -\begin{verbatim} -moltemplate.sh -a '@atom:SPCE/O 2' system.lt -\end{verbatim} -This assigns the oxygen atom type to ``2''. -Note that quotes are necessary around the '@atom:SPCE/O 2' string, -which is a single argument. -(Also note that it is necessary to include SPCE/ before - %the ``H'' and - the O, - because in that example, - %these atoms - this atom - appeared (and - %were - was - thus defined) inside the SPCE molecule's environment. - Alternately, if - %they - it - had been defined outside, globally, - then you could refer to - %them - it - using - %``@atom:H'', or - ``@atom:O'') - -Variables need not be assigned to numbers. -If for some reason, you want to substitute ``a string'' everywhere -this atom type appears, you would do it this way: -\begin{verbatim} -moltemplate.sh -a '@atom:SPCE/O "a string"' system.lt -\end{verbatim} - -Multiple assignments can be made by using multiple ``-a'' flags: -\begin{verbatim} -moltemplate.sh -a '@atom:SPCE/O 2' -a '@atom:SPCE/H 1' system.lt -\end{verbatim} -However if you have a large number of assignments to make, -it may be more convenient to store them in a file. -You can create a two-column text file (for example ``new\_assignments.txt'') -and run moltemplate this way: -\begin{verbatim} -moltemplate.sh -a new_assignments.txt system.lt -\end{verbatim} -The contents of the ``new\_assignments.txt'' file in this example would be: -\begin{verbatim} -@atom:SPCE/O 2 -@atom:SPCE/H 1 -\end{verbatim} -The order of lines in this file does not matter. - - - %\subsubsection*{Using ``-pdb'' and ``-a'' together} - %If you are using the ``-pdb'', ``-xyz'', or ``-raw'' flags, - %these must appear first. - %The the ``-a'' (and ``-b'') flags must appear - %\textit{at the end} of the argument list - %(but before the ``.lt'' file). - %For example: - %\begin{verbatim} - %moltemplate.sh -pdb file.pdb -a '@atom:SPCE/O 2' system.lt - %\end{verbatim} - -\subsubsection*{Assigning \$angle, \$dihedral, \$improper variables} -In general any kind of variable can be assigned this way (not only atom types), -including \$mol, \$bond, @bond, @angle, \$angle, ... -as well as user-defined variable type. -\textit{Caveat: The only occasional exceptions are the -\$angle, \$dihedral, \$improper variables.} -(When ``Angles By Type'' interactions are selected by the user, -and mixed with regular ``Angles'', -all of the \$angle variables are automatically generated. - %The user does not have the freedom to assign any \$angle variables. -The same is true for ``Dihedrals By Type'' and ``Impropers By Type''. -See section \ref{sec:nbody_by_type_utility} for an explanation of -``By Type'' interactions.) - - -Angles, dihedrals, and impropers interactions are automatically generated, and -in this case the user does not have the freedom to assign these variables. - %``write('Data Angles By Types')'', - %``write('Data Dihedrals By Types')'', or - %``write('Data Angles By Types')'' - -\subsubsection*{The ``-b'' flag} -Note that when using the ``-a'' flag above, care will be taken to -insure that the assignment(s) are exclusive. -None of the atom types (other than @atom:SPCE/O) will be assigned ``2''. -(For this reason, using the ``-a'' flag to change the atom type - assignments can, in principle, alter the numbers assigned - other atom types, or variables.) - %in the same category.) -This usually the desired behavior. -However suppose, for some reason, that you wanted to -force a variable assignment, so that other -variables in the same category are not effected. -In that case, you can use the ``-b'' flag: -\begin{verbatim} -moltemplate.sh -b '@atom:SPCE/O 2' system.lt -\end{verbatim} -Keep in mind, that in this example, this could cause other atom-types -(for example ``@atom:SPCE/H'') to be assigned to overlapping numbers. - %For this reason, the ``-b'' flag is usually used only for - %custom user-defined variable categories - %(such as the ``\$monomerid'' counter example described - %in section \ref{sec:custom_categories}). - - -\subsubsection*{The ``ttree\_assignments.txt'' file} -\label{sec:ttree_assignments} -Generally, after running moltemplate.sh, a ``ttree\_assignments.txt'' -file will be created (or updated if it is already present) -to reflect any changes you made. -(This file is usually located in the ``output\_ttree/'' directory. - It can also be located the current directory ``./''.) -You can always check this to make sure that the atom types -(or any other ttree variables) were assigned correctly. - -The ``ttree\_assignments.txt'' file has the same format -as the ``new\_assignments.txt'' file example above. - -\textit{Note:} In both files, an optional slash, ``/'', - may follow the ``@'' or ``\$'' characters, - as in ``@/atom:SPCE/O''. -(This slash is optional and indicates -the environment in which the counter is defined. -The ``@atom'' counter is defined globally. -The ``\$resid'' counter example described -in section \ref{sec:custom_categories} is not.) - -\textit{Bug-warning: Using the ``delete'' command -may cause some of the instance variables -(specifically the \$atom, \$mol, \$bond, \$angle, \$dihedral, -and \$improper variables) -to be numbered incorrectly. -However static variables (beginning with @) should always be accurate. --Andrew 2013-4-07.} - - -\subsubsection*{lttree.py and ttree.py also accept ``-a'' and ``-b'' flags} -If for some reason, you are using ``lttree.py'' or ``ttree.py'' -instead of ``moltemplate.sh'', then the ``-a'' and ``-b'' flags explained -here also work with these scripts. They are not specific to moltemplate.sh. - - - - -\subsection{Customizing the counting method using \textit{category}} -\label{sec:custom_categories} -Variables in ``.lt'' files are assigned to integers by default, -starting with 1, and incrementing by 1. -This can be overridden using the ``category'' command. -For example, to create a new variable category named ``distance'' -which starts at $0$ and increments by $0.5$, -you would include this command in your LT file: -\begin{verbatim} -category $distance(0.0, 0.5) -\end{verbatim} -(This command should \textit{not} be used with traditional counter categories - like -\textit{\$atom, \$bond, \$angle, \$dihedral, \$improper, \$mol, -@atom, @bond, @angle, @dihedral,} and \textit{@improper}.) - - %\subsection{Combining files together} - %\label{sec:combining_data_files} - %This is useful if you are combining data files from two systems together. - %For example if a previous system contains - %317982 atoms, 292106 bonds, 275790 angles, - %259474 dihedrals, and 7520 impropers, - %then the next time you run moltemplate, you would insert the following text - %at the beginning of your LT file (system.lt) - %\begin{verbatim} - %category $atom(317983, 1) - %category $bond(292107, 1) - %category $angle(275791, 1) - %category $dihedral(259475, 1) - %category $improper(7521, 1) - %\end{verbatim} - %This will avoid overwriting the settings for these - %atoms, bonds, angles, dihedrals, and impropers in the previous system. - %The corresponding ``Atoms'', ``Bonds'', ``Angles'', ``Dihedrals'', - %and ``Impropers'' from the new DATA file can be directly appended to - %same sections from the old DATA file. - %(Note that the temporary files in the ``output\_ttree/'' - %with names like ``Data Atoms'', ``Data Bonds'', ``Data Angles'', ..., - %contain only the text from these sections and should make this task easier. - %See section \ref{sec:output_ttree}. - %If you need help to combine a large number of systems together, - %contact \includegraphics[height=0.3cm]{author_email.png} - %and we can work on an automated solution. - %I would like to eventually see moltemplate be used for large systems.) - -\subsection{Creating local independent counters} -\label{sec:cpath_simple} -By default variables in a given category are always assigned -to unique integers. -This can be overridden using the ``category'' command. -For example, you might have a variable that keeps track of -the monomer in every polymer. -The first monomer in a polymer is assigned ``1'', -the second monomer, ``2'', etc, -\textit{regardless} of the number of polymer in your system. - -To do this, we can create a new variable category named ``monomerid'' which -is defined within the scope of each instance of the ``Polymer'' molecule: -\begin{verbatim} -Monomer { - write("Data Atoms") { - $atom:ca @atom:CA $monomerid:. 0.0 0.0 0.0 0.0 - $atom:cb @atom:CB $monomerid:. 0.0 1.53 0.0 0.0 - } -} - -Polymer { - category $monomerid(1,1) - monomers = Monomer[100] -} - -polymers = Polymer[10] -\end{verbatim} -In this example, there are 10 polymers containing 100 monomers each. -The ``\$monomerid'' counters will be replaced with integers in the range -$1\ldots 100$, -(not $1\ldots 1000$, as you might expect). -Because the ``\$monomerid'' counter is local to the -protein it is defined within, -``\$monomerid'' variables in other proteins do not share the same counter, -and can overlap. - -\subsection{Counting order} -\label{sec:order} -Most variables are assigned automatically. -By default static variables (@) are assigned in the order -they appear in the file (or files, if multiple LT files are included). -Subsequently, instance variables (\$) -are assigned in the order they are created during instantiation. -However you can customize the order in which they are assigned. - -\subsubsection*{Ordering} - -LT files are parsed by moltemplate.sh/lttree.py -in multiple stages. -The ``write\_once()'' and ``write()'' commands are carried out -in the static and instance phases respectively, as explained below. - -\subsubsection*{The \textit{static} phase} - -In the ``static'' phase, -``write\_once()'' statements are carried out in the order they are read -from the user's input file(s) -(regardless of whether or not they appear in nested classes). -Any ``include'' commands will effect this order. -After processing the class definitions, and carrying out -the ``write\_once()'' commands, -lttree.py begins the instantiation phase. - -\subsubsection*{The \textit{instantiation} phase} - -During this phase, lttree.py makes copies of (instantiates) classes -which were requested by the user using the ``new'' command. -During this stage, lttree.py also appends data -to files using the ``write'' command. -(In this manual, the ``write()'' and ``new'' are called instance commands.) -The sequence of alternating ``write()'' and ``new'' commands in the -order that they appear in the user's input file(s). -``new'' commands recursively invoke any instance commands for each -copy of the class they create. - %Instantiation proceeds recursively, creating new copies of classes - %which appear in ``new'' statements defined within a class. - - %\subsubsection{Instance variables ordering (\$)} - %\label{sec:order_customization} - %By default, variables with a \$ prefix - %are assigned in exactly the same order - %that the ``write()'' commands are carried out - %(as described above). - % - %\subsubsection*{The ``-order-dfs'' command} - %\textit{(This is an experimental feature as of 2012-2-13.)} - %However, if the ``-order-dfs'' command line option is selected, - %then instance variables (\$) are counted in the order they appear - %in the tree of instantiated classes (IE. the ``instance tree''), with only - %secondary regard to the order of the ``write'' commands that created them. - %Specifically, this means that the lowest numbers are assigned - %to ordinary variables defined outside any class definitions - %(a.k.a. ``global instance frame''). - %Attention is then turned to the variables belonging to - %the first class which is instantiated, - % %(IE. using the ``new'' command). - %and numbers are then assigned to these variables. - %Whenever a class contains any sub-instances, - %the variables in that sub-instance are assigned to numbers, recursively. - %(In other words, when deciding variable order, - % the tree of instantiated classes is traversed - % with a depth-first-search order.) - %Static variables (@) are effected in a similar way (see below). - % %This method of ordering pays no attention to the the order that - % %``write()'' commands would be executed, and the counting order is different. - %(For reference, this is also the order that variables are - % listed in the ``ttree\_assignments.txt'' file.) - - %\subsubsection*{The ``-order-file'' command} - %\textit{(This is an experimental feature as of 2012-2-13.)} - %If ``-order-file'' command line option is selected, - %then instance variables (\$) are primarily sorted - %according to the position that the variable first - %appears in the user input files. - %Position in the instance tree (as described above) - %is used as a secondary sorting criteria. - %After sorting, variables are then assigned - %to numbers in the order they have been sorted. - %This will not match the order that the - %``write()'' commands are carried out by lttree.py. - - -%\subsubsection*{Static variable ordering (@)} -% -%By default, static @ variables are assigned in the order that -%they appear in the user's input file -%(after any ``include'' commands have been carried out). -%This is true regardless of whether they appear in -%``write()'' or ``write\_once()'' commands, -%and whether they appear in nested classes. -%If ``-order-dfs'' is selected, then static @ variables are defined -%in the order they appear in the tree, -%with variables defined in the outermost nested class, -%(the global class named ``/'') define first. -%If this option is selected then static variables defined in -%``write\_once()'' commands are assigned to numbers first -%before any variables in ``write()'' command are processed. -%(Position in the input file is used as a secondary sort criteria.) -%On the other hand, the ``-order-file'' command line option -%(described above) does not modify the numeric ordering of static variables -%(because they are ordered according to file position by default). - -Again, the counting of instance variables (prefixed by ``\$'') -does not interfere with static variable assignment. -For example ``@atom:x'' and ``\$atom:x'' -correspond to different variables and -belong to different variable categories -(``@atom'' and ``\$atom'') -and they are assigned to numerical values independently. - - - -\section{Using \textit{lttree.py} or \textit{ttree.py} directly} -\subsection*{(bypassing moltemplate.sh)} -\label{sec:ttree} - -``moltemplate.sh'' is only a simple script which invokes ``lttree.py'', -and then combines the various output files generated by lttree.py into a -single LAMMPS input script and a data file, along with coordinate data. -``lttree.py'' then invokes ``ttree.py''. -``ttree.py'' lacks the ability to read or generate coordinates, but -is otherwise nearly identical to ``lttree.py'' and ``moltemplate.sh''. - -If in the future moltemplate.sh no longer works with some new, recently added -LAMMPS feature, you can bypass moltemplate.sh and run lttree.py -or ttree.py directly. -Everything moltemplate.sh does can essentially be done by hand with -a unix shell and a text editor. This procedure is outlined below. - - -\subsection{First run ttree.py} - -The syntax for running ``ttree.py'' is identical to the syntax for running -moltemplate.sh. The moltemplate.sh syntax is explained above. - -Unfortunately, ttree.py does not understand the -pdb, -xyz, or -raw arguments -for processing coordinate data. If you run ``ttree.py'' directly, then you -must extract the coordinate data from these files yourself and insert it into -your lammps input files manually. This is explained below. - -Example: -Go to the examples/waterSPCE/ directory and run: - -ttree.py system.lt - -This will prepare LAMMPS input files for a system of 32 water molecules. -(In this example, we are using the ``SPCE'' water model.) - -Running the command above will probably create the following files: -``Data Atoms'' (The ``Atoms'' section of a LAMMPS data file, w/o coordinates) -``Data Bonds'' (The ``Bonds'' section of a LAMMPS data file) -``Data Angles'' (The ``Angles'' section of a LAMMPS data file) -``Data Masses'' (The ``Masses'' section of a LAMMPS data file) -``In Init'' (The ``Initialization'' section of a LAMMPS input script.) -``In Settings'' (The ``Settings'' section of a LAMMPS input script, which typically - contains force-field parameters, group defs, and constraints) -``Data Boundary'' (The ``Periodic Boundary Conditions'' section of a LAMMPS data file.) -``ttree\_assignments.txt'' (Variable assignments. See ``customization'' section.) - - -This data can be easily combined into a single LAMMPS data file and a -single lammps input script later on, using a text editor, or the unix -``cat'' and ``paste'' commands. - -It may also create these files: -``Data Angles By Type'', -``Data Dihedrals By Type'', -``Data Impropers By Type''. -These files tell moltemplate how to automatically generate bonded-interactions -by atom and bond type. They must be converted to lists of -angles, dihedrals, and impropers, using the ``nbody\_by\_type.py'' utility - %(and stored in files named - % ``Data Angles'' ``Data Dihedrals'' and ``Data Impropers''), -(as explained in appendix \ref{sec:nbody_by_type}). - - -\subsection{Then create a LAMMPS data file} - -Create a new file (``system.data'' in this example), -and paste the following text into it: - -\subsubsection*{Create the ``header'' section} -Example: -\begin{verbatim} -LAMMPS Description - - 96 atoms - 64 bonds - 32 angles - 0 dihedrals - - 2 atom types - 1 bond types - 1 angle types - 0 dihedral types - - 0.000000 9.043 xlo xhi - 0.000000 15.663 ylo yhi - 0.000000 7.361 zlo zhi -\end{verbatim} -If you use ttree.py, will have to count the number of -atoms, bonds, and atom types, bond types etc. yourself. - -Note: the numbers in the ``xlo xhi'' ``ylo yhi'' ``zlo zhi'' lines determine the -simulation box size, and will vary from system to system. -If ttree created a file named ``Data Boundary'', you can copy this information from there. -(Triclinic cells have a fourth line containing the ``xy xz yz'' parameters.) -(If you have a .PDB file, these boundary box numbers are in the ``CRYST1'' -line near the beginning of the file.) - - -Once you've created the ``header'' section of the data file, -paste the other sections to the end of your LAMMPS data file -(with the appropriate section headings and blank lines). -\begin{verbatim} -echo "" >> system.data -echo "Atoms" >> system.data -echo "" >> system.data -cat "Data Atoms" >> system.data -echo "" >> system.data -echo "Bonds" >> system.data -echo "" >> system.data -cat "Data Bonds" >> system.data -echo "" >> system.data -echo "Angles" >> system.data -echo "" >> system.data -cat "Data Angles" >> system.data -echo "" >> system.data -echo "Masses" >> system.data -echo "" >> system.data -cat "Data Masses" >> system.data -echo "" >> system.data -\end{verbatim} - -Depending on your system, you may also have these files as well: -``Data Dihedrals'' -``Data Impropers'' -``Data Bond Coeffs'' -``Data Angle Coeffs'' -``Data Dihedral Coeffs'' -``Data Improper Coeffs''. -If so, then then append them to the end of your data file as well. -(There are numerous other optional sections for ``class2'' force-fields. - Exotic atom styles also require their own sections - such as ``lines'' ``ellipsoids'' and ``triangles''. - Consult the LAMMPS documentation for details on these as well.) - - -\subsection{Now create the LAMMPS input script} - -\begin{verbatim} -echo "include \"In Init\"" > system.in -echo "read_data system.data" >> system.in -echo "include \"In Settings\"" >> system.in -\end{verbatim} -Lastly, you have to worry about supplying the atomic coordinates. -(Unlike moltemplate, ttree.py does not handle atom coordinates.) - -The following commands are useful for extracting coordinates from PDB or XYZ -files and converting them to LAMMPS input script commands: - -\subsection{Extract coordinates} -To extract coordinates from a .PDB file (``file.pdb''), use: - -\begin{verbatim} -awk '/^ATOM |^HETATM/{print substr($0,31,8) \ - " "substr($0,39,8) \ - " "substr($0,47,8)}' \ - < file.pdb \ - > tmp_atom_coords.dat -\end{verbatim} -\textit{(Note: There should be two spaces following the word ``ATOM'' above.)} -%between ``ATOM'' and ``$|$\textasciicircum{}HETATOM'' above.)} - - -To extract coordinates from an XYZ file (``file.xyz''), use: -\begin{verbatim} -awk 'function isnum(x){return(x==x+0)} \ - BEGIN{targetframe=1;framecount=0} \ - {if (isnum($0)) {framecount++} else \ - {if (framecount==targetframe) { \ - if (NF>0) { \ - if ((NF==3) && isnum($1)) { \ - print $1" "$2" "$3} \ - else if ((NF==4) && isnum($2)) { \ - print $2" "$3" "$4} }}}}' \ - < file.xyz \ - > tmp_atom_coords.dat -\end{verbatim} - -\subsection{Convert the coordinate file to LAMMPS input script format} - -\begin{verbatim} -awk '{if (NF>=3) { \ - natom++; print "set atom "natom" x "$1" y "$2" z "$3" "}}' \ - < tmp_atom_coords.dat \ - >> system.in.coords -\end{verbatim} -Finally import ``system.in.coords'' in your lammps input script using: -\begin{verbatim} -echo "include \"system.in.coords\"" >> system.in -\end{verbatim} - - -\section{Using the \textit{nbody\_by\_type.py} utility} -\subsection*{(bypassing moltemplate.sh)} -\label{sec:nbody_by_type_utility} - -moltemplate.sh uses the ``nbody\_by\_type.py'' utility -to generate many-body interactions between bonded atoms -by atom type. -In the event that moltemplate.sh crashes or is not up-to-date with LAMMPS, -you can assign interactions by type by manually invoking nbody\_by\_type.py -yourself. - - -As an example, the following command will generate a file ``Angles'' -containing lines of text which should eventually be pasted into the ``Angles'' -section of a LAMMPS data file: -\begin{verbatim} -nbody_by_type Angles \ - -atoms "Data Atoms" \ - -bonds "Data Bonds" \ - -subgraph "nbody_Angles.py" \ - -nbodybytype "Data Angles By Type" \ - > "Data Angles" -\end{verbatim} - -For dihedral or improper interactions, repeat the command above, and -replace ``Angles'' with ``Dihedrals'', or ``Impropers'' everywhere. - -\textit{Note: -The above instructions work assuming that you do not use any -wildcard characters (``*'' or ``?'') -or regular expressions -in your ``Angles By Type'' section. -If you use wildcards or regular expressions, -then you must run the program this way: -} -\begin{verbatim} -nbody_by_type Angles \ - -atoms "Data Atoms.template" \ - -bonds "Data Bonds.template" \ - -subgraph "nbody_Angles.py" \ - -nbodybytype "Data Angles By Type.template" \ - > "Data Angles.template" -\end{verbatim} -\textit{ -Afterwards, you must then replace each variable in the -``Angles.template'' file with the appropriate integer -before you copy the contents into the LAMMPS data file. -(The ttree\_render.py program may be useful for this. - Open the moltemplate.sh file with a text editor to - see how this was done.) -} - -Note that ``Data Atoms'', and ``Data Bonds'' refer to files which are normally -created by ``ttree.py'' or ``lttree.py'' which -contain atom and bond data in LAMMPS data file format, respectively. -Similarly ``Data Angles By Type'' refers to a file -containing instructions for how to automatically generate angles by atom type. -(Again, this would typically be generated by running ``ttree.py'' or - ``lttree.py'' on an LT file containing a block of text wrapped - inside a ``write\_once('Data Angles By Type')'' command.) - -Note: if you already have existing ``Data Angles'', you can add them to -the list of angle interactions created by nbody\_by\_type.py. - -\begin{verbatim} -nbody_by_type Angles \ - -atoms "Data Atoms" \ - -bonds "Data Bonds" \ - -subgraph "nbody_Angles.py" \ - -nbodyfile "Data Angles" \ - -nbodybytype "Data Angles By Type" \ - > extra_Angles.tmp -cat extra_Angles.tmp "Data Angles" > new_Angles -mv -f new_Angles "Data Angles" -rm -f extra_Angles.tmp -\end{verbatim} - - -\subsection{Usage} -For reference, the complete man page for the ``nbody\_by\_type.py'' -command is included below. -\begin{verbatim} - nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of additional interactions - in LAMMPS format consistent with those type (to the standard out). - - Typical Usage: - - nbody_by_type.py X < old.data > new.data - - --or-- - - nbody_by_type.py X \ - -atoms atoms.data \ - -bonds bonds.data \ - -subgraph "nbody_X.py" \ - -nbody X.data \ - -nbodybytype X_by_type.data - > new_X.data - - In both cases "X" denotes the interaction type, which - is either "Angles", "Dihedrals", or "Impropers". - Support for other interaction types can be added by the user. See below. - - Note: The optional "-subgraph" argument allows you to customize the - rules used to match and generate interactions of that type. - It is optional, and is only useful for forcefields which - use non-standard dihedral or improper atom-order convetions.) - - -------- Example 1 ------- - - nbody_by_type.py X < old.data > new.data - - In this example, nbody_by_type.py reads a LAMMPS data file - "orig.data", and extracts the relevant section ("Angles", - "Dihedrals", or "Impropers"). It also looks a section named "X By Type", - (eg. "Angles By type", "Impropers By type", "Impropers By type") - which contains a list of criteria for automatically defining additional - interactions of that type. For example, this file might contain: - - Angle By Type - - 7 1 2 1 * * - 8 2 2 * * * - 9 3 4 3 * * - - The first column is an interaction type ID. - The next 3 columns are atom type identifiers. - The final 2 columns are bond type identifiers. - The * is a wildcard symbol indicating there is no preference for bond types - in this example. (Optionally, regular expressions can also be used to - define a type match, by enclosing the atom or bond type in / slashes.) - - The first line tells us to that there should be a 3-body "Angle" - interaction of type "7" whenever an atom of type 1 is bonded to an atom - of type "2", which is bonded to another atom of type "1" again. - The second line tells us that an angle is defined whenever three atoms - are bonded together and the first two are of type "2". - (Redundant angle interactions are filtered.) - - New interactions are created for every group of bonded - atoms which match these criteria if they are bonded together - in the relevant way for that interaction type (as determined by - nbody_X.py), and printed to the standard output. For example, - suppose you are automatically generating 3-body "Angle" interactions using: - - nbody_by_type Angles < old.data > new.data - - The file "new.data" will be identical to "old.data", however the - "Angles By Type" section will be deleted, and the following lines of - text will be added to the "Angles" section: - - 394 7 5983 5894 5895 - 395 7 5984 5895 5896 - 396 7 5985 5896 5897 - : : : : : - 847 9 14827 14848 14849 - - The numbers in the first column are counters which assign a ID to - every interaction of that type, and start where the original "Angles" - data left off (New angle ID numbers do not overlap with old ID numbers). - The text in the second column ("7", "9", ...) matches the text from the - first column of the "Angle By Type" section of the input file. - - -------- Example 2 ------- - - nbody_by_type.py X \ - -atoms atoms.data \ - -bonds bonds.data \ - -subgraph "nbody_X.py" \ - -nbody X.data \ - -nbodybytype X_by_type.data \ - > new_X.data - - In particular, for Angle interactions: - - nbody_by_type.py Angles \ - -atoms atoms.data \ - -bonds bonds.data \ - -subgraph "nbody_Angles.py" \ - -nbody angles.data \ - -nbodybytype angles_by_type.data \ - > new_Angles.data - - When run this way, nbody_by_type.py behaves exactly the same way - as in Example 1, however only the lines of text corresponding to - the new generated interactions are printed, (not the entire data file). - Also note, that when run this way, nbody_by_type.py does not read the - LAMMPS data from the standard input. Instead, it reads each section of - the data file from a different file indicated by the arguments following - the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags. - - "Angles" is a 3-body interaction style. So when run this way, - nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data). - -Note: the atom, bond and other IDs/types in need not be integers. - -Note: This program must be distributed with several python modules, including: - nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py. These - contain bond definitions for angular, dihedral, and improper interactions. -\end{verbatim} - -\subsection{Custom bond topologies} -\label{sec:nbody_by_type_custom} - Currently nbody\_by\_type.py can detect and generate ``Angle'' -and ``Dihedral'' interactions between 3 and 4 consecutively bonded atoms. -It can also generate ``Improper'' interactions between 4 atoms bonded -with a T-shaped topology (one central atom with 3 branches). -The nbody\_by\_type.py script imports external modules named -``nbody\_Angles.py'', ``nbody\_Dihedrals.py'', and ``nbody\_Impropers.py'' -to help it detect angles, dihedrals, and improper interactions automatically. -In case any new interaction types are ever added to LAMMPS, -it is easy to define new bonded interaction types by supplying -a new ``nbody\_X.py'' python modules. -These python files are usually only a few lines long. -Copy one of the existing modules -``nbody\_Angles.py'', ``nbody\_Dihedrals.py'', or ``nbody\_Impropers.py'') -and modify it to the subgraph inside to match the bonded network -that you want to search for. - - - - - -\section{Variable syntax details} -\label{sec:adv_variable_syntax} - -Counter variables have names like: - -\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}} - -or - -@\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}} - -(Note: All of the variable examples in this appendix can refer to either -static @ variables or instance \$ variables. Both variable types obey the -same syntax rules. For brevity, only the instance \$ variables are shown.) - -All counter variables have 3 parts: - -\begin{list}{} -\item -\textit{\textbf{cpath}}, the category scope object (which is usually omitted) -\item -\textit{\textbf{catname}}, the category name -\item -\textit{\textbf{lpath}}, the ``leaf path''. - This includes the variable's name and (optionally) - the location of that variable in the object tree relative - to the object in which the variable is referenced - (the current-context object) -\item -\end{list} - -Typically the \textit{\textbf{cpath}} is omitted, -in which case it means that the category has global scope. -\textit{(This is true for all of the standard counter variable types: -``@atom'', ``\$atom'', ``\$mol'', -``@bond'', ``\$bond'', -``@angle'', ``\$angle'', -``@dihedral'', ``\$dihedral'', -``@improper'', and ``\$improper''.)} -However the \textit{\textbf{cpath}} can be specified -explicitly, as in this example: ``\$/atom:'' -(``/'' denotes explicitly that the counter has global scope). -Another example with an explicit \textit{\textbf{cpath}} is -the custom local counter variable named ``\$/proteins[5]/monomerid:.'' -(See section \ref{sec:cpath_simple}.) -In this example, the \textit{\textbf{cpath}} is ``\$/proteins[5]'', the -\textit{\textbf{catname}} is ``monomerid'', -and the \textit{\textbf{lpath}} is ``.''. -(In section -\ref{sec:cpath_simple}, -we never explicitly specified the \textit{\textbf{cpath}}. -This is a source of confusion. -When \textit{\textbf{cpath}} is omitted, -then the program searches up the tree for an ancestor node -containing a category with a matching \textit{\textbf{catname}}. Consequently -the \textit{\textbf{cpath}} rarely ever needs to be stated explicitly. -See section \ref{sec:variables_shorthand} for more details.) - - -\subsection{General variable syntax} -The ellipsis (``...'') commonly appears in counter variables -(or it is implied). The most complex and general variable syntax is: - -\$\textit{\textbf{cpath}}/.../\textit{\textbf{catname}}:\textit{\textbf{lpath}} - -This means: find the closest ancestor of the \textit{\textbf{cpath}} object containing a category named ``\textit{\textbf{catname}}''. This ancestor determines the category's scope. Counter variables in this category are local to ancestors of that object. In this usage example, \textit{\textbf{lpath}} identifies the location of the variable's corresponding ``leaf'' object -relative to the category scope object (\textit{\textbf{cpath}}). -On the other hand, if the the category's scope (\textit{\textbf{cpath}}) -was not explicitly stated by the user (which is typical), -then the \textit{\textbf{lpath}} identifies the location of the leaf object relative to -the object in which the variable was referenced -(the current-context ``.''). - -\subsection{Variable shorthand equivalents} -\label{sec:variables_shorthand} - -\subsubsection*{\$\textit{\textbf{catname}}:\textit{\textbf{lpath}} is equivalent to ``\$.../\textit{\textbf{catname}}:\textit{\textbf{lpath}}''} - %\label{sec:variables_shorthand_catname:lpath} -This means: find the closest direct ancestor of the current object containing a category whose name matches \textit{\textbf{catname}}. If not found, create a new category (at the global level). \textit{This is the syntax used most frequently in LT files.} - -If the colon is omitted, as in \$\textit{\textbf{lpath}}/\textit{\textbf{catname}}, -then it is equivalent to: \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}. -Again, in these cases, \textit{\textbf{lpath}} is a path which is relative to the object -in which the variable was referenced. - -If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:. In other words, the the leaf node is the current node, ``.''. (This syntax is often used to count keep track of molecule ID numbers. You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined. In this case the name of the category is ``mol''. As in most examples, the category object, \textit{\textbf{cpath}}, is not specified. This means the category object is automatically global. A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule. As a counter-example, consider amino acid residue counters. Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain. However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.) (See section \ref{sec:cpath_simple} for details.) - - - -\subsubsection*{\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}/...} -\textit{(SHORTHAND equivalent)} - %\label{sec:variables_shorthand_catname:lpath_ellipsis} - -Find the category name and object corresponding to ``\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:'' -(see above) -If \$\textit{\textbf{cpath}}/ is blank, then search for an ancestor with a category whose name matches \textit{\textbf{catname}}, as described above. -To find the variable's corresponding ``leaf object'', start from the CURRENT object (not the category object). If \textit{\textbf{lpath}} is not empty, follow \textit{\textbf{lpath}} to a new position in the tree. Otherwise, start at the current object. (An empty \textit{\textbf{lpath}} corresponds to the current object.) From this position in the object tree search for a direct ancestor which happens to also be ``leaf object'' for some other variable which belongs to the desired category. If no such variable is found, then ttree creates a new variable whose leaf object is the object at the \textit{\textbf{lpath}} position, and put it in the desired category. - -\subsubsection*{\$\textit{\textbf{lpath}}/.../\textit{\textbf{catname}} is equivalent to \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}/...} -\textit{(SHORTHAND equivalent)} - %\label{sec:variables_shorthand_lpathSellipsisScatname} - -If \textit{\textbf{lpath}} is omitted, then start from the current node. -(In the molecular examples, ``\$.../mol'' is a variable whose category name is ``mol''. The ``leaf object'' for the variable is either the current object in which this variable was defined, OR a direct ancestor of this object which has been assigned to a variable belonging to the category named ``mol''. In this way large objects (large molecules) can be comprised of smaller objects, without corrupting the ``mol'' counter which keeps track of which molecule we belong to. In other words, ``\$.../mol'' unambiguously refers to the ID\# of the large molecule to which this sub-molecule belongs (regardless of however many layers up that may be).) - -\subsubsection*{\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}} - %\label{sec:variables_shorthand_cpathScatname:lpath} -\textit{Variables in the output\_ttree/ttree\_assignments.txt file - use the this syntax.} - -If the user explicitly specifies the path leading up to the cat node, and avoids using ``...'', then \textit{\textbf{lpath}} is interpreted relative to the category object, not the current object (however \textit{\textbf{cpath}} is interpreted relative to the current object). This happens to be the format used in the ``ttree\_assignments.txt'' file (although you can use it anywhere else in an ``.LT'' file). In ``ttree\_assignments.txt'' file, \textit{\textbf{cpath}} is defined relative to the global object. The variables in that file always begin with ``\$/'' or ``@/''. The slash at the beginning takes us to the global environment object (to which all the other objects belong). (Since the variables in the ``ttree\_assignments.txt'' always begin with ``\$/'' or ``@/'', this distinction is usually not important because the category object for most variables usually is the ``global'' root object.) - - - -\bibliography{refs.bib} - -\end{document} - diff --git a/tools/moltemplate/doc/moltemplate_manual_src/random_2bead.jpg b/tools/moltemplate/doc/moltemplate_manual_src/random_2bead.jpg deleted file mode 100644 index f67da797f1f677383bad0885cc112812ddcbc182..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2713 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 z0}O&347m*2%#2D5OoEKef{g!KvoBMjPt5Hnd>V3sm6fD9F66EakE6b>w0xRG5%X`)f$#s9Y$c$gU( zm;{*x8SEL-r{~_yi70#Wd)Mdnj*Bj4_Ws!P+_%EywB`wqQ~f&wIhn7lXkb*~)n5Di z$GW`Gv!OGcUVfV@c5A_cmCII}a;%&fH2IZ{i`k~ARCPqE-X2jwQ+gVf>P+%uDx4B!=;h#5ay)zUthUY+ zN%oeTsT-_TF3NOse4xG6du86T*Fkl+tyjn%^4@VwIVNbaLgnrq&fZ?`_Wp^Vq!e?f 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zkzhmPPuV5?lUAKyw(e8jiW=_^lO9JqISB>DI6X6*Oh3*I8UE;Dn|u6~vGeKYYeik#+kl z=MLLTTblTvWIxi8*bubjNY9ayHSYp485P~{JleZ5c*YUmiJD#^O3)LE{#?A4U2{8b z=j0W3j7v9tZ)@iYTOOVHphrdHErZTN&9F1`e%c7mQd#R?IKyjx&0ltg@K@5N%VcH- zE1b+Y*{P{-@tJ?EpV^}+4^*bCn0V)3+|<|EFWtH}#{?I)C-lwK2>YUWbnSuGDv_mG znk-cU7V8%u`0;U}M{tFj$;G5sL8+Brrk&I~x-h}mmUUI`SnS`b+O<9WJZLDEINU;9@O#nN4a|i$c diff --git a/tools/moltemplate/doc/utils/docs_dump2data.txt b/tools/moltemplate/doc/utils/docs_dump2data.txt deleted file mode 100644 index 2a29ba38d1..0000000000 --- a/tools/moltemplate/doc/utils/docs_dump2data.txt +++ /dev/null @@ -1,121 +0,0 @@ - (Rough-draft documentation for dump2data.py and raw2data.py) - - ---- Description ---- - -"dump2data.py" was originally designed to convert dump files into LAMMPS DATA format (for restarting a simulation from where it left off). However it also reads and writes .XYZ and .RAW (simple 3-column text format) files also. - - Comparison with pizza.py: -This script duplicates some of the tools in pizza.py, but you don't have to learn python to use it. If you are willing to learn a little python, pizza.py, can handle more general dump files which might cause dump2data.py to crash (eg "atom_style tri"). Unlike "dump2data.py", pizza.py is maintained by the lammps team: -http://pizza.sandia.gov/doc/Manual.html - - ----- General Usage ----- - -General usage: - -dump2data.py [old_data_file -xyz -raw -last -t time -tstart ta -tstop tb -interval n -multi -center -scale x -atomstyle style] < DUMP_FILE > OUTPUT_FILE - - ----- examples ----- - - If your LAMMPS dump file is named "traj.lammpstrj", you can -extract the coordinates this way: - -dump2data.py -xyz < traj.lammpstrj > traj.xyz - -This generates a 3-column text file containing the xyz coordinates on each line of each atom (sorted by atomid). If there are multiple frames in the trajectory file, it will concatenate them together this way: - -8192 -LAMMPS data from timestep 50000 -1 -122.28 -19.2293 -7.93705 -2 -121.89 -19.2417 -8.85591 -3 -121.6 -19.2954 -7.20586 -: : : : -8192 -LAMMPS data from timestep 100000 -1 -121.59 -20.3273 -2.0079 -2 -122.2 -19.8527 -2.64669 -3 -120.83 -19.7342 -2.2393 - -(When using the "-raw" argument to create simple 3-column .RAW files, blank lines are used to delimit different frames in the trajectory.) - ----- optional command line arguments --- - -If you want to select a particular frame from the trajectory, use: - -dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz - -To select the most recent (complete) frame, use: - -dump2data.py -xyz -last < traj.lammpstrj > coords.xyz - -(If the last frame is incomplete, this script will attempt to use the previous frame.) - -If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way... - -dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz - -...to indicate the desired interval between frames (it must be a multiple of -the save interval). You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time. (500000-1000000 in this example). - ---- creating DATA files --- - -"dump2data.py" can also create lammps DATA files. You must supply it with an existing DATA file containing the correct number of atoms and topology information. - -If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way: - -dump2data.py -t 10000 data_file < traj.lammpstrj > new_file - -Again, in this example, "10000" is the timestep for the frame you have selected. You can use "-last" to select the last frame. If you do not specify the frame you want, multiple data files may be created... - -Creating multiple data files: -The "-multi" command line argument tells "dump2data.py" to generate a new data file for each frame in the trajectory/dump-file. Those files will have names ending in ".1", ".2", ".3", ... (If you use the "-interval" argument, frames in the trajectory whose timestep is not a multiple of the interval will be discarded.) I can't remember if this behavior is switched on by default. - -Reading simple 3-column coordinate files: -If you have a file containing only the coordinates of the atoms (in sorted order), you can use "raw2data.py" to create a data file with those atoms coordinates. - -raw2data.py -atomstyle ATOMSTYLE data_file < coords.raw > new_data_file - -(where ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" discussed earlier. Warning: "raw2data.py" is not a stand-alone script. Make sure raw2data.py is located in the same directory with dump2data.py.) - ---- scaling and centering coordinates --- - --center - This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin. (This script attempts to pay attention to the periodic image flags. As such, I think this script works with triclinic cells, but I have not tested that feature carefully.) - --scale 1.6 - This will multiply the coordinates by a constant (eg "1.6") (Please email me if this fails with periodic image flags.) - ----- limitations ---- - -Speed. -The program is somewhat slow, although it should be able to handle big trajectories. If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster. - -triclinic cells - Support for triclinic cells has been added, but not tested. - -exotic atom_styles - - This script was designed to work with point-like atoms, and it extracts the x,y,z (and if present vx,vy,vz velocity) degrees of freedom and (by default) copies it to the new data being created by this script. - -By default, this script assumes you are using "atom_style full". -If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way: - -dump2data.py -t 10000 \ - -atomstyle "hybrid bond dipole" \ - old_data_file < traj.lammpstrj > new_data_file - -In general, the -atomstyle argument can be any of the atom styles listed in the -table at: -http://lammps.sandia.gov/doc/atom_style.html -...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid", or any hybrid combination of these styles. (When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole") -Warning: I have not tested using dump2data.py with exotic (non-point-like) atom -styles. (I suspect that the script will not crash, but the dipole orientations -will not be updated.) - -You can also customize the order columns you want to appear in that file using -atomstyle â€molid x y z atomid atomtype mux muy muzâ€, but again, I don't think the mux, muy, muz information in the new data file will be accurate. - -I also strongly suspect that "dump2data.py" does not currently work with the "tri", "ellipsoid", and new "body" styles. - -Again, try using pizza.py if you are simulating systems with exotic data types. -http://pizza.sandia.gov/doc/Manual.html - -I hope this is useful to someone. diff --git a/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt b/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt deleted file mode 100644 index 0e1bf1ae26..0000000000 --- a/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt +++ /dev/null @@ -1,59 +0,0 @@ -extract_lammps_data.py is a simple script which extracts sections of text from -a LAMMPS data file. (Of coarse, you can accomplish the same thing with a text -editor, but this script turns it into a one-line command.) - -Typical usage: - -extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT - -This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. - -More general usage: - -extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT - -The SECTION_LIST is a list of sections you want in your output file -(eg "EXCERPT.TXT"). Each section must be a quoted-string, and spaces -(not commas) should separate each section name. - -The optional "-n" flag negates the selection. (Selecting instead, everything -except the sections you listed.) - -Examples: - -extract_lammps_data.py "Atoms" < FILE.DATA > Atoms.txt -extract_lammps_data.py "Header" < FILE.DATA > Header.txt -extract_lammps_data.py -n "Header" < FILE.DATA > everything_except_Header.txt - -extract_lammps_data.py "Bonds" "Angles" "Dihedrals" "Impropers" \ - < FILE.DATA > topology.txt - -extract_lammps_data.py "Pair Coeffs" "Bond Coeffs" "Angle Coeffs" \ - "Dihedral Coeffs" "Improper Coeffs" \ - < FILE.DATA > force_field.txt - - -The following section names are allowed: - -"Header" # The header section at the beginning of the file. -"Atoms" -"Masses" -"Bonds" -"Bond Coeffs" -"Angles" -"Angle Coeffs" -"Dihedrals" -"Dihedral Coeffs" -"Impropers" -"Improper Coeffs" -"BondBond Coeffs" # class2 angles -"BondAngle Coeffs" # class2 angles -"MiddleBondTorsion Coeffs" # class2 dihedrals -"EndBondTorsion Coeffs" # class2 dihedrals -"AngleTorsion Coeffs" # class2 dihedrals -"AngleAngleTorsion Coeffs" # class2 dihedrals -"BondBond13 Coeffs" # class2 dihedrals -"AngleAngle Coeffs" # class2 impropers -"Angles By Type" # moltemplate-specific. (not standard LAMMPS) -"Dihedrals By Type" # moltemplate-specific. (not standard LAMMPS) -"Angles By Type' # moltemplate-specific. (not standard LAMMPS) diff --git a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt deleted file mode 100644 index 31a0359b6d..0000000000 --- a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt +++ /dev/null @@ -1,206 +0,0 @@ -Explanation: - - Generate a moltemplate file containing a definition of a Polymer - molecule containing monomers located at the positions specified in - "coords.raw" (a 3-column text file). Monomers will be rotated so - that they point along the polymer axis direction (see "-dir-indices") - with an optional helical twist added (see "-helix"). Users can - specify one or more bonds connecting each monomer to the next monomer - (see "-bond"). Similarly, 3-body and 4-body angular interactions between - atoms in different monomers can either be generated automatically - (using the standard moltemplate "Angle By Type" rules) - OR generated manually (using "-angle", "-dihedral", "-improper" arguments). - -Usage: - - genpoly_lt.py \ - [-bond btype a1 a2] \ - [-helix deltaphi] \ - [-axis x,y,z] \ - [-circular yes/no/connected] \ - [-dir-indices ia ib] \ - [-angle atype a1 a2 a3 i1 i2 i3] \ - [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \ - [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \ - [-monomer-name mname] \ - [-sequence sequence.txt] \ - [-polymer-name pname] \ - [-inherits ForceFieldObject] \ - [-header "import monomer.lt"] \ - [-cuts cuts.txt] \ - [-box paddingX,paddingY,paddingZ] \ - < coords.raw > polymer.lt - -Arguments (optional): - - -axis x,y,z direction of the polymer axis in the original monomer object. - These three numbers (separated by commas with no spaces) - define the direction that the monomer subunit is pointing in. - By default, the three numbers are 1 0 0 (ie, the X axis) - - -helix deltaphi = Optionally, rotate each monomer around it's axis by - angle deltaphi (in degrees) beforehand - - -circular keyword - keyword must be one of these: - "no" The polymer is a linear chain with the two ends - not connected. - "yes" The polymer is a circular loop with the two ends - connected pointing in similar directions. - "connected" Connect the two ends together with bonds (and angles, - and dihedrals, if applicable) to make a closed loop. - But do not adjust the orientation of the first and - last monomers so that they point towards eachother. - (Use this if you plan to simulate an "infinitely" - long polymer using periodic boundary conditions, - with the two ends are connected on opposite sides.) - - -dir-indices ia ib - The program attempts to orient each monomer in a direction that - the polymer is pointing. By default, the program will - orient monomer i in the direction connecting the monomers before - and after it (monomers i-1 and i+1). The user can override this - using the -dir-indices command line argument. The ia and ib - arguments are integer offsets. To point monomer i in the direction - connecting it to the following monomer (i+1), use -dir-indices 0 1 - (For circular polymers, the indices will be wrapped appropriately.) - - -bond btype a1 a2 - Add a bond between successive monomers of type btype. - between atoms named a1 and a2 (all three arguments are strings and - omit the @bond: and $atom: prefixes in moltemplate variables) - Multiple bonds between successive monomers can be added by having - "-bond bt a1 a2" appear several times in the argument list. - For example, double-stranded DNA can be implemented as a polymer - with 2 bonds connecting separate monomers (if each "monomer - corresponds to a base pair). - - -angle atype a1 a2 a3 i1 i2 i3 - Add a 3-body angle interaction between atoms a1 a2 a3 in monomers - i1 i2 and i3. (The aname atype a1, a2, a3 arguments are strings - containing moltemplate variable names. The standard moltemplate - prefixes "$angle:", "@angle:", and "$atom:" should be omitted. - The i1, i2, i3 arguments are integer indices indicating the monomer - that each atom belongs to. - 0 corresponds to the current monomer - 1 corresponds to the next monomer - 2 corresponds to the following monomer, etc... - (For circular polymers, the indices will be wrapped appropriately.) - Multiple angles per monomer can be added by having: - "-angle aname atype a1 a2 a3 i1 i2 i3" - appear several times in the argument list. - - - -dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4 - Add a 4-body dihedral interaction between atoms a1 a2 a3 a4 in - monomers i1 i2 and i3. (The dname dtype a1, a2, a3, a4, arguments - are strings containing moltemplate variable names. The moltemplate - prefixes "$dihedral:", "@dihedral:", and "$atom:" should be omitted - The i1, i2, i3, i4 arguments are integer indices indicating the - monomer that each atom belongs to. (See explanation above.) - Multiple dihedrals per monomer can be added by having: - "-dihedral dname dtype a1 a2 a3 a4 i1 i2 i3 i4" - appear several times in the argument list. - - -improper itype a1 a2 a3 a4 i1 i2 i3 i4 - Add a 4-body improper interaction between atoms a1 a2 a3 a4 in - monomers i1 i2 and i3. (The iname itype a1, a2, a3, a4, arguments - are strings containing moltemplate variable names. The moltemplate - prefixes "$improper:", "@improper:", and "$atom:" should be omitted - The i1, i2, i3, i4 arguments are integer indices indicating the - that each atom belongs to. (See explanation above.) - Multiple impropers per monomer can be added by having: - "-improper iname itype a1 a2 a3 a4 i1 i2 i3 i4" - appear several times in the argument list. - - -monomer-name name - Name of the moltemplate object that will be created. - (By default "Monomer") Note: You can include 1 or more - coordinate transformations added to the monomer subunit - before it is moved into position. For example, it is - often useful to to use a modified version of the monomer - whose initial coordinates are compressed to avoid collisions - with other monomers. To do this, use something like - "Monomer.scale(0.5,0.7,0.7)" instead of "Monomer". - This typically would compress each monomer lengthwise by 0.5 - and 0.7 laterally. (After minimization, each monomer should - expand back to its ordinary size and shape.) - - -header 'some text' - This is a way to add text at the beginning of the file. - It was intended to be used to define the force fields and - the monomer subunits you are using. For example: - -header 'import "FILE_WHICH_DEFINES_Monomer.lt"' - - -sequence sequence.txt - If you are building a heteropolymer this argument allows - you to specify the sequence of monomers in the polymer. - Here "sequence.txt" file contains the sequence of monomers - you want in your polymer. Each line of this file should - be the name of a moltemplate object for the monomer subunit - you want at that location. The number of lines in this file - should match the number of lines in the coordinate file. - As before, you can include coordinate transforms in each - monomer's name. - - -polymer-name name - Name of the moltemplate object that will be created. - (By default "Polymer") - - -inherits ForceFieldObject - "ForceFieldObject" is the name of a moltemplate object which - defines any rules for creating angles, dihedrals, impropers - which you want to be generated automatically. Hopefully - this is object was defined somewhere in the file that - you imported using the "-header" argument. - - -cuts cut_locations.txt - Cut the polymer in several places along its length. - This can be useful if your goal is to create many - polymers of different lenthgs. Rather than being forced - to define a new Polymer object for each polymer, simply - cut the polymer N times along its length. The file - "cut_locations.txt" is a text file containing a list of - positive integers (one per line) indicating where you would - like the polymer to be cut. For each integer, i, which - appears in this file, a cut is made between monomers - i-1 and i (Indexing begins at 0, so a value of 1 - corresonds to a cut between the first and second monomers.) - A separate polymer object will be created for each polymer, - and an integer suffix will be added to the name, to - distinguish them from eachother. (Each of these - polymers will be part of a larger object defined by this - program. Instantiating that object will create all of the - individual polymers.) - - -box paddingX,paddingY,paddingZ - This will cause the program to attempt to estimate the size - of the smallest rectangular box which encloses all of the - coordinates in the coordinate file. The user must supply - 3 comma-separated numbers (no spaces) which indicate how much - extra room is needed in the x,y,z directions, at both ends. - - -Examples: - - 1) Make a simple polymer, adding "@bond:Backbone" type bonds between - "$atom:c2" from each monomer with "$atom:c1" from the next monomer. - - genpoly_lt.py -bond Backbone c2 c1 < crds.raw > poly.lt - - 2) Make a circular twisted double-stranded DNA model, treating each base-pair - as a monomer, and connecting each base-pair monomer with 2 bonds - with the next base-pair. This is done using 2 "-bond" - commands connecting the "O3p_a" atom with the "P_a" atom (in strand A), - and the "P_b" atom with the "O3p_b" atom (from the opposite strand, B). - - genpoly_lt.py -circular yes -helix 34.2857 \ - -header 'import "basepair.lt" #<--defines "BasePair"' \ - -monomer-name "BasePair" \ - -polymer-name "Plasmid" \ - -bond Backbone O3p_a P_a \ - -bond Backbone P_b O3p_b \ - < dna_basepair_CM_coords.raw \ - > chromosome.lt - If you want to control the sequence of the polymer, replace the - "-monomer-name" argument with "-sequence sequence.txt". diff --git a/tools/moltemplate/doc/utils/docs_raw2data.txt b/tools/moltemplate/doc/utils/docs_raw2data.txt deleted file mode 100644 index 0bcb951c8d..0000000000 --- a/tools/moltemplate/doc/utils/docs_raw2data.txt +++ /dev/null @@ -1,56 +0,0 @@ -raw2data.py replaces the coordinates of a LAMMPS data file with new coordinates. - - -Typical usage: - -raw2data.py -atomstyle ATOMSTYLE FILE_OLD.data < COORDS.raw > FILE_NEW.data - - -This will create a new LAMMPS DATA file named "FILE_NEW.data" whose atom -coordinates are copied from the COORDS.raw file, but is otherwise identical -to the original DATA file (eg, "FILE_OLD.data"). The optional --atomstyle ATOMSTYLE argument tells raw2data.py about the format of the DATA -file. If not specified, the atom style is "full" by default. - - -Arguments: - -ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" indicating the format of the data file. It can be any of the atom styles listed in the table at: -http://lammps.sandia.gov/doc/atom_style.html -...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid" -or any hybrid combination of these styles. - -FILE_OLD.data -The second argument to raw2data.py is the name of a DATA file you want to read. -raw2data.py will replace the coordinates in the "Atoms" section of this file, -while preserving the rest of the data file. - -COORDS.raw is a simple 3-column ASCII file containing the coordinates of the -atoms in your system. It has a very simple format: --122.28 -19.2293 -7.93705 --121.89 -19.2417 -8.85591 --121.6 -19.2954 -7.20586 --121.59 -20.3273 -2.0079 --122.2 -19.8527 -2.64669 --120.83 -19.7342 -2.2393 - : : : - -The order of the atoms in this file should match the ATOM-ID number in the -first column of the "Atoms" section of the FILE_OLD.data file. -(...I THINK... - To be on the safe side, use a DATA file with the atoms in sorted order.) - -Exotic atom styles: - When using hybrid atom styles, you must enclose the argument in quotes, -for example: "hybrid sphere dipole" - - Warning 1: I have not tested using raw2data.py with exotic (non-point-like) -atom styles. (I suspect that the script will not crash, but dipole orientations -and other internal degrees of freedom will not be updated.) - - Warning 2: "raw2data.py" is not a stand-alone script. Make sure dump2data.py is located in the same directory with raw2data.py. - - Note: I have not tested it, but I suspect many of the other arguments that work with "dump2data.py", such as "-scale", and "-xyz" also work with raw2data.py. - -Try using pizza.py if you are simulating systems with exotic data types. -http://pizza.sandia.gov/doc/Manual.html diff --git a/tools/moltemplate/examples/README.txt b/tools/moltemplate/examples/README.txt deleted file mode 100644 index e024bffcdc..0000000000 --- a/tools/moltemplate/examples/README.txt +++ /dev/null @@ -1,24 +0,0 @@ -These are examples for the "moltemplate" molecule builder for LAMMPS. -http://www.moltemplate.org - -Each directory contains one or more examples. - -Each example directory contains: - - images/ This folder has pictures of the molecules in the system - moltemplate_files/ This folder contains LT files and other auxiliary files - README_setup.sh Instructions for how to use moltemplate (executable) - README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD - - ...and one or more LAMMPS input scripts with names like - - run.in.min - run.in.npt - run.in.nvt - -You can run these scripts using - lmp_linux -i run.in.npt -(The name of your lammps binary, "lmp_linux" in this example, may vary. - Sometimes, these scripts must be run in a certain order. For example - it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt. The README_run.sh file in each subdirectory - specifies indicates the order. These files have not been optimized.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt deleted file mode 100644 index f7e65cf482..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt +++ /dev/null @@ -1,54 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the GAFF -force field, prepared using moltemplate. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of AmberTools/AMBER. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-12-01) - - ---- Charge --- - -Some force-fields (such as OPLSAA) can assign charge based on atom type. -But AMBER simulations, charge is usually assigned using AmberTools which -typically estimates partial charges using quantum chemistry. - -You must assign partial charges to each atom or LAMMPS will crash -when it discovers your system has no charged particles. -(To disable this, change the pair_style to lj/cut or something similar.) - -You have to assign charge manually, just as you would for an ordinary molecule. - -(For example, charges are explicitly assigned to each atom in these files: - waterTIP3P+isobutane/moltemplate_files/isobutane.lt - hexadecane/moltemplate_files/ch2group.lt - hexadecane/moltemplate_files/ch3group.lt) - -(How you do this is up to you. In these examples, I obtained -partial charges from the OPLSAA parameter file located here: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by AmberTools. (I think they are, -but I am worried that I might have listed the atom types in the wrong order.) - ---- Bloated lammps input scripts --- - -LAMMPS input scripts prepared using moltemplate contain the entire contents -of the GAFF force-field, even when simulating small systems with just a few -atom types. - -This is harmless, but if you want to get rid of this extra information, -follow the README instructions in the "optional_cleanup" directories. - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt deleted file mode 100644 index ba0f5e6f45..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -This example shows how to build a box of benzene molecules using the -AMBER/GAFF force-field. - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh deleted file mode 100755 index e8d8be3f50..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh +++ /dev/null @@ -1,35 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 8d736e72b3..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,52 +0,0 @@ - -import "gaff.lt" - -# The "gaff.lt" file is usually located in the "force_fields" -# subdirectory distributed with moltemplate. -# Excerpt: -# -# @atom:ca # Sp2 C in pure aromatic systems -# @atom:ha # H bonded to aromatic carbon -# -# I looked up the charge of each atom using the OPLSAA parameters -# from the "oplsaa.prm" file distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# --------------------------------------------------------------- -# This is NOT how AmberTools assigns charge, and it will NOT -# reproduce the behavior of AMBER force-fields. - - -Benzene inherits GAFF { - - # atomID molID atomType charge X Y Z - write('Data Atoms') { - $atom:C1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 - $atom:C2 $mol @atom:ca -0.115 0.614 1.208 0.35167 - $atom:C3 $mol @atom:ca -0.115 1.353 0.019 0.35867 - $atom:C4 $mol @atom:ca -0.115 0.739 -1.189 0.00667 - $atom:C5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133 - $atom:C6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833 - $atom:H11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233 - $atom:H21 $mol @atom:ha 0.115 1.088 2.14 0.62267 - $atom:H31 $mol @atom:ha 0.115 2.397 0.034 0.63467 - $atom:H41 $mol @atom:ha 0.115 1.309 -2.106 0.01267 - $atom:H51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233 - $atom:H61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt deleted file mode 100644 index 002c538dad..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,14 +0,0 @@ -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 64.00 xlo xhi - 0.0 64.00 ylo yhi - 0.0 64.00 zlo zhi -} - -benzenes = new Benzene [8].move(8,0,0) - [8].move(0,8,0) - [8].move(0,0,8) - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt deleted file mode 100644 index b2ee94440a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt +++ /dev/null @@ -1,72 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -thermo 100 -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "---------------------------------------------------------------------------" - - -fix 1 all momentum 100 linear 0 0 0 -fix fxlan all langevin 1000.0 1000.0 5000.0 123456 # temp: 1000 K -fix fxnve all nve - -run 20000 -unfix fxlan -unfix fxnve - - - -print "---------------------------------------------------------------------------" -print "Optional: use short high pressure run to get rid of small bubbles." -print " (In case there are any. I'm not certain there are." -print " Later we will restore ordinary pressure.)" -print "---------------------------------------------------------------------------" -fix fxlan all langevin 298.0 298.0 5000 123456 # temp: 298 K -fix fxnph all nph iso 500.0 500.0 1000.0 # pressure: 500 barr - -run 80000 -unfix fxlan -unfix fxnph - - - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -# temperature: 298 K, pressure: 1 barr -fix fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -#thermo_modify flush yes - -run 5000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt deleted file mode 100644 index 3901723ddd..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt deleted file mode 100644 index b02f184dde..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt +++ /dev/null @@ -1,13 +0,0 @@ -This example shows how to simulate a mixture of ethylene and benzene -using the AMBER/GAFF force field. - -As of 2016-11-21, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh deleted file mode 100755 index dda26cd444..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt deleted file mode 100644 index b39d8901ad..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 356c78425644264fd39fa94cbe21122942871f7c..0000000000000000000000000000000000000000 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----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt deleted file mode 100644 index 81183f9270..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt +++ /dev/null @@ -1,16 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that the simulation -will reproduce the behavior of real hexadecane molecules, -(or even of hexadecane molecules simulated using AMBER, which should - be using the same force-field). - -# -------- REQUEST FOR HELP: -------- - -However, if you notice a problem with this example, please report it. -I confess I do not have a lot of experience running all-atom simulations. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-10-16) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg deleted file mode 100644 index b0d31f88453d4594681cc81791d66c5c1e8c0b99..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 27017 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VkX_=S#2~@={CEBv`@{cl0s!P{2Au!^ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 69978eecae..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,59 +0,0 @@ - -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). - -# Atom charges were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - - -CH2 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.120 0.000 0.000 0.000 - $atom:H1 $mol:... @atom:hc 0.060 0.000 0.63104384422426 0.892430762954 - $atom:H2 $mol:... @atom:hc 0.060 0.000 0.63104384422426 -0.892430762954 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH2 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index ef431f8d75..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,65 +0,0 @@ -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -CH3 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.180 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:hc 0.060 -0.8924307629540046 -0.6310438442242609 0.000000 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH3 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index d28502f486..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,89 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "gaff.lt" # load the "GAFF" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits GAFF { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - # (Note: Alternately, instead of deleting the CH2 groups at each end, you - # could modify them by adding an extra hydrogen atom to those carbons.) - - delete monomers[0] - delete monomers[15] - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - } - -} # Hexadecane - - - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# 1.2533223 = DeltaXc = how far each CH2 group is shifted along -# the X axis (in Angstoms). -# 0.4431163 = DeltaYc/2 = lateral displacement of carbons away -# from the central axis. (See below.) -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt deleted file mode 100644 index a1b9345229..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt +++ /dev/null @@ -1,86 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 50000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt deleted file mode 100644 index 0bb7699896..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt +++ /dev/null @@ -1,43 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt deleted file mode 100644 index 605ea7d6a1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -The simulation consists of a mixture of isobutane and water. -Over time (less than 1 ns), the two molecules phase-separate. - -The GAFF parameters are applied only to the isobutane molecule. -(The water molecule paramters are defined explicitly in the - "force_fields/tip3p_2004.lt" file distributed with moltemplate.) - -WARNING: THIS EXAMPLE HAS NOT BEEN CAREFULLY TESTED. - PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2016-12-16 - ------------------ CHARGE ---------------------- - -NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE. - In this example, atom charges were taken from the OPLSAA force field file: - http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This is not the charge in AMBER simunlations is typically assigned. - (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3" - methods using AmberTools (which are not available in moltemplate). - http://ambermd.org/doc6/html/AMBER-sh-19.4.html - http://ambermd.org/tutorials/basic/tutorial4b/) - - --------- REQUIREMENTS: --------- - - This example requires building LAMMPS with the "USER-MISC" package. - (because it makes use of "gaff.lt" which uses dihedral_style fourier) - To do this, type "make yes-user-misc" before compiling LAMMPS. - http://lammps.sandia.gov/doc/Section_start.html#start_3 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh deleted file mode 100755 index eb9df9e448..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg deleted file mode 100644 index 8c548fba84514481bf2b0764122b452af8473274..0000000000000000000000000000000000000000 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg deleted file mode 100644 index 39a88795579f33345539451daac4815f999961a6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4680 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 zLkxl(3~3Atm>C5bm;@P_1sVSzVUT5DU}9nhIhO$j*jd?_SvZ&&IsYGF5MgA53B&0B zw-|Vs85x)am<1RZ7+*Q6In7@39?n@MBJ{zCfq@~EGwG9gr_v^6E{*eg&zu!5YAyQEsnNdZSEAbK6MIyB zH*o|{SDF*$liZRx!_Qs(N#~{tm2;cbTRS!xh&=jI^6*U4oN1D&FPbec%rrkOaNlyn z3nrJ??jnP1S*IKZuH?C$6JvaZj(wc)%UvM#OtY0wE&~IDKsxt?BPTUV7j6y zo-zmIC5ss`la@WKROGlE)1lv<)xf~Oz%e-h~ zm`g}emE1SCL$~i-Q%fzre&^z`R~mm0JrzH$QtW=hJ!Ol7sF>+i?Tv!H$EvA+HbeuM$?|WLsp!deYI7kKl*=P#_H4Sc=l(~toY6&Y1uP>{bWy= zyR(1tFYDc|%QF{ZuF1S4D#uF>PssU?lE8#kzWbt*rfq?2ZT>iN%Z?p1|f z8SI)Ky3Jj=wc`)xk0R3((@(vYx@vu;j4QBz$GYRY)nl$X{X4vooy$Pf-(NHQhq=ad zi5=G~4(@incriv%^`!OV`;+Z0_UX?q{#vXswZza`;*EQH&iigPyO>!q4>xk%*z4vR zW~MXYcEgEHKAy(=v_GCdezKYEu9b_$u7hk<-(&Tb-3;h>q^M^W^RqDZxOa2gMDt?r zODkWM)-G-4wv5=%Yj`R=LPhq`R;4x(dtO5kkHCag|G|k+L=cwvz=@QBfuRAM=9n27 z?HQRs$rP6gCb$Ym0R~XQW#QoBVuqN;$i&RRBFHMFXy_Q2IFU_QLCK)7@t}yZk#kT| z(ZY=v1&mFcf|Hvj9r~aWa%mCRLPiEQd#2#?7E{a`E4>02Fvn;`H?L*cX7FLUa8T`( zKM!^rXPwjaI`ZQZ+rx%Fv#=|(J*DnwN%slN^b^>oH;3gCt9`+H=|!J>9bb6&X{c(7 zs?1?%RzJ8!)l)(%GjqjX<~_%yO|#FgnCmCfdzgdo)UC;#LG>mRcRWb&{?NMn#D9jw zEst!M{MqglmzfzQrmyO0%97pkAuH0w`%QvCPXo|q57B1&Gva<_T zFxExPW%ja*-OFWRtoG3Nfw+m=T8{U&6Xqx+iZD2J1t@%|N|~q z^?y&1&dR*H@AZhSsuwth76_JYND3>EDm3OOE?Si5TNfxa zon4jFJ{Ej;aA082^ibWxur}&}X;%D<2{ISvTlA+#+(_=;sI%z7@@r?Lcl=g+MwdW*TEX`LA z(K@j`Qe5Z*<7c}L%9!%BV#AjHet?}rI zN?Kaz%4J>q1UlCV=^tGB`9q1;I{h_0!XIC?czc^no0SvmB&5OcMDn%8BCiWa?lI5! 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yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.9 -style tubes - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg deleted file mode 100644 index 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zzK>0q+>h94NF8-C*ci!Ry{xTQ+K9oSXc7A*A(IQi*ETHVd&DVtsn%jDr{2(ov~RdT76 zc>EmkSLc0m;|-Uyi0cx%+j~^(VEpCBrUoLJ59;5~ky$;>TZ}#G`aPK}Mgw(*9|yGqE^N&&Z8-DNf3N*D zS*?JtjFZ}}EcYLiILwfIw*8?0`ZezwjdK1o^ndSicKmrn-sT=tZ|Q~=6Z$>qcnt+Uw6KIO&ytHs|WQ4<(8__Y~aA?bkC> z>lM7DI%9q~6IYh%B#8*Qrwz_|Zh9#-FU|ZeMD3C=>-k!ALaC{5^?``+o0BgjxTQ6T ztUTPkCjN liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt deleted file mode 100644 index ea3ac42167..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt deleted file mode 100644 index 5ffefbc7f3..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt +++ /dev/null @@ -1,42 +0,0 @@ -This example is a simple simulation of many long alkane chains (hexadecane) in a -box near the boiling point at atmospheric pressure. Please read "WARNING.TXT". - -NOTE: This particular example uses the COMPASS force-field - However, moltemplate is not limited to COMPASS. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.npt # running the simulation at constant pressure -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains -use the COMPASS force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "compass_published.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "hexadecane.lt" files all refer to "compass_published.lt", -(as well as the "COMPASS" force-field object which it defines). Excerpt: - -import "compass_published.lt" -CH2 inherits COMPASS { ... -CH3 inherits COMPASS { ... -Hexadecane inherits COMPASS { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) - - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh deleted file mode 100755 index 4871a06495..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh deleted file mode 100755 index 15a3a963c8..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt deleted file mode 100644 index ab508fc894..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt +++ /dev/null @@ -1,13 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. 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z+AImWi$DHLnzfLV{i98Mo|bCQFPVVDhpcCDPU8{wXb%WK{xMh2!o$Avap zS|_kPZ~CV(Q%#3!)jqCIEkP~|dK~RN?360Zws*N^dZsp1X6`uT;ort!p*!_Q!IH!) z4vh@~nGrv^lzMi%+ALtKs&s0IcW@AIVcNmM-@LV liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt deleted file mode 100644 index 7393961924..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt deleted file mode 100644 index 99b50a744e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt +++ /dev/null @@ -1,28 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the OPLSAA -force field. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of other MD codes. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2014-4-19) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by BOSS or other molecule -builders. (I think they are, but I am worried that we might have listed -the atom types in the wrong order. Let us know if you see discrepancies -between what moltemplate and other molecule builders generates.) - ------------ -For more details how to use the OPLSAA force-field, read the "README.TXT" -file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT" diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt deleted file mode 100644 index 5ddb4ae8f6..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -This example is a simple simulation of a long alkane chain, -in a vacuum at room temperature using the OPLSAA force field. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before... -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "loplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "alkane50.lt" files all refer to "loplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "loplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Alkane50 inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh deleted file mode 100755 index 94d6de972c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg deleted file mode 100644 index 39a88795579f33345539451daac4815f999961a6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4680 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 zLkxl(3~3Atm>C5bm;@P_1sVSzVUT5DU}9nhIhO$j*jd?_SvZ&&IsYGF5MgA53B&0B zw-|Vs85x)am<1RZ7+*Q6In7@39?n@MBJ{zCfq@~EGwG9gr_v^6E{*eg&zu!5YAyQEsnNdZSEAbK6MIyB zH*o|{SDF*$liZRx!_Qs(N#~{tm2;cbTRS!xh&=jI^6*U4oN1D&FPbec%rrkOaNlyn z3nrJ??jnP1S*IKZuH?C$6JvaZj(wc)%UvM#OtY0wE&~IDKsxt?BPTUV7j6y zo-zmIC5ss`la@WKROGlE)1lv<)xf~Oz%e-h~ zm`g}emE1SCL$~i-Q%fzre&^z`R~mm0JrzH$QtW=hJ!Ol7sF>+i?Tv!H$EvA+HbeuM$?|WLsp!deYI7kKl*=P#_H4Sc=l(~toY6&Y1uP>{bWy= zyR(1tFYDc|%QF{ZuF1S4D#uF>PssU?lE8#kzWbt*rfq?2ZT>iN%Z?p1|f z8SI)Ky3Jj=wc`)xk0R3((@(vYx@vu;j4QBz$GYRY)nl$X{X4vooy$Pf-(NHQhq=ad zi5=G~4(@incriv%^`!OV`;+Z0_UX?q{#vXswZza`;*EQH&iigPyO>!q4>xk%*z4vR zW~MXYcEgEHKAy(=v_GCdezKYEu9b_$u7hk<-(&Tb-3;h>q^M^W^RqDZxOa2gMDt?r zODkWM)-G-4wv5=%Yj`R=LPhq`R;4x(dtO5kkHCag|G|k+L=cwvz=@QBfuRAM=9n27 z?HQRs$rP6gCb$Ym0R~XQW#QoBVuqN;$i&RRBFHMFXy_Q2IFU_QLCK)7@t}yZk#kT| z(ZY=v1&mFcf|Hvj9r~aWa%mCRLPiEQd#2#?7E{a`E4>02Fvn;`H?L*cX7FLUa8T`( zKM!^rXPwjaI`ZQZ+rx%Fv#=|(J*DnwN%slN^b^>oH;3gCt9`+H=|!J>9bb6&X{c(7 zs?1?%RzJ8!)l)(%GjqjX<~_%yO|#FgnCmCfdzgdo)UC;#LG>mRcRWb&{?NMn#D9jw zEst!M{MqglmzfzQrmyO0%97pkAuH0w`%QvCPXo|q57B1&Gva<_T zFxExPW%ja*-OFWRtoG3Nfw+m=T8{U&6Xqx+iZD2J1t@%|N|~q z^?y&1&dR*H@AZhSsuwth76_JYND3>EDm3OOE?Si5TNfxa zon4jFJ{Ej;aA082^ibWxur}&}X;%D<2{ISvTlA+#+(_=;sI%z7@@r?Lcl=g+MwdW*TEX`LA z(K@j`Qe5Z*<7c}L%9!%BV#AjHet?}rI zN?Kaz%4J>q1UlCV=^tGB`9q1;I{h_0!XIC?czc^no0SvmB&5OcMDn%8BCiWa?lI5! 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yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg deleted file mode 100644 index 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zzK>0q+>h94NF8-C*ci!Ry{xTQ+K9oSXc7A*A(IQi*ETHVd&DVtsn%jDr{2(ov~RdT76 zc>EmkSLc0m;|-Uyi0cx%+j~^(VEpCBrUoLJ59;5~ky$;>TZ}#G`aPK}Mgw(*9|yGqE^N&&Z8-DNf3N*D zS*?JtjFZ}}EcYLiILwfIw*8?0`ZezwjdK1o^ndSicKmrn-sT=tZ|Q~=6Z$>qcnt+Uw6KIO&ytHs|WQ4<(8__Y~aA?bkC> z>lM7DI%9q~6IYh%B#8*Qrwz_|Zh9#-FU|ZeMD3C=>-k!ALaC{5^?``+o0BgjxTQ6T ztUTPkCjN liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt deleted file mode 100644 index ea3ac42167..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt deleted file mode 100644 index 470df87550..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt +++ /dev/null @@ -1,9 +0,0 @@ -This is an example of how to use the OPLSAA force-field in LAMMPS - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh deleted file mode 100755 index 0869d7b783..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh +++ /dev/null @@ -1,35 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt deleted file mode 100644 index 642c85c24c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 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----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg deleted file mode 100644 index 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"system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt deleted file mode 100644 index 215e7fcf91..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt +++ /dev/null @@ -1,13 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. 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z+AImWi$DHLnzfLV{i98Mo|bCQFPVVDhpcCDPU8{wXb%WK{xMh2!o$Avap zS|_kPZ~CV(Q%#3!)jqCIEkP~|dK~RN?360Zws*N^dZsp1X6`uT;ort!p*!_Q!IH!) z4vh@~nGrv^lzMi%+ALtKs&s0IcW@AIVcNmM-@LV liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt deleted file mode 100644 index 6f74ef0870..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt deleted file mode 100644 index 9114c637a8..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt +++ /dev/null @@ -1,24 +0,0 @@ -This example demonstrates how to build a simulation containing a box of methane. -(Not a very interesting example.) - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. -This means that the database of force-field parameters in "oplsaa.lt" -will be used to generate angles, dihedrals, and impropers. -The "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt deleted file mode 100644 index 7c846cd937..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt +++ /dev/null @@ -1,15 +0,0 @@ -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 103.5 xlo xhi - 0.0 103.5 ylo yhi - 0.0 103.5 zlo zhi -} - -# Now add methane molecules: - -methanes = new Methane [10].move(0, 0, 10.35) - [10].move(0, 10.35, 0) - [10].move(10.35, 0, 0) - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt deleted file mode 100644 index 208d4b681f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 500 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -run 500000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt deleted file mode 100644 index a4f382118f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "reagd_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt deleted file mode 100644 index 9c318e6654..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt +++ /dev/null @@ -1,30 +0,0 @@ -This example contains a mixture of water(SPCE) and methane. -The methane molecules use OPLSAA force-field, but the water molecules do not. - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. -This means that the database of force-field parameters in "oplsaa.lt" -will be used to generate angles, dihedrals, and impropers. -The "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - -However the "SPCE" (water) molecules does NOT use a database to look up the -force-field parameters for this tiny molecule. -Instead, the "moltemplate_files/spce.lt" file declares all of the angle -interactions, atom properties and force-field parameters for water explicitly. -(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".) - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh deleted file mode 100755 index 4fc8dda6d5..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt deleted file mode 100644 index fdf6172a4b..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/cut/coul/long 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt deleted file mode 100644 index 3957d08eb7..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt +++ /dev/null @@ -1,26 +0,0 @@ -import "spce.lt" # <- defines the "SPCE" (water) molecule type. -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.50 xlo xhi - 0.0 41.50 ylo yhi - 0.0 41.50 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPCE [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - -# Now add methane molecules: - -methanes = new Methane [4].move(0, 0, 10.35) - [4].move(0, 10.35, 0) - [4].move(10.35, 0, 0) - -# Move the methane molecules slightly to reduce overlap with the water -methanes[*][*][*].move(1.725, 1.725, 1.725) - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt deleted file mode 100644 index df9c1f95f2..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt deleted file mode 100644 index 8c00fe07fb..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt +++ /dev/null @@ -1,18 +0,0 @@ -The purpose of this example is to test the density of water -constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE) - -I just wanted some kind of sanity check to make sure we are converting -the OPLSAA parameters into moltemplate/LAMMPS format correctly. - -The "TEST_density_estimate.txt" contains the results of that test. - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh deleted file mode 100755 index 049a1eac48..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,9 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh deleted file mode 100755 index 1c46d9d416..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh deleted file mode 100755 index ed4ac6f041..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt deleted file mode 100644 index 9dc50b389e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt +++ /dev/null @@ -1,20 +0,0 @@ -This system contains 1728 water molecules -(This is SPC water I think.) - -Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm. -(that's when it crashed. I'll worry about why later...) - -Anyway, the average volume was 52149.8 (in Angstroms^3) -(for the last 80000 timesteps, after it had equilibrated) - -Given that the mass of water is 18.0154 grams per mole, I'm getting -this value for the density: - -density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6) - = 0.991 (in grams per mL) - -I'm only looking for gross errors in the OPLSAA force-field. -So I'm satisfied with a 1% error. -But I realize this is not a particularly rigorous test. - -Andrew 2014-5-21 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt deleted file mode 100644 index e7f3d6d843..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt +++ /dev/null @@ -1,86 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - - -import "oplsaa.lt" - -SPC inherits OPLSAA { - - # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm" - # @atom:76 <--> OW "SPC Water O" - # @atom:77 <--> HW "SPC Water H" - - write("Data Atoms") { - $atom:O $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000 - $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359 - $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359 - } - - write("Data Bond List") { - $bond:OH1 $atom:O $atom:H1 - $bond:OH2 $atom:O $atom:H2 - } - -} # end of definition of "SPC" water molecule type - - - - - - - - - - - -###################### old version (SPCE) ###################### -# -#SPCE { -# -# write("Data Atoms") { -# $atom:O $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000 -# $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359 -# $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359 -# } -# -# write_once("Data Masses") { -# @atom:O 15.9994 -# @atom:H 1.008 -# } -# -# write("Data Bonds") { -# $bond:OH1 @bond:OH $atom:O $atom:H1 -# $bond:OH2 @bond:OH $atom:O $atom:H2 -# } -# -# write("Data Angles") { -# $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 -# } -# -# write_once("In Settings") { -# bond_coeff @bond:OH harmonic 1000.0 1.0 -# angle_coeff @angle:HOH harmonic 1000.0 109.47 -# pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 -# pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058 -# group spce type @atom:O @atom:H -# fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH -# # (Remember to "unfix" fShakeSPCE during minimization.) -# } -# -# write_once("In Init") { -# # -- Default styles (for solo "SPCE" water) -- -# units real -# atom_style full -# # (Hybrid force fields were not necessary but are used for portability.) -# pair_style hybrid lj/cut/coul/long 10.0 -# bond_style hybrid harmonic -# angle_style hybrid harmonic -# kspace_style pppm 0.0001 -# pair_modify shift yes -# } -# -#} SPCE -################################################################### diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt deleted file mode 100644 index 5dd56c116f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spc.lt" # <- defines the "SPC" (water) molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.40 xlo xhi - 0.0 41.40 ylo yhi - 0.0 41.40 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPC [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt deleted file mode 100644 index 642880af2d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt deleted file mode 100644 index f3ccf3b084..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt +++ /dev/null @@ -1,21 +0,0 @@ -This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong) -(Thanks!) - -This is a simulation of propane using the OPLSUA force-field. -(It uses the OPLSUA force field even though the file names begin with "oplsaa") - -IMPORTANT: This is NOT an all-atom simulation. - OPLSUA is a united-atom force-field. - Hydrogen atoms are not represented explicitly. - The force-field has been adjusted accordingly. - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh deleted file mode 100755 index 38a79dbf19..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh +++ /dev/null @@ -1,47 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - ######################### WEIRD LAMMPS QUIRK:############################### - # The default pair_style used with the OPLSAA forcefield requires that SOME - # atoms have non-zero charge. Unfortunately, in this example none of them do. - # (This does not happen very often.) - # Since you don't need long-range coulombics in this example, LAMMPS will - # print out an error message and tell you to use a more efficient pair_style. - # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the - # shell: - - echo "pair_style hybrid lj/cut 10.0" >> system.in.init - sed 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings > system.in.settings_ - sed 's/kspace_style/#kspace_style/g' system.in.init > system.in.init_ - mv system.in.settings_ system.in.settings - mv system.in.init_ system.in.init - - # This will override the pair_style and pair_coeff commands in the - # system.in.init and system.in.settings files (created by moltemplate): - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt deleted file mode 100644 index d147a6d4c4..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt +++ /dev/null @@ -1,31 +0,0 @@ -import "oplsaa.lt" - - -Propane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CH3a $mol:. @atom:10 0.0 -0.748 -0.015 0.024 - $atom:CH2 $mol:. @atom:13 0.0 0.558 0.420 -0.278 - $atom:CH3b $mol:. @atom:10 0.0 0.716 1.404 0.137 - } - - write('Data Bond List') { - $bond:CC1 $atom:CH3a $atom:CH2 - $bond:CC2 $atom:CH2 $atom:CH3b - } - - # These atom types are defined in the "oplsaa.lt" file (usually located - # in the "force_fields" subdirectory of the moltemplate distribution). - # @atom:10 "N-Alkane CH3- (UA)" - # @atom:13 "Alkanes -CH2- (UA)" - # - # NOTE: UA means united atom (no explicit hydrogens). - # The first 56 atoms in the "oplsaa.lt" file are united atoms - # - # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - -} diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt deleted file mode 100644 index 6f266aac3d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt +++ /dev/null @@ -1,37 +0,0 @@ -import "propane.lt" - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 36.0 xlo xhi - 0.0 36.0 ylo yhi - 0.0 36.0 zlo zhi -} - -# Now add methane molecules: - -propanes = new Propane [6].move(0, 0, 6) - [6].move(0, 6, 0) - [6].move(6, 0, 0) - -propanes[*][*][*].move(2.0, 2.0, 2.0) - - - - - - - -######################### WEIRD LAMMPS QUIRK:############################### -# The default pair_style used with the OPLSAA forcefield requires that SOME -# atoms have non-zero charge. Unfortunately, in this example none of them do. -# (This does not happen very often.) -# Since you don't need long-range coulombics in this example, LAMMPS will -# terminate with an error message and ask you to use a more efficient pair_style -# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell -# -# echo "pair_style hybrid lj/cut 10.0" >> system.in.init -# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings -# sed -i 's/kspace_style/#kspace_style/g' system.in.init -# -# This will override the pair_style and pair_coeff commands in the -# system.in.init and system.in.settings files (created by moltemplate): diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt deleted file mode 100644 index c1115f67bb..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt +++ /dev/null @@ -1,43 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -thermo 500 -thermo_style custom step temp etotal press vol -minimize 6.0e-5 1.0e-6 500 400000 - -write_data system_after_min.data - -# -- simulation protocol -- - -reset_timestep 0 -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element -velocity all create 200.0 4928459 rot yes mom yes dist gaussian -fix fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0 -neigh_modify delay 5 every 1 check yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt deleted file mode 100644 index 115bfe527f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt +++ /dev/null @@ -1,39 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- simulation protocol -- - -reset_timestep 0 -timestep 2.0 -thermo 500 -thermo_style custom step temp etotal press -dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type -dump_modify 1 element "C" "C" -velocity all create 200.0 4928459 rot yes mom yes dist gaussian -fix fxnvt all nvt temp 200.0 200.0 100.0 -neigh_modify delay 5 every 1 check yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt deleted file mode 100644 index 1303acbcac..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt +++ /dev/null @@ -1,54 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -This example shows an alternative way to setup the -aluminum crystal loading simulation described here: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -by Mark Tschopp and Nathan R. Rhodes -For additional backgroumd information, please consult that web page. - -In this example, I use moltemplate to build a "DATA" file for this system. -(I can't think of a compelling reason to do this for simple simulations like -this. But this approach might be useful if you want to artificially create -unusual structures out of aluminum crystals, or mix them with other molecules. -I created this example in response to a user request.) - - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - - --- To run LAMMPS, try a command like: --- - -lmp_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) - -It will also create a number of other files, such as: -dump.comp_0.cfg -dump.comp_500.cfg -dump.comp_20000.cfg -Al_comp_100.def1.txt - -The dump.comp_*.cfg files can be visualized using -AtomEye if you have AtomEye and ImageJ installed. -The procedure for doing this is explained in the original tutorial at: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -The "Al_comp_100.def1.txt" file is a four-column text file containing: -column 1: v_strain = (lx - v_L0)/v_L0 -column 2: -pxx/10000 (diagonal components of the stress tensor) -column 3: -pyy/10000 -column 4: -pzz/10000 diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh deleted file mode 100755 index 74e00f2510..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was (can be) downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then 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zY;P$k&>@M%!iybLWI#6tMo7(HasQR3W4zT&t0zgZ8-?z=uuB@o$Fy2?${nA!rq4US zKa2CxgvtcQ3#X>|%Jr7&?>Ks2FeCTyGW+_F-euQvdZkRVr_BW)xtIaJi*TpO>mCc) z)KqT&gytL9Wu+!~7zxaH5#F;a=*pvM8@6h!zv6iC*i%vt(Ztqf5)TY0EI@cA9>s3r#nQMq#r4E4+b zE3Z#Jv3lJ?O)syheOl);kN0Y4T)nz?<)hMf(M8{%Ze*Tje=S{ zKh7WQ;k&JtskapoJhsLiPV|0sylWe>?yH diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh deleted file mode 100755 index 393ceb8d86..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows an alternative way to setup the -# aluminum crystal loading simulation described here: -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -# by Mark Tschopp and Nathan R. Rhodes -# For additional backgroumd information, please consult that web page. -# -# In this example, I use moltemplate to build a "DATA" file for this system. -# (I can't think of a compelling reason to do this for simple simulations like -# this. But this approach might be useful if you want to artificially create -# unusual structures out of aluminum crystals, or mix them with other molecules. -# I created this example in response to a user request.) -# -# Use these commands to generate the LAMMPS input script and data file: - -moltemplate.sh system.lt - -# This will generate system.data, system.in.init, system.in.settings. -# In addition to will need to download "Al99.eam.alloy" file. -# (It was not included in this directory because if its large size.) -# As of 2012-11, I was able to obtain it here: -# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt deleted file mode 100644 index f813c6f662..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt +++ /dev/null @@ -1,35 +0,0 @@ - -import "al_cell.lt" # <- this defines the unit cell for aluminum - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 40.50 xlo xhi - 0.0 40.50 ylo yhi - 0.0 40.50 zlo zhi -} - -# The next command generates an array of 10x10x10 AlCell unit cells with -# spacing 4.05 Angstroms. - -unitcells = new AlCell [10].move(0.00, 0.00, 4.05) - [10].move(0.00, 4.05, 0.00) - [10].move(4.05, 0.00, 0.00) - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in deleted file mode 100644 index 677cc60cab..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in +++ /dev/null @@ -1,76 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# The run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - - -compute csym all centro/atom fcc -compute peratom all pe/atom - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Set thermo output -thermo 1000 -thermo_style custom step lx ly lz press pxx pyy pzz pe temp - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 20000 -unfix 1 - -# Store final cell length for strain calculations -variable tmp equal "lx" -variable L0 equal ${tmp} -print "Initial Length, L0: ${L0}" - -###################################### -# DEFORMATION -reset_timestep 0 - -fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1 -variable srate equal 1.0e10 -variable srate1 equal "-v_srate / 1.0e12" -fix 2 all deform 1 x erate ${srate1} units box remap x - -# Output strain and stress info to file -# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] -# p2, p3, p4 are in GPa -variable strain equal "(lx - v_L0)/v_L0" -variable p1 equal "v_strain" -variable p2 equal "-pxx/10000" -variable p3 equal "-pyy/10000" -variable p4 equal "-pzz/10000" -fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no - -# Use cfg for AtomEye -dump dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz -dump_modify dAtomEye element Al - -# For users without AtomEye (like me), I decided to create a regular dump file: -dump dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz - -# Display thermo -thermo 1000 -thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press - -run 20000 - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh deleted file mode 100755 index c041ccb9f9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# to be followed by - -lmp_mpi -i run.in.nvt # simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh deleted file mode 100755 index 68cad16a79..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt deleted file mode 100644 index 88d0e22c41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg deleted file mode 100644 index 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@atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt deleted file mode 100644 index e67b228e9e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt +++ /dev/null @@ -1,81 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 16 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect16 { - - # Create a 3-dimensional array of 16 water molecules - - wat = new SPCE[4][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - } -} # SpceIceRect16 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt deleted file mode 100644 index 0a52d82981..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt +++ /dev/null @@ -1,129 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 32 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect32 { - - # Create a 3-dimensional array of 32 water molecules - - wat = new SPCE[4][4][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][2][0]/O $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 - $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 - $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 - $atom:wat[1][2][0]/O $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 - $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 - $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 - $atom:wat[2][2][0]/O $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 - $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 - $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 - $atom:wat[3][2][0]/O $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 - $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 - $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 - $atom:wat[0][3][0]/O $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 - $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 - $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 - $atom:wat[1][3][0]/O $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 - $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 - $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 - $atom:wat[2][3][0]/O $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 - $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 - $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 - $atom:wat[3][3][0]/O $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 - $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 - $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - $atom:wat[0][2][1]/O $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 - $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 - $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 - $atom:wat[1][2][1]/O $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 - $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 - $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 - $atom:wat[2][2][1]/O $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 - $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 - $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 - $atom:wat[3][2][1]/O $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 - $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 - $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 - $atom:wat[0][3][1]/O $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 - $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 - $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 - $atom:wat[1][3][1]/O $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 - $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 - $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 - $atom:wat[2][3][1]/O $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 - $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 - $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 - $atom:wat[3][3][1]/O $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 - $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 - $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 - } -} # SpceIceRect32 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt deleted file mode 100644 index f887c6efd1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # SpceIceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt deleted file mode 100644 index b4f22f9dcf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ -import "spce_ice_rect8.lt" - -cells = new SpceIceRect8 [3].move(4.521, 0.0, 0.0) - [2].move( 0.0, 7.832, 0.0) - [2].move( 0.0, 0.0, 7.362) - -write_once("Data Boundary") { - 0 13.563 xlo xhi - 0 15.664 ylo yhi - 0 14.724 zlo zhi -} diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt deleted file mode 100644 index efa4fca484..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# You can run LAMMPS this way -# lmp_linux -i run.in.npt -# (Assuming your LAMMPS binary is named "lmp_linux") -# -# PREREQUISITES: -# You will need these files (created by moltemplate.sh): -# system.data, system.in.init, system.in.settings -# (See README_setup.sh for details) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fSHAKE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fSHAKE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 2.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 400.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -thermo 100 - -#restart 10000 restart_npt - -run 20000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt deleted file mode 100644 index 1815e1da70..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# You can run LAMMPS this way -# lmp_linux -i run.in.nvt -# (Assuming your LAMMPS binary is named "lmp_linux") -# -# PREREQUISITES: -# You will need these files (created by moltemplate.sh): -# system.in.init, system.in.settings (See README_setup.sh) -# You will also need this file: system_after_npt.data -# This file is created by running LAMMPS on the run.in.npt file. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates after pressure equilibration -read_data system_after_npt.data - -# (Or, if you prefer, you can read the original coordinates using -# read_data system.data) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 2.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - - -thermo 500 - - -#restart 10000 restart_nvt - - -run 50000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt deleted file mode 100644 index 3c58fd009e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt +++ /dev/null @@ -1,51 +0,0 @@ -This is a small version of a carbon-nanotube, water capillary system. -It was inspired by this paper: - - Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - --------- Requirements: ------- -To run this system at constant pressure, it might help to compile LAMMPS -with the optional RIGID package, and use "fix rigid" on the carbon. -(The use of fix rigid is controversial.) Running at NVT does not require this. ------------------------------- - -Note: To investigate the behavior from that paper, it might be a good - idea to increase the size of the water reservoir, the spacing between - the walls, and the size of the system in the X and Y directions. - -Note: Explicit carbon-carbon bonds: - In the graphene and nanotube structures, I did not try to connect the - carbon atoms together with bonds. Instead we will hold these structures - rigid by not integrating their equations of motion. - (If you want to simulate movement of the carbon atoms at high - temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields - available for simulating the behaviour of carbon in graphite. I know - that you don't need to specify bonds to use these force fields. I do - not know know if these force fields work for nanotubes or graphene.) - -Note: Other modeling tools: - If you need explicit bonds between carbon atoms, then you must add them - yourself or use a different tool. Currently (2012-10-20), moltemplate does - not generate bonds automatically. The "Nanotube Builder" and "topotools" - plugins for for VMD can generate a nanotube with bonds in LAMMPS data - format. You can then convert this data file to .LT format using the - ltemplify.py utility and then import it into another .LT file and play - with it later. (In the "cnad-cnt" example, the carbon nanotube was built - using "Nanotube Builder" and topotools, and processed with ltemplify.py) - - -# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. -# A real junction would be curved and deformed near the boundary, -# (not 90 degrees) and it would not be built entirely from hexagons. -# (This is not a problem in this example because the carbon atoms -# are immobilized.) If you want to simulate the behavior of -# real graphene or nanotube junctions, you must be more careful. -# To solve this problem: -# Moltemplate allows you to move, customize or delete individual -# atoms near the boundary. You can move atoms by overwriting their -# coordinates using additional write("Data Atoms") statements (after -# the walls and tube are created). You can also change their charge. -# Alternately, you could start with the structure provided here, and -# relax/minimize the coordinates of the carbon atoms using LAMMPS -# before using it in other simulations. -# Or you could do both (customization & minimization). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh deleted file mode 100755 index 98054c5551..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - # (WARNING: The "run.in.npt" example has not been - # rigorously tested and may fail.) - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt deleted file mode 100644 index 04ff1f2e75..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt +++ /dev/null @@ -1,77 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - 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ze5v(dZ}j2>5kD>A!(tcgW&F~5!&7oOt#eCX_AmI)u){y6LVibft>pgmq1k(*MW?mB zc3-TLaXeRgah;Ky|J(|Nejc;is;Nfvm+36H|MgI<>0HC9&oj=fnxG(*z^yXR;np2K zi`(4lti^w7LZ_c>2njx1WuAZOcCJy-%g9yp93~#CZ@xR%?Oen4N$ktw=jd$zVNo`T z{i;jYt5;sP-vkN;t`t0div3fv`-|gMvdStim|smlaPQcLb26tEoYS8fnigHPKqvRC zsm9V}OOv?%G%37`b6C<4*&%%+;DErfINcEQ*RG{~&pBrGJ@(aAbxHa6V@c4O{ePO= zSEcsY`W(o8yzO4|Hp$mD*LBZr4h?&HQbB{)<%Xt%qk=={^PPKmiu3P$%Rjc~>Zxto zW*S>ICI8sV{xWsv<;x7ID<-V=a+KdGppwPc{zT>4vChnj&wPhA*RgHC`Dyjrw8+fe z61iJNzH9ev)mDfMGY~Kq>k3JblrmbgX7wUlrAT-ABK@sAr(X6ysd#dA+Rl~<0kLs& zwwmTzs;G255REjk*EsoR`Hzc1QThpg3g?FS7CwnN*0ifx{)O0a=SV@vzt3whb zv{tpc{auriWV6CT+doTgOk9LS>Hy{kP6u>F1Hi&-uRc wRn`66X*UHLC4S1LC5O+@&{}zDla9)nq^fz#SH76xFMI{m=MYAv"Tk Console" menu and enter -# -# topo writelammpsdata nanotube.data full -# -# --- ltemplify.py --- -# -# That data file can be converted to moltemplate format (an .LT file) -# using the "ltemplify.py" utility. -# -# The first step is to create a short input script containing the atom_style -# command (ltemplify.py will read this script. Presumably atom_style is "full"). -# -# echo "atom_style full" > nanotube.in -# -# Then run ltemplify to convert nanotube.data into a moltemplate file: -# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt -# -# You will need to edit the "nanotube.lt" file to replace all of the -# "@atom:type1" atoms types file to match the carbon atom types in the other lt -# files (ie "@atom:../C"). If you don't plan on defining bonded interactions -# between carbon atoms, then be sure to remove the write("Data Bonds") section -# of the "nanotube.lt" file (if it is present). -# -# Finally make sure the "system.lt" contains these lines: -# -# import "nanotube.lt" -# nanotube = new Nanotube.move(?,?,?) -# -# (Replace ?,?,? with the location where you want the nanotube to go. -# You can also rotate it using .rot(angle,axisx,axisy,axiz).) -# -# ... and then run moltemplate the normal way -# -# Let me know if you run into trouble with this approach, -# and I will make note of that in this file. -# -# --- links --- -# Note: there are numerous programs for specifying the coordinates -# of the atoms in a nanotube, some of which are below. -# http://www.nanotube.msu.edu/tubeASP/ -# http://turin.nss.udel.edu/research/tubegenonline.html -# http://www.ugr.es/~gmdm/java/contub/contub.html -# (You can load coordinates into moltemplate using the "-xyz" or "-pdb" -# arguments. However currently (2013-12-01), the file must contain coordinates -# for all of the atoms in your sytem, not just the nanotube.) -# ------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt deleted file mode 100644 index d40da62b99..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/cut/coul/long 9.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt deleted file mode 100644 index d7c610fc0c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -# This is a small version of a carbon-nanotube, water capillary system. It was -# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - -import "graphene_walls.lt" - -import "nanotube.lt" - -import "water_box.lt" - - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -15.98682895386 15.98682895386 xlo xhi - -14.91 14.91 ylo yhi - -31.0 31.00 zlo zhi -} - -# --------------------------------------------- - -write_once("In Settings") { - # --- We must eventually specify the interactions between the atoms --- - # --- in different molecule types (graphene-water interactions). --- - # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details - - pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28 - pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0 3.28 -} - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt deleted file mode 100644 index c825276f5a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "spce.lt" - -# --------------- water ------------------ - -# Create a rhombohedral box of water. (A rectangular box works also.) - -wat = new SPCE [9].move(3.5526287, 0, 0 ) - [9].move(1.77631435, 3.3133, 0 ) - [6].move( 0, 0, 3.45) - -# Optional: Center the water box at the origin. (Not really necessary.) - -wat[*][*][*].move(-23.9802437, -14.90985, 11.47) - -# --------------- Note: ----------------- -# The spacing between water molecules does not matter much as long as it is -# reasonable. (I adjusted the spacing try to insure that the waters are spread -# uniformly throughout the box. We do not want bubles to form if there are -# gaps near the XY periodic boundaries.) We will have to equilibrate it later. - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt deleted file mode 100644 index 2728a1f5ac..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt +++ /dev/null @@ -1,147 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) -# -# Requirements: -# To run this system at constant pressure, it might help to compile LAMMPS with -# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) -# The use of fix rigid is controversial. This method is demonstrated below. -# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. This simulation may fail. -# (However the "run.in.nvt" example in this directory should work.) -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") -neigh_modify exclude group Cgraphene Cgraphene - -# ------------------------------- Run Section ------------------------------- - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 200 # time interval for printing out "thermo" data - - - - - -# ------------------------- NPT --------------------------- - - -# ------ QUESTIONABLE (see below): ------ - -fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off - -# Comment: -# The use of "fix rigid" to immobilize an object is somewhat controversial. -# Feel free to omit it. -# (Neither Trung or Steve Plimpton use fix rigid for immobilizing -# molecules, but I noticed that at NPT, it does a better job of maintaining -# the correct volume. However "fix rigid" has changed since then (2011), -# so this may no longer be true. Please use this example with caution.) - - - -# Thermostat+Barostat -# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction - -fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 - -# ---------------------------------------- - -# The next two lines recalculate the temperature using -# only the mobile degrees of freedom (ie. water atom velocities): - -compute tempMobile mobile temp -compute pressMobile all pressure tempMobile - -thermo_style custom step c_tempMobile c_pressMobile temp press vol - -fix_modify fxMoveStuff temp tempMobile - -reset_timestep 0 - -timestep 0.25 - -run 100000 - -timestep 0.5 - -run 200000 - -# Hopefully the barostat is no longer oscillating. Increase the timestep and -# also get get rid of "drag 2.0". (A non-zero drag parameter will result in -# unrealistic fluctuations of volume under NPT conditions.) -# drag 2.0 <-- commenting out -# -# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction -unfix fxMoveStuff -fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile -fix_modify fxMoveStuff temp tempMobile - -timestep 0.5 - -run 1000000 - -write_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - - - - - - - -# ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- -# -# Use of the following is not recommended: -# -# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile -# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) -# -# In my experience, the system becomes unstable when applying "fix rigid/npt" -# to the immobile atoms, while also applying "fix npt" on the solvent atoms. -# (It is probably a bad idea to use two barostats simultaneously.) -# ---------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt deleted file mode 100644 index 86253c45b9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt +++ /dev/null @@ -1,78 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) - -# ----------------------------- Initialization Section -------------------- - -include system.in.init - - -# ----------------------------- Atom Definition Section ------------------- - -read_data system.data - - -# ----------------------------- Settings Section -------------------------- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") -neigh_modify exclude group Cgraphene Cgraphene - -# ----------------------------- Run Section ------------------------------- - - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - - -# -- minimization protocol -- - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - -# Integrate the equations of motion: -fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0 - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp -fix_modify fxMoveStuff temp tempMobile - - -timestep 2.0 -run 5000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh deleted file mode 100755 index 6f66c68f1a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# or - -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh deleted file mode 100755 index 68cad16a79..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt deleted file mode 100644 index e345be951d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05} - pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg deleted file mode 100644 index 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg deleted file mode 100644 index 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zcp~iTe<-kSn>Ae}fA5n23_3N3pA;Uv@b}bQz343)ELVN7RgRXoKE}P`vhVC)uUc4R znG98a%-OeW;-2=#EsLA)n#&p8IrR9;nF(USi+ks_zqea--MjmO@x{I*-RFLnLpY~w zxV`ej7fzRCXC~!S#&_M0e3r2d3Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt deleted file mode 100644 index 00a4ed7e7c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt +++ /dev/null @@ -1,39 +0,0 @@ -import "martini.lt" #(This file is located in moltemplate/force_fields/) - -DOPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 - $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 - $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 - $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 - $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 - $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 - $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 - $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 - $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 - $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 - $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 - $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } -} -DOPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPC.move(-6.32333,-5.5025,-3.2) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt deleted file mode 100644 index 4e16407821..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "martini.lt" #(This file is located in moltemplate/force_fields/) -import "water.lt" -import "DOPC.lt" - -lipids = new DOPC [12].move(8.333, 0, 0) - [12].move(0, 8.333, 0) - [2].rot(180, 1, 0, 0) - -waters = new MW [24].move(4.1667, 0, 0) - [24].move(0, 4.1667, 0) - [10].move(0, 0, 4.54) - -# Move the waters upwards so that they don't overlap with the lipids. - -waters[*][*][*].move(0, 0, 28.5) - -write_once("Data Boundary") { - 0.0 100 xlo xhi - 0.0 100 ylo yhi - -50 50 zlo zhi -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt deleted file mode 100644 index 6513d83413..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt +++ /dev/null @@ -1,10 +0,0 @@ -import "martini.lt" - -#water molecules in MARTINI contain only one particle - -MW inherits MARTINI { - #AtomID MolID AtomType Charge x y z - write("Data Atoms") { - $atom $mol @atom:P4 0 0 0 0 - } -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt deleted file mode 100644 index c61369a225..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt +++ /dev/null @@ -1,8 +0,0 @@ -You can use packmol to create a file containing the atomic coordinates -for a system of coarse-grained lipids mixed with water using this command: - -If it takes too long for packmol to run, try lowering the tolerance. -(tolerance 2.0 should work) - -packmol < mix_lipids+water.inp - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz deleted file mode 100644 index 7caffdc159..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 - DOPC -Q0 0.596 0.518 2.453 -Qa 0.413 0.591 2.167 -Na 0.525 0.626 1.829 -Na 0.749 0.434 1.795 -C1 0.428 0.686 1.448 -C3 0.395 0.491 1.197 -C1 0.389 0.575 0.899 -C1 0.423 0.497 0.555 -C1 0.944 0.505 1.503 -C3 0.906 0.476 1.192 -C1 0.899 0.567 0.905 -C1 0.921 0.637 0.557 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp deleted file mode 100644 index 9e1388a137..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp +++ /dev/null @@ -1,35 +0,0 @@ -# -# A mixture of coarse-grained (martini) DPPC (lipid) and water. -# - -# All the atoms from diferent molecules will be separated at least 3.0 -# Anstroms at the solution. - -tolerance 3.0 # minimal distance between atoms in different molecules - # (you should also consider changing the "discale" - # parameter. I think discale=1.0 by default.) - -seed 12345 # seed for random number generator - -# The file type of input and output files is XYZ - -filetype xyz - -# The name of the output file - -output system.xyz - -# DPPC (lipid) molecules and water molecules will be put in a box -# defined by the minimum coordinates x, y and z = 0 0 0. and maximum -# coordinates 100 100 100. (Box size: 100x100x100) - -structure dopc.xyz - number 300 - inside box 0.0 0.0 0.0 100.0 100.0 100.0 -end structure - -structure water.xyz - number 6000 - inside box 0.0 0.0 0.0 100.0 100.0 100.0 -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz deleted file mode 100644 index 84fe1f74c2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz +++ /dev/null @@ -1,3 +0,0 @@ -1 - water -W 0 0 0 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min deleted file mode 100644 index 360ded2373..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min +++ /dev/null @@ -1,30 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -thermo 5 -thermo_style custom step temp pe etotal epair ebond eangle -dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz -min_style sd -min_modify dmax 0.1 -minimize 1.0e-4 1.0e-6 100000 400000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt deleted file mode 100644 index 0967272ffe..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt +++ /dev/null @@ -1,80 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must minimize the coordinates using by running lammps witn -# run.in.min -# - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -print "---------------------------------------------------------------------------" -print "I often use Langevin dynamics initially at high temperatures and small" -print "timesteps to relax the system. It seems more stable than Nose-Hoover." -print "(This is probably not necessary.)" -print "---------------------------------------------------------------------------" - -#(first, a short run at NVT conditions, to randomize the waters) - -fix fxlan all langevin 450.0 450.0 100 12345 # temp: 450 K -fix fxnve all nve -thermo 100 -thermo_style custom step temp pe press vol etotal epair ebond eangle -dump dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz - -timestep 1.0 # (safer to use a small timestep initially) -run 1000 -timestep 3.0 -run 1000 -timestep 10.0 -run 1000 -timestep 30.0 # (40.0 should be possible for lipid systems) -run 20000 - -unfix fxnve -fix fxnph all nph aniso 200.0 200.0 1000.0 couple xy drag 1.0 #pressure:200barr -timestep 1.0 # (safer to use a small timestep initially) -run 1000 -timestep 3.0 -run 1000 -timestep 10.0 -run 1000 -timestep 30.0 # (40.0 should be possible for lipid systems) -run 100000 - -unfix fxlan -unfix fxnph -undump dmNPTall - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works - -# temperature: 300 K, pressure: 1 barr -fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy -thermo 100 -#thermo_modify flush yes -dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt deleted file mode 100644 index 4653fefe67..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must minimize the coordinates using by running lammps witn -# run.in.min -# 3) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -#read_data "system.data" -#read_data "system_after_min.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works - -timestep 30.0 # (40.0 should be possible for lipid systems) -dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 100 -thermo_style custom step temp pe etotal epair ebond eangle -#thermo_modify flush yes - -run 10000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt deleted file mode 100644 index 46e8bd572e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt +++ /dev/null @@ -1,67 +0,0 @@ -import "martini.lt" - -BOLA inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 - $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 - $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 - $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 - $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 - $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 - $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 - $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 - $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 - $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 - $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 - $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 - - } - - write('Data Bond List') { - $bond:b1 $atom:NC1 $atom:PO1 - $bond:b2 $atom:PO1 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b7 $atom:C3A $atom:C4A - $bond:b8 $atom:GL2 $atom:C1B - $bond:b9 $atom:C1B $atom:C2B - $bond:b10 $atom:C2B $atom:C3B - $bond:b11 $atom:C3B $atom:C4B - $bond:b12 $atom:NC2 $atom:PO2 - $bond:b13 $atom:PO2 $atom:GL3 - $bond:b14 $atom:GL3 $atom:GL4 - $bond:b15 $atom:GL3 $atom:C1C - $bond:b16 $atom:C1C $atom:C2C - $bond:b17 $atom:C2C $atom:C3C - $bond:b18 $atom:C3C $atom:C4C - $bond:b19 $atom:GL4 $atom:C1D - $bond:b20 $atom:C1D $atom:C2D - $bond:b21 $atom:C2D $atom:C3D - $bond:b22 $atom:C3D $atom:C4D - $bond:b23 $atom:C4A $atom:C4C - $bond:b24 $atom:C4B $atom:C4D - } - -} -BOLA.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -BOLA.move(-5,-0.833333,2.35).rot(-45.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt deleted file mode 100644 index 8d4fbc3ac7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt +++ /dev/null @@ -1,66 +0,0 @@ -import "martini.lt" - -BOLB inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 - $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 - $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 - $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 - $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 - $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 - $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 - $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 - $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 - $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 - $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 - $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 - - } - - write('Data Bond List') { - $bond:b1 $atom:NC1 $atom:PO1 - $bond:b2 $atom:PO1 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b7 $atom:C3A $atom:C4A - $bond:b8 $atom:GL2 $atom:C1B - $bond:b9 $atom:C1B $atom:C2B - $bond:b10 $atom:C2B $atom:C3B - $bond:b11 $atom:C3B $atom:C4B - $bond:b12 $atom:NC2 $atom:PO2 - $bond:b13 $atom:PO2 $atom:GL3 - $bond:b14 $atom:GL3 $atom:GL4 - $bond:b15 $atom:GL3 $atom:C1C - $bond:b16 $atom:C1C $atom:C2C - $bond:b17 $atom:C2C $atom:C3C - $bond:b18 $atom:C3C $atom:C4C - $bond:b19 $atom:GL4 $atom:C1D - $bond:b20 $atom:C1D $atom:C2D - $bond:b21 $atom:C2D $atom:C3D - $bond:b22 $atom:C3D $atom:C4D - $bond:b23 $atom:C4A $atom:C4C - } - -} -BOLB.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -BOLB.move(-2.35,-0.391667,2.35).rot(-45.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt deleted file mode 100644 index d5f7370756..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt +++ /dev/null @@ -1,44 +0,0 @@ -import "martini.lt" - -DAPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.566 0.559 2.614 - $atom:PO4 $mol:. @atom:Qa -1.0 0.464 0.444 2.297 - $atom:GL1 $mol:. @atom:Na 0.0 0.486 0.539 1.967 - $atom:GL2 $mol:. @atom:Na 0.0 0.766 0.678 1.938 - $atom:D1A $mol:. @atom:C4 0.0 0.360 0.508 1.627 - $atom:D2A $mol:. @atom:C4 0.0 0.446 0.509 1.339 - $atom:D3A $mol:. @atom:C4 0.0 0.422 0.485 1.047 - $atom:D4A $mol:. @atom:C4 0.0 0.474 0.570 0.752 - $atom:C5A $mol:. @atom:C1 0.0 0.390 0.478 0.404 - $atom:D1B $mol:. @atom:C4 0.0 0.917 0.470 1.666 - $atom:D2B $mol:. @atom:C4 0.0 0.937 0.498 1.346 - $atom:D3B $mol:. @atom:C4 0.0 0.920 0.584 1.055 - $atom:D4B $mol:. @atom:C4 0.0 0.975 0.647 0.749 - $atom:C5B $mol:. @atom:C1 0.0 0.898 0.557 0.399 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:D1A - $bond:b5 $atom:D1A $atom:D2A - $bond:b6 $atom:D2A $atom:D3A - $bond:b7 $atom:D3A $atom:D4A - $bond:b8 $atom:D4A $atom:C5A - $bond:b9 $atom:GL2 $atom:D1B - $bond:b10 $atom:D1B $atom:D2B - $bond:b11 $atom:D2B $atom:D3B - $bond:b12 $atom:D3B $atom:D4B - $bond:b13 $atom:D4B $atom:C5B - } - -} -DAPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DAPC.move(-6.44357,-5.37571,-1.64) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt deleted file mode 100644 index 75b77b17e8..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "martini.lt" - -DHPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:GL2 $atom:C1B - $bond:b7 $atom:C1B $atom:C2B - } - -} -DHPC.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DHPC.move(-0,-0.5875,-7.65).rot(-30.0,0,0,1) \ No newline at end of file diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt deleted file mode 100644 index a27af13a44..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt +++ /dev/null @@ -1,33 +0,0 @@ -import "martini.lt" - -DHPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:GL2 $atom:C1B - $bond:b7 $atom:C1B $atom:C2B - } - -} -DHPE.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DHPE.move(-0,-0.5875,-7.15).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt deleted file mode 100644 index be3f261416..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -DLPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.556 0.486 2.340 - $atom:PO4 $mol:. @atom:Qa -1.0 0.522 0.626 2.022 - $atom:GL1 $mol:. @atom:Na 0.0 0.484 0.520 1.678 - $atom:GL2 $mol:. @atom:Na 0.0 0.793 0.572 1.640 - $atom:C1A $mol:. @atom:C1 0.0 0.415 0.488 1.322 - $atom:C2A $mol:. @atom:C1 0.0 0.388 0.510 1.025 - $atom:C3A $mol:. @atom:C1 0.0 0.395 0.529 0.684 - $atom:C1B $mol:. @atom:C1 0.0 0.959 0.570 1.354 - $atom:C2B $mol:. @atom:C1 0.0 0.885 0.638 1.043 - $atom:C3B $mol:. @atom:C1 0.0 0.911 0.531 0.691 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:GL2 $atom:C1B - $bond:b10 $atom:C1B $atom:C2B - $bond:b11 $atom:C2B $atom:C3B - } - -} -DLPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DLPC.move(-6.308,-5.47,-4.49) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt deleted file mode 100644 index 08ce4b1d64..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -DLPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.523 0.508 2.312 - $atom:PO4 $mol:. @atom:Qa -1.0 0.457 0.463 2.011 - $atom:GL1 $mol:. @atom:Na 0.0 0.535 0.471 1.678 - $atom:GL2 $mol:. @atom:Na 0.0 0.755 0.669 1.650 - $atom:C1A $mol:. @atom:C1 0.0 0.393 0.605 1.310 - $atom:C2A $mol:. @atom:C1 0.0 0.413 0.565 1.032 - $atom:C3A $mol:. @atom:C1 0.0 0.436 0.548 0.704 - $atom:C1B $mol:. @atom:C1 0.0 0.933 0.534 1.346 - $atom:C2B $mol:. @atom:C1 0.0 0.917 0.629 1.043 - $atom:C3B $mol:. @atom:C1 0.0 0.945 0.494 0.714 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:GL2 $atom:C1B - $bond:b10 $atom:C1B $atom:C2B - $bond:b11 $atom:C2B $atom:C3B - } - -} -DLPE.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DLPE.move(-6.307,-5.486,-4.69) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt deleted file mode 100644 index fdc5af63c1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt +++ /dev/null @@ -1,39 +0,0 @@ -import "martini.lt" - -DOPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 - $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 - $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 - $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 - $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 - $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 - $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 - $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 - $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 - $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 - $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 - $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } -} -DOPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPC.move(-6.32333,-5.5025,-3.2) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt deleted file mode 100644 index 1c30e3271c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -DOPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.551 0.470 2.458 - $atom:PO4 $mol:. @atom:Qa -1.0 0.546 0.626 2.182 - $atom:GL1 $mol:. @atom:Na 0.0 0.528 0.592 1.831 - $atom:GL2 $mol:. @atom:Na 0.0 0.808 0.524 1.774 - $atom:C1A $mol:. @atom:C1 0.0 0.397 0.568 1.465 - $atom:D2A $mol:. @atom:C3 0.0 0.436 0.417 1.187 - $atom:C3A $mol:. @atom:C1 0.0 0.438 0.544 0.903 - $atom:C4A $mol:. @atom:C1 0.0 0.452 0.543 0.554 - $atom:C1B $mol:. @atom:C1 0.0 0.955 0.563 1.486 - $atom:D2B $mol:. @atom:C3 0.0 0.889 0.663 1.193 - $atom:C3B $mol:. @atom:C1 0.0 0.951 0.528 0.911 - $atom:C4B $mol:. @atom:C1 0.0 0.963 0.530 0.556 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DOPE.scale(10) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt deleted file mode 100644 index bee0ae972b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DOPG inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:GL0 $mol:. @atom:P4 0.0 0.510 0.547 2.484 - $atom:PO4 $mol:. @atom:Qa -1.0 0.557 0.450 2.156 - $atom:GL1 $mol:. @atom:Na 0.0 0.475 0.603 1.834 - $atom:GL2 $mol:. @atom:Na 0.0 0.774 0.662 1.768 - $atom:C1A $mol:. @atom:C1 0.0 0.337 0.509 1.478 - $atom:D2A $mol:. @atom:C3 0.0 0.482 0.634 1.190 - $atom:C3A $mol:. @atom:C1 0.0 0.401 0.486 0.902 - $atom:C4A $mol:. @atom:C1 0.0 0.468 0.569 0.543 - $atom:C1B $mol:. @atom:C1 0.0 0.893 0.507 1.499 - $atom:D2B $mol:. @atom:C3 0.0 0.985 0.539 1.202 - $atom:C3B $mol:. @atom:C1 0.0 0.905 0.527 0.896 - $atom:C4B $mol:. @atom:C1 0.0 0.980 0.627 0.549 - } - - write('Data Bond List') { - $bond:b1 $atom:GL0 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DOPG.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPG.move(-6.4725,-5.55,-3.08) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt deleted file mode 100644 index 9230037369..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DOPS inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CNO $mol:. @atom:P5 0.0 0.529 0.555 2.503 - $atom:PO4 $mol:. @atom:Qa -1.0 0.488 0.431 2.145 - $atom:GL1 $mol:. @atom:Na 0.0 0.540 0.568 1.828 - $atom:GL2 $mol:. @atom:Na 0.0 0.855 0.628 1.813 - $atom:C1A $mol:. @atom:C1 0.0 0.411 0.565 1.495 - $atom:D2A $mol:. @atom:C3 0.0 0.370 0.690 1.155 - $atom:C3A $mol:. @atom:C1 0.0 0.451 0.410 0.923 - $atom:C4A $mol:. @atom:C1 0.0 0.477 0.460 0.523 - $atom:C1B $mol:. @atom:C1 0.0 0.951 0.445 1.499 - $atom:D2B $mol:. @atom:C3 0.0 0.858 0.501 1.182 - $atom:C3B $mol:. @atom:C1 0.0 0.905 0.701 0.911 - $atom:C4B $mol:. @atom:C1 0.0 0.960 0.639 0.524 - } - - write('Data Bond List') { - $bond:b1 $atom:CNO $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DOPS.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPS.move(-6.49583,-5.49417,-2.88) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt deleted file mode 100644 index 0f7641dd5e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DPPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.485 0.515 2.472 - $atom:PO4 $mol:. @atom:Qa -1.0 0.589 0.568 2.201 - $atom:GL1 $mol:. @atom:Na 0.0 0.509 0.536 1.838 - $atom:GL2 $mol:. @atom:Na 0.0 0.772 0.531 1.760 - $atom:C1A $mol:. @atom:C1 0.0 0.396 0.476 1.453 - $atom:C2A $mol:. @atom:C1 0.0 0.446 0.522 1.174 - $atom:C3A $mol:. @atom:C1 0.0 0.421 0.596 0.897 - $atom:C4A $mol:. @atom:C1 0.0 0.434 0.607 0.553 - $atom:C1B $mol:. @atom:C1 0.0 0.922 0.644 1.490 - $atom:C2B $mol:. @atom:C1 0.0 0.943 0.481 1.201 - $atom:C3B $mol:. @atom:C1 0.0 0.926 0.607 0.904 - $atom:C4B $mol:. @atom:C1 0.0 0.936 0.514 0.557 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b12 $atom:C3B $atom:C4B - } - -} -DPPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DPPC.move(-6.4825,-5.4975,-3.18) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt deleted file mode 100644 index ee31133566..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DPPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.661 0.516 2.470 - $atom:PO4 $mol:. @atom:Qa -1.0 0.366 0.541 2.169 - $atom:GL1 $mol:. @atom:Na 0.0 0.474 0.578 1.822 - $atom:GL2 $mol:. @atom:Na 0.0 0.782 0.642 1.834 - $atom:C1A $mol:. @atom:C1 0.0 0.359 0.556 1.498 - $atom:C2A $mol:. @atom:C1 0.0 0.419 0.532 1.179 - $atom:C3A $mol:. @atom:C1 0.0 0.471 0.476 0.877 - $atom:C4A $mol:. @atom:C1 0.0 0.461 0.629 0.523 - $atom:C1B $mol:. @atom:C1 0.0 0.916 0.482 1.520 - $atom:C2B $mol:. @atom:C1 0.0 0.911 0.555 1.202 - $atom:C3B $mol:. @atom:C1 0.0 0.977 0.547 0.890 - $atom:C4B $mol:. @atom:C1 0.0 0.953 0.463 0.517 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DPPE.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DPPE.move(-6.45833,-5.43083,-2.82) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt deleted file mode 100644 index d68a266506..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "martini.lt" - -DSPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:C4A $atom:C5A - $bond:b11 $atom:GL2 $atom:C1B - $bond:b12 $atom:C1B $atom:C2B - $bond:b13 $atom:C2B $atom:C3B - $bond:b14 $atom:C3B $atom:C4B - $bond:b15 $atom:C4B $atom:C5B - } - -} -DSPC.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DSPC.move(-0,-0.335714,7.05).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt deleted file mode 100644 index 2e10ed6629..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DSPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:C4A $atom:C5A - $bond:b11 $atom:GL2 $atom:C1B - $bond:b12 $atom:C1B $atom:C2B - $bond:b13 $atom:C2B $atom:C3B - $bond:b14 $atom:C3B $atom:C4B - $bond:b15 $atom:C4B $atom:C5B - } - -} -DSPE.scale(4.7) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt deleted file mode 100644 index 89144c3d23..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt +++ /dev/null @@ -1,41 +0,0 @@ -import "martini.lt" - -DUPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:E2A $mol:. @atom:C41 0.0 0.000000 -1.000000 3.000000 - $atom:D3A $mol:. @atom:C4 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:F2B $mol:. @atom:C42 0.0 0.000000 1.000000 2.000000 - $atom:D3B $mol:. @atom:C4 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:E2A - $bond:b6 $atom:E2A $atom:D3A - $bond:b9 $atom:D3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:F2B - $bond:b12 $atom:F2B $atom:D3B - $bond:b13 $atom:D3B $atom:C4B - } - -} -DUPC.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DUPC.move(-0,-0.391667,2.35) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt deleted file mode 100644 index 2fef27f876..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -POPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.561 0.534 2.457 - $atom:PO4 $mol:. @atom:Qa -1.0 0.435 0.553 2.166 - $atom:GL1 $mol:. @atom:Na 0.0 0.478 0.512 1.813 - $atom:GL2 $mol:. @atom:Na 0.0 0.778 0.470 1.805 - $atom:C1A $mol:. @atom:C1 0.0 0.415 0.469 1.422 - $atom:D2A $mol:. @atom:C3 0.0 0.451 0.703 1.201 - $atom:C3A $mol:. @atom:C1 0.0 0.412 0.577 0.903 - $atom:C4A $mol:. @atom:C1 0.0 0.415 0.606 0.559 - $atom:C1B $mol:. @atom:C1 0.0 0.938 0.611 1.512 - $atom:C2B $mol:. @atom:C1 0.0 0.919 0.457 1.196 - $atom:C3B $mol:. @atom:C1 0.0 0.924 0.591 0.907 - $atom:C4B $mol:. @atom:C1 0.0 0.927 0.557 0.559 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -POPC.move(-6.3775,-5.53333,-3.24) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt deleted file mode 100644 index 4781cbf04a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -POPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.641 0.577 2.464 - $atom:PO4 $mol:. @atom:Qa -1.0 0.418 0.543 2.154 - $atom:GL1 $mol:. @atom:Na 0.0 0.500 0.593 1.818 - $atom:GL2 $mol:. @atom:Na 0.0 0.804 0.535 1.822 - $atom:C1A $mol:. @atom:C1 0.0 0.377 0.595 1.479 - $atom:D2A $mol:. @atom:C3 0.0 0.495 0.498 1.182 - $atom:C3A $mol:. @atom:C1 0.0 0.418 0.660 0.899 - $atom:C4A $mol:. @atom:C1 0.0 0.448 0.518 0.542 - $atom:C1B $mol:. @atom:C1 0.0 0.925 0.442 1.498 - $atom:C2B $mol:. @atom:C1 0.0 0.985 0.564 1.204 - $atom:C3B $mol:. @atom:C1 0.0 0.907 0.473 0.900 - $atom:C4B $mol:. @atom:C1 0.0 0.968 0.530 0.537 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPE.scale(10) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt deleted file mode 100644 index a6f47af165..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -POPG inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:GL0 $mol:. @atom:P4 0.0 0.601 0.560 2.480 - $atom:PO4 $mol:. @atom:Qa -1.0 0.501 0.608 2.161 - $atom:GL1 $mol:. @atom:Na 0.0 0.534 0.516 1.827 - $atom:GL2 $mol:. @atom:Na 0.0 0.813 0.629 1.783 - $atom:C1A $mol:. @atom:C1 0.0 0.381 0.522 1.477 - $atom:D2A $mol:. @atom:C3 0.0 0.502 0.645 1.187 - $atom:C3A $mol:. @atom:C1 0.0 0.442 0.489 0.901 - $atom:C4A $mol:. @atom:C1 0.0 0.397 0.635 0.555 - $atom:C1B $mol:. @atom:C1 0.0 0.948 0.614 1.482 - $atom:C2B $mol:. @atom:C1 0.0 0.968 0.454 1.207 - $atom:C3B $mol:. @atom:C1 0.0 0.958 0.520 0.898 - $atom:C4B $mol:. @atom:C1 0.0 0.896 0.515 0.542 - } - - write('Data Bond List') { - $bond:b1 $atom:GL0 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPG.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -POPG.move(-6.6175,-5.58917,-3.07) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt deleted file mode 100644 index 158f19db80..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -POPS inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CNO $mol:. @atom:P5 0.0 0.612 0.590 2.506 - $atom:PO4 $mol:. @atom:Qa -1.0 0.497 0.582 2.177 - $atom:GL1 $mol:. @atom:Na 0.0 0.517 0.589 1.823 - $atom:GL2 $mol:. @atom:Na 0.0 0.843 0.573 1.782 - $atom:C1A $mol:. @atom:C1 0.0 0.383 0.633 1.484 - $atom:D2A $mol:. @atom:C3 0.0 0.419 0.429 1.206 - $atom:C3A $mol:. @atom:C1 0.0 0.440 0.530 0.892 - $atom:C4A $mol:. @atom:C1 0.0 0.441 0.611 0.527 - $atom:C1B $mol:. @atom:C1 0.0 0.937 0.511 1.490 - $atom:C2B $mol:. @atom:C1 0.0 0.917 0.474 1.186 - $atom:C3B $mol:. @atom:C1 0.0 0.938 0.627 0.897 - $atom:C4B $mol:. @atom:C1 0.0 0.947 0.502 0.530 - } - - write('Data Bond List') { - $bond:b1 $atom:CNO $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPS.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -POPS.move(-6.57583,-5.5425,-2.92) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt deleted file mode 100644 index 09a5ff8781..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt +++ /dev/null @@ -1,41 +0,0 @@ -import "martini.lt" - -PPCS inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:CNO $mol:. @atom:P5 0.0 0.000000 0.000000 4.000000 - $atom:CN1 $mol:. @atom:P1 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:D1B $mol:. @atom:C3 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:CNO - $bond:b3 $atom:CNO $atom:CN1 - $bond:b4 $atom:CNO $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:CN1 $atom:D1B - $bond:b11 $atom:D1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -PPCS.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -PPCS.move(-0,-0.391667,2.35).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt deleted file mode 100644 index c498fbe4d5..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt +++ /dev/null @@ -1,74 +0,0 @@ -This directory contains many .LT files molecules -which have been parameterized with the MARTINI force field -and converted into moltemplate format. - -------- CITE ----------------------------- -NOTE: We extracted the parameters in the MARTINI force field from the files -distributed with the "EMC" tool. If you use these .lt files, please also cite: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. ---------------------------------------------- -THESE FILES HAVE NOT BEEN CAREFULLY TESTED. PLEASE REPORT BROKEN EXAMPLES TO: -jewett.aij -at- gmail.com, or report issues at github.com/jewettaij/moltemplate ---------------------------------------------- -PLEASE SHARE ANY NEW EXAMPLES YOU CREATE WITH THE COMMUNITY, either by emailing: -jewett.aij -at- gmail.com, or a pull request at github.com/jewettaij/moltemplate ---------------------------------------------- - -How to use these files: - -Look at the "DOPC_bilayer_preformed" example. -In particular, look at the "moltemplate_files/system.lt" file. - -This example contains only one kind of lipid, but you can create a mixture -by replacing the "lipids = new DPPC" command with a command like: -lipids = new random([DPPC, DSPC], [195,195], 1234) - ------ comments ----- - -Several of the examples in the "MARTINI_examples" directory are limited to -only one kind of lipid. In these examples, the force field parameters were -hard coded inside the definition of the lipid molecule -(specifically, the DPPC.lt file). -This makes the examples slightly easier to read and understand because -everything is contained in the same file, but not useful for general use. - -This directory, on the other hand, contains more general .LT files useful -for building multi-component membranes with multiple types of lipids and -sterols. Because most of these molecules share many of the the same atom -types and force field parameters, all of this information has been saved -in a separate file, "martini.lt", which is located in the -"moltemplate/force_fields" subdirectory (distributed with moltemplate). - -The conversion to MOLTEMPLATE (.LT) format was done by -David Stelter and Saeed Momeni Bashusqeh, converting the -EMC files distributed by Pieter J. in 't Veld. - ---- Generalizing to other Lipids --- - -More Lipids and Sterols can be downloaded at: -http://cgmartini.nl/index.php/force-field-parameters/lipids -(http://cgmartini.nl) -in gromacs .itp and .GRO formats and converted into moltemplate format. - -For inspiration how this should be done, download the DPPC molecule files from -http://cgmartini.nl/index.php/force-field-parameters/lipids2/351-lipid.html?dir=PC&lipid=DOPC -and compare these files with the DOPC.lt file in this directory. - -We copied the coordinates from the DOPC.gro file into the DOPC.lt file, -and (attempted to) make sure that the atom types matched the atom types -in the "martini.lt" file (which should also match the names in the .ITP files). - ---- Generalizing to other kinds of molecules (eg. amino acids --- - -The "martini.lt" file currently only contains the definitions of atoms -used to simulate lipids and sterols. -To simulate other molecules such as proteins using the MARTINI force field, -you will need to create a more comprehensive "martini.lt" file which includes -these new particle types. One way to do that is to download the .PRM files -(EMC format) for the molecule types you are interested in, and include them -in the list of .PRM files when you run the "emcprm2lt.py" conversion script. - -For more details how this can be done, go to the "force_field" subdirectory -and look for the "martini.lt" file. Additional .PRM files are located in -the "martini" subdirectory in that folder. - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt deleted file mode 100644 index 6513d83413..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt +++ /dev/null @@ -1,10 +0,0 @@ -import "martini.lt" - -#water molecules in MARTINI contain only one particle - -MW inherits MARTINI { - #AtomID MolID AtomType Charge x y z - write("Data Atoms") { - $atom $mol @atom:P4 0 0 0 0 - } -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt deleted file mode 100644 index f9a4fe3f68..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt +++ /dev/null @@ -1,15 +0,0 @@ - -This example of the formation of a coarse-grained DPPC lipid-bilayer uses the -Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh. -In this example, the initial coordinates are generated by PACKMOL. -If you prefer, there is also an example of a Martini DPPC bilayer -which has been preassembled using moltemplate commands. -(That example does not require PACKMOL.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh deleted file mode 100755 index 905a9f7b0e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -------- PREREQUISITES: -------- -# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.npt # simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh deleted file mode 100755 index 964f151f4e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ - -# Create the coordinates of the atoms using PACKMOL -cd packmol_files - - packmol < mix_lipids+water.inp - mv -f system.xyz ../moltemplate_files/ - -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt deleted file mode 100644 index e8ad744015..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg 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select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg deleted file mode 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png deleted file mode 100644 index efd7022e7f9f416e9fdfb87d4ecabe7d9dd8d1df..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10217 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}*8)i*tF8E{eM= zly^VOUNrL4hTK1g?G?nDb02>`KhY!OWXtkp3m#>Ku06DE*mP<-~`reTG@bHZA6U=M@YvpFWEsRjFUvuc@ z4bvTZVq#wyPcLQHk_QER+kS~G2!da1wK@0u_@N*0##lu6Xr!_NABm? z_WgW}NM!V7>7$FR+&zu?GuCx-8nc_6k741z{Y^e}>#a|#Q!}Oe53`G=K772RbYo}V z*D(@okYuB!Pxv5jLLr>1`$P0}w*R5MN<@SDAan-ReRelkBGhc z+QNe4`v=E^$`$q1NioyY?1T>9ne%Qj!>US#hzN^Cjp^0?pllqyY}ujE$v4w&ud%e{ zRLAUYdzxC>x2s-$Vn^E|MysEK{fpy{KUfeJkevMQ|HioMYa>rPEp2LMUOTrbG}z!g z^M}nBtlpg{TR*F3`_z+7cH@BA<; z$O9D+it1^(x;e-66rY?;^S-LGsr|9S^vkYYPgAD~G}(o3dz-$H(L-fRfsyKjD}F(C zSF`G#MgBhI9`NUdP|c;*m729@ZmyZ;KhHfo!0Ci!^CED-a=e_{%3A*>&}Cwk>{+!- znYj<-?T$P?p7>OG;)T9gHVM^5!98mkuDs3)uZ>`qfAg^Ua`*A92Tva^4SJ=cXnrXZ zoD4ZC1w$vVIpB47lHcLdhZYg>>LP03m= z$E_}zHFMS_FHf_OO_3tqI&(M_|1!G@g0hCdC2eWx8M8k>w#tomop{i3>t3Ux4wd>7 z<+FWzP5ASwTh6R(?)`Og&nneRe~$55@O8O<&GlHyFe?(I`$?*S@#4_n01-(E2b*{N z-4S9+f>&NgeZKPA$}wnV2IrN$U8+{?Z(2)qmhLh(ZSCca*}ZJ{o*?~`S2)a5ITfF? zbV1_li3H1Ag&vJZ78=u|qkbLsS>e3NUE}8->%Qinm2)F}mS5d<@Qg8}0?=yee0|I= zJHw+}-f#ogRi}e3{F~Ko*FB%8I{Ep_j1yNxE@jS@6_gKAs}XSGa0NNCMWD!L+VqVZ z7#z~&k`4by%TDE&asTGAwBYS5Kb=`S{2+~P%Wfb4!=;VO7kQYh@{6o^)qPd2;@Z`@JwqTE=re!KIZm6tP1ix#{A zSKVR0j!S%I%{p{TYF%ve>!d`-T&JC%9XS-wGs6N)WzAZ}`Nwa~x_`Jk*>ra~C>AFu ze1E_CMB#V6XU`v27Q~)8%b4)cg+o!l@jv^i3$ "HR" or "PR" - } - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 - - write_once("Data Dihedrals By Type") { - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA - @dihedral:RCCR @atom:*R @atom:CA @atom:CA @atom:*R #"*R" <--> "HR" or "PR" - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) - # - # The corresponding command is: - # - # angle_coeff angleType k theta0 - - write_once("In Settings") { - angle_coeff @angle:Backbone 30.00 114 - angle_coeff @angle:Sidechain 30.00 123 - } - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) - # - # The corresponding command is - # dihedral_coeff dihedralType K n d w (ignore "w") - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 - } # write_once("In Settings") - - -} # HPForceField - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt deleted file mode 100644 index 8a2bf4de8a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt +++ /dev/null @@ -1,22 +0,0 @@ -# Define the "H" monomer type ("H" <--> "hydrophobic") - -import "forcefield.lt" # defines "HPForceField" - -H inherits HPForceField { - - # atom-id(name) mol-id atom-type charge x y z - write("Data Atoms") { - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:HR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:cr $atom:ca $atom:r - } - -} - - -# Note: The "..." in "$mol:..." tells moltemplate that this molecule may -# be a part of a larger molecule, and (if so) to use the larger -# molecule's id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt deleted file mode 100644 index 2e89e31f83..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt +++ /dev/null @@ -1,22 +0,0 @@ -# Define the "P" monomer type ("P" <--> "polar") - -import "forcefield.lt" # defines "HPForceField" - -P inherits HPForceField { - - # atom-id(name) mol-id atom-type charge x y z - write("Data Atoms") { - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:PR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:cr $atom:ca $atom:r - } - -} - - -# Note: The "..." in "$mol:..." tells moltemplate that this molecule may -# be a part of a larger molecule, and (if so) to use the larger -# molecule's id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt deleted file mode 100644 index 0b07e14719..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,64 +0,0 @@ -import "monomer_H.lt" # defines the "H" molecular subunit -import "monomer_P.lt" # defines the "P" molecular subunit - - - -Polymer { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in H and P must use "$mol:..." notation.) - - # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter - # because in the forcefield.lt file, the "..." in "$mol:..." preferentially - # looks for a counter of that type in a parent molecule or earlier ancestor. - - - # A polymer of alternating "H" and "P" monomers: - - mon1 = new P - mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new H.rot( 0.0, 1,0,0).move(6.4,0,0) - mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0) - mon5 = new H.rot( 0.0, 1,0,0).move(12.8,0,0) - mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0) - mon7 = new P.rot( 0.0, 1,0,0).move(19.2,0,0) - mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0) - mon9 = new P.rot( 0.0, 1,0,0).move(25.6,0,0) - mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0) - mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0) - mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0) - mon13 = new P.rot( 0.0, 1,0,0).move(38.4,0,0) - mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0) - - - # Now, link the monomers together this way: - write("Data Bond List") { - $bond:backbone1 $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 $atom:mon6/ca $atom:mon7/ca - $bond:backbone7 $atom:mon7/ca $atom:mon8/ca - $bond:backbone8 $atom:mon8/ca $atom:mon9/ca - $bond:backbone9 $atom:mon9/ca $atom:mon10/ca - $bond:backbone10 $atom:mon10/ca $atom:mon11/ca - $bond:backbone11 $atom:mon11/ca $atom:mon12/ca - $bond:backbone12 $atom:mon12/ca $atom:mon13/ca - $bond:backbone13 $atom:mon13/ca $atom:mon14/ca - } - - - # Use "Data Bonds" instead if you prefer to assign the bond types manually: - # write("Data Bonds") { - # $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - # $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - # : : : : - # } - -} # Polymer - - - -# Angle, dihedral and improper interactions between monomers will be generated -# automatically according to the instructions in the "forcefield.lt" file. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt deleted file mode 100644 index e3d8317aa0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "polymer.lt" - - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 180.0 xlo xhi - 0 180.0 ylo yhi - 0 180.0 zlo zhi -} - - -# Create 27 polymers (=3x3x3) in a rectangular grid - -polymers = new Polymer [3].move(60.0, 0, 0) - [3].move(0, 60.0, 0) - [3].move(0, 0, 60.0) - - - - - - - - -# ----- everything below is optional: ----- -# Shift some of the polymers in the Z direction by a distance of 20.0 - -polymers[1][*][*].move(0,0,20) - -# We applied this move command to all the -# polymers in the middle slab (with constant X). -# More examples of applying the "move" command: - -polymers[*][1][*].move(20,0,0) -polymers[*][*][1].move(0,20,0) - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt deleted file mode 100644 index e9fdbf41fd..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt +++ /dev/null @@ -1,32 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 2.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 300.0 300.0 5000.0 48279 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data - -run 40000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt deleted file mode 100644 index eca0a1b7f4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt +++ /dev/null @@ -1,17 +0,0 @@ - -This directory contains an example of a couarse-grained (vaguely protein-like) -heteropolymer consisting of 14 residues, each of which has 2 atoms -(one backbone atom, one residue atom.) - -There are two types of residues, H and P. -The R-atom for the H residue are attracted to eachother. -All other atoms are repulsive. - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh deleted file mode 100755 index 8bf8e27648..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt deleted file mode 100644 index 518df2c20a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt +++ /dev/null @@ -1,86 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.15 -0.05} - pbc box -shiftcenterrel {-0.05 -0.15 -0.05} -width 1.6 -style tubes - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg deleted file mode 100644 index 35af99387ec987f274dc91c837cd4a6fb23a21ee..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 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a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh +++ /dev/null @@ -1,6 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data. - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt deleted file mode 100644 index 3d9fdab320..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt +++ /dev/null @@ -1,19 +0,0 @@ -# In this example, we construct a large molecule ("Polymer") -# from multiple smaller molecular subunits ("Monomer"). -# The "Monomer" molecule contains two atoms (type "CA", and "R") -# -# "Monomer" -# -# @R -# | -# @CA -# -# Eventually, we will connect multiple "Monomer" molecular subunits -# together to form a polymer, as shown below: -# -# @R @R -# | | -# _@CA_ _@CA_ -# ... -.@CA-' `-@CA-' ` ... -# | | -# @R @R diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt deleted file mode 100644 index 8dfdf98a41..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt +++ /dev/null @@ -1,110 +0,0 @@ - -# Define a "ForceField" object. -# A force field in moltemplate is any object containing mostly pair_coeff, -# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", -# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") -# information. Later on when we define molecule objects, we can access all -# of the atom types and force field parameters here using "inherits ForceField". -# (See "monomer.lt" for example.) - - -ForceField { - - - # LAMMPS supports a large number of "styles" (ie. equations for calculating - # forces between particles). At some point, we must eventually select the - # formulas we want to use. This can be done anywhere, but we might as - # well specify that now. Later on we will specify the parameters - # which go into these equations. - - write_once("In Init") { - # -- Styles used in "ForceField" -- - # -- (Changing these styles will change the formulas above) -- - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style charmm - pair_style lj/cut 11.0 - } - - - # There are 2 atom types: "CA" and "R" - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # ---- 2-body (non-bonded) interactions: ---- - # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) - # (for details see http://lammps.sandia.gov/doc/pair_lj.html) - # atom-type atom-type epsilon sigma - - write_once("In Settings") { - # Pairwise (non-bonded) interactions: - # atomType1 atomType2 epsilon sigma - pair_coeff @atom:CA @atom:CA 0.10 2.0 - pair_coeff @atom:R @atom:R 0.50 3.6 - # (Interactions between different atoms are determined by mixing rules.) - } - - # ---- 2-body (bonded) interactions: ---- - # - # Ubond(r) = k*(r-r0)^2 - # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) - # - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:Sidechain 15.0 3.4 - bond_coeff @bond:Backbone 15.0 3.7 - } - - # ---- 3-body angle (hinge) interactions: ---- - - # Rules for determining 3-body (angle) interactions by atom & bond type: - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - } - - # Force-field parameters for 3-body (angle) interactions: - # - # Uangle(theta) = k*(theta-theta0)^2 - # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) - # - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:Backbone 30.00 114 - angle_coeff @angle:Sidechain 30.00 132 - } - - # ---- 4-body dihedral interactions ---- - - # 4-body interactions in this example are listed by atomType - # Rules for determining 4-body (dihedral) interactions by atom & bond type: - write_once("Data Dihedrals By Type") { - # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* - } - - # The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) - # - # The corresponding command is - # dihedral_coeff dihedralType K n d w(ignored) - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 - } - -} # "ForceField" - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt deleted file mode 100644 index 286eb12ff4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "forcefield.lt" # contains force-field parameters - -Monomer inherits ForceField { - - write("Data Atoms") { - # atomId molId atomType charge x y z - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 - } - write("Data Bonds") { - # bond-id bond-type atom-id1 atom-id2 - $bond:cr @bond:Sidechain $atom:ca $atom:r - } -} - - - -# NOTE: The "..." in "$mol:..." tells moltemplate that this molecule is part -# of a larger molecule, and to use the larger parent object's -# molecule id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt deleted file mode 100644 index 5ca8eb03e9..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,27 +0,0 @@ -import "monomer.lt" # <-- defines "Monomer" and "ForceField" - -Polymer inherits ForceField { - - # The next line is optional - create_var {$mol} # force all monomers to share the same molecule-ID - - # Now create some monomers - - mon1 = new Monomer - mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new Monomer.move(6.4,0,0) - mon4 = new Monomer.rot(180.0, 1,0,0).move(9.6,0,0) - mon5 = new Monomer.move(12.8,0,0) - mon6 = new Monomer.rot(180.0, 1,0,0).move(16.0,0,0) - mon7 = new Monomer.move(19.2,0,0) - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca - } -} diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt deleted file mode 100644 index 480f8c0216..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -import "polymer.lt" - - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 90.0 xlo xhi - 0 90.0 ylo yhi - 0 90.0 zlo zhi -} - -# Create 27 polymers in a rectangular grid - -polymers = new Polymer [3].move(0, 0, 30.0) - [3].move(0, 30.0, 0) - [3].move(30.0, 0, 0) - - - -# ------------ Optional: ------------ -# Now (for fun) shift some of the polymers -# in the x direction by a distance of 20.0 -# Suppose we want to move the middle slice -# (which has constant Z). We do that this way: -# polymers[1][*][*].move(20,0,0) -# more examples: -# polymers[*][1][*].move(0,0,20) -# polymers[*][*][1].move(0,20,0) - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt deleted file mode 100644 index e9fdbf41fd..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt +++ /dev/null @@ -1,32 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 2.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 300.0 300.0 5000.0 48279 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data - -run 40000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt deleted file mode 100644 index 01f2353d2f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt +++ /dev/null @@ -1,14 +0,0 @@ - -This example demonstrates how to build a simple system -containing mobile and immobile atoms using moltemplate. -An immobile tube is constructed of Lennard Jones particles (see "system.lt") -interacting with a fluid composed of (similar sized) Lennard Jones particles. - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh deleted file mode 100755 index cb2307f525..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh +++ /dev/null @@ -1,23 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -# (But for a system of this small size, it should not be necessary.) -#mpirun -np 4 lmp_mpi -i run.in.nvt -#or -#mpirun -np 4 lmp_mpi -i run.in.npt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt deleted file mode 100644 index 3bb7f5ff47..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 -0.5 -0.5} - pbc box -shiftcenterrel {0.0 -0.5 -0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg deleted file mode 100644 index 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za5i1|JEconWp(&rX8t*%f46Vjzcu%n+y30!kM^DRh~6vpZtwQk&0GJj%}qbMEw`K7 lo?*xLduBCHzP$O*?!+NwelA|}CIbTlgQu&X%Q~loCIH=Olwbe= diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt deleted file mode 100644 index ebf5eeaf0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt +++ /dev/null @@ -1,21 +0,0 @@ -# The two files "wall_particle.lt" and "solvent_particle.lt" -# define two very simple molecules containing one atom each. -# Both atoms have the same size (the have the same LJ sigma parameter). - -SolventParticle { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:s $mol:. @atom:s 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:s 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:s @atom:s 0.60 3.0 7.5 #<--attractive - group groupS type @atom:s #(Atoms of this type belong to the "S" group) - } - -} - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt deleted file mode 100644 index c68d8a650e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt +++ /dev/null @@ -1,53 +0,0 @@ -import "wall_particle.lt" - -# Create an immobile "wall" out of "WallParticle"s -# arranged in the shape of a tube with radius 9.6 - -tube = new WallParticle.move(0,9.6,0) [20].rot(18,3.0,0,0) - [20].move(3.0,0,0) - - -# Add some "SolventParticle"s to the center of the tube: - -import "solvent_particle.lt" -solvent = new SolventParticle [20].move(3.0,0,0) - [3].move(0,3.0,0) - [3].move(0,0,3.0) - -# These "solvent" particles currently occupy a rectangular region from -# 0 to 6.0 in the y and z directions. Center them all using .move(): - -solvent[*][*][*].move(0,-3.0,-3.0) - - -# Define the periodic boundary conditions for our system - -write_once("Data Boundary") { - 0.0 60.0 xlo xhi - -20.0 20.0 ylo yhi - -20.0 20.0 zlo zhi -} - - - - -# LAMMPS supports a large number of force-field styles. We must select -# which ones we need. This information belongs in the "In Init" section (and -# (you can specify it anywhere in your LT files, multiple times if you like). -# If different molecules use different force-field styles, you can use hybrid -# styles. (In this example the molecules share the same pair_style.) - -write_once("In Init") { - units real - atom_style full - pair_style lj/cut 9.0 - # If you have charged molecules immersed in a salty implicit - # solvent, you might try something like this this instead: - # pair_style lj/cut/coul/debye 0.1 9.0 - pair_modify mix arithmetic - dielectric 80.0 - special_bonds lj 0.0 0.0 0.0 -} - - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt deleted file mode 100644 index 434a318655..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt +++ /dev/null @@ -1,21 +0,0 @@ -# The two files "wall_particle.lt" and "solvent_particle.lt" -# define two very simple molecules containing one atom each. -# Both atoms have the same size (the have the same LJ sigma parameter). - -WallParticle { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:w $mol:. @atom:w 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:w 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:w @atom:w 0.05 3.0 7.5 #<--repulsive (approximately) - group groupW type @atom:w #(Atoms of this type belong to the "W" group) - } - -} - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt deleted file mode 100644 index 16fdffb05a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt +++ /dev/null @@ -1,53 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details) - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: The "groupW" group was defined in the file "system.in.settings") -neigh_modify exclude group groupW groupW - -# -- Run Section -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - - -# Optional: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms. (Note: This is not optional under NPT conditions.) -neigh_modify exclude group groupW groupW - -# Only the groupW atoms are immobile. -group mobile subtract all groupW - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp - -# Integrate the equations of motion: -fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 -fix_modify fMoveStuff temp tempMobile - - -run 100000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt deleted file mode 100644 index 8c6ca7947f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt +++ /dev/null @@ -1,19 +0,0 @@ -This is an example of how to build a polymer out of randomly-chosen monomers. -In this case, monomers will be chosen at random from two types -(denoted "2bead" and "3bead", although you can have as many types as you like). -You can also constrain the end-caps to be a particular type (eg "3bead"). - -The properties of the bonds connecting monomers (ie length, rigidity) will -be automatically determined, depending on the type of monomers at that location -in the polymer. The same is true for the 3-body angle, and 4-body dihedral -interactions. - - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh deleted file mode 100755 index 9343d763f7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh +++ /dev/null @@ -1,14 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg deleted file mode 100644 index f67da797f1f677383bad0885cc112812ddcbc182..0000000000000000000000000000000000000000 GIT binary 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Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg deleted file mode 100644 index 5529fc74b9006e8f3e1e896a64f671c2ff902f40..0000000000000000000000000000000000000000 GIT binary patch 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be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) - - - # Run moltemplate - - moltemplate.sh system.lt -a "@bond:stage1 1" \ - -a "@bond:stage2 2" \ - -a "@atom:Monomer/A 1" - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - # - # We used the "-a" command to set the variable @bond:condensin to "2" - # because we will refer to it later in the "run.in" LAMMPS input script. - # (Of coarse, LAMMPS knows nothing about moltemplate variables, - # so in that file we refer to it as dihedral type "1") - - mv -f system.in* system.data ../ - - # We also need the table of bond forces used during "stage 2". - # (Like the system.data and the various input scripts, this file is needed by - # LAMMPS, so we need to copy it to the directory where we will run the sim.) - cp -f table_bonds_stage2.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - - # Optional: - # Remove the "system.lt" file created by "generate_system_lt.py" - #rm -f system.lt - -cd ../ - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt deleted file mode 100644 index 31abe1e1ec..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt +++ /dev/null @@ -1,131 +0,0 @@ -NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED - TO EACH ATOM. (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.) - -HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM. -IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER. YOU MUST DELETE THOSE -BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY -OUT THE COMMANDS BELOW. (...And backup your "system.data" file. You'll need -all the bonds when you run the simulations.) - --------------- COLORS --------------- -In order to show how the polymer is distributed along the length of the -cylinder, I recommend to select the -Graphics->Graphical Representations -menu option, and select "Index" from the "Coloring Method" pull-down menu. - -After doing this, you can switch from a red-white-blue scheme, to a -rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option -and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory. -------------------------------------------- - -First, if you have not done so, download and install VMD: - -http://www.ks.uiuc.edu/Research/vmd/ -http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD - - - ------- To view a lammps trajectory in VMD -------- - -The system coordinates are initialy stored in a LAMMPS' ".data" file. -(If that file was built with moltemplate, it will be named "system.data".) - -The first step is to view that file. -Then you should create a ".psf" file -(The .psf file is necessary after you run the simulation - for viewing trajectories.) - -1) Build a PSF file for use in viewing with VMD - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -You will see a snapshot of the system on the screen. -(presumably the initial conformation at t=0) - -2) - -Later once you have run a simulation, -to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file - (It usually has names like "traj.lammpstrj". It depends on how you saved it.) - If necessary, for "file type" select: "LAMMPS Trajectory". - (However VMD should recognize the file type by the file extension.) - Load it. - - - - - -##################### PERIODIC BOUNDARY CONDITIONS ##################### - If you are only simulating a single molecule and you are not - using periodic boundary conditions, then ignore everything below. -######################################################################## - - ---- A note on trajectory format: ----- -If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with -a ".lammpstrj" extension), then it's a good idea when you run the simulation -to tell LAMMPS you want to store the information needed for showing periodic -boundary conditions. (Even if you are not using periodic boundaries. -It never hurts to include a tiny bit of extra information.) To do that, -I've been using this command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz - -(Also: it's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. I think this is needed -to wrap atom coordinates visually without breaking molecules in half. Again -you don't need to worry about this if you are not using periodic boundaries.) - - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} - pbc box -shiftcenterrel {-0.5 -0.5 -0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are 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zNA<35`1$d4HRJW?eIFu?51fwa=GowV+5Y5%Z`X@FBl_L<%6O)3IF*s=Gwa~{rY+Se zotgi_duIfv3a&Y>aBg44l0N}!Jf%HZ%6W3i>I%D7i)zr42ZPZ9=Bsb za)s38qG>?&lE6*}&#OUPh!x(ke1Pb5SA&we~AETU0llDGTg z^Nv+n7j_(KTCOP^rvOwTf5E&mVtsk8n3_ai>ORn8FWu0S$xgBt!$CUEwnY{Z+sLA z?cQU5z4qgR8~Z*;6!zI9DH`aAs=KcHds$4^|8;+LWk~Fq2IG6|GoeJCII1Rwh{mU diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl deleted file mode 100644 index 7434eca99e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl +++ /dev/null @@ -1,87 +0,0 @@ - -proc lerpcolor { col1 col2 alpha } { - set dc [vecsub $col2 $col1] - set nc [vecadd $col1 [vecscale $dc $alpha]] - return $nc -} - -proc coltogs { col } { - foreach {r g b} $col {} - set gray [expr ($r + $g + $b) / 3.0] - return [list $gray $gray $gray] -} - -proc jet_tricolor_scale {} { - display update off - set mincolorid [expr [colorinfo num] - 1] - set maxcolorid [expr [colorinfo max] - 1] - set colrange [expr $maxcolorid - $mincolorid] - set colhalf [expr $colrange / 2] - for {set i $mincolorid} {$i < $maxcolorid} {incr i} { - set colpcnt [expr ($i - $mincolorid) / double($colrange)] - - # The following color definitions for "jet" sort-of came from: - #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale - # but it was missing "green", so I inserted a green somewhere in the middle. - - # darkblue/violet 0.0 - set color0 { 0.08 0.0 0.77 } - - # blue 0.19 - set color1 { 0.0 0.0 1.0 } - - # cyan 0.34 - set color2 { 0.0 1.0 1.0 } - - # turquoise 0.4001 - set color3 { 0.0 1.0 0.78 } - - # green 0.445 - set color4 { 0.0 1.0 0.0 } - - # chartreuse 0.535 - set color5 { 0.875 1.0 0.0 } - - # yellow 0.69 - set color6 { 1.0 1.0 0.0 } - - # orange 0.73 - set color7 { 1.0 0.25 0.0 } - - # red 0.755 - set color8 { 1.0 0.0 0.0 } - - # darkred 1.0 - set color9 { 0.93 0.0 0.0 } - - if { $colpcnt < 0.19 } { - set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.19-0.0)]] - } elseif { $colpcnt < 0.34 } { - set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.19)/(0.34-0.19)]] - } elseif { $colpcnt < 0.4001 } { - set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.34)/(0.4001-0.34)]] - } elseif { $colpcnt < 0.445 } { - set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.4001)/(0.445-0.4001)]] - } elseif { $colpcnt < 0.535 } { - set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.445)/(0.535-0.445)]] - } elseif { $colpcnt < 0.69 } { - set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.535)/(0.69-0.535)]] - } elseif { $colpcnt < 0.73} { - set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.69)/(0.73-0.69)]] - } elseif { $colpcnt < 0.755} { - set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.73)/(0.755-0.73)]] - } else { - set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.755)/(1.0-0.755)]] - } - - # set nc [coltogs $nc] - foreach {r g b} $nc {} - puts "index: $i $r $g $b -- $colpcnt" - display update ui - color change rgb $i $r $g $b - } - display update on -} - -jet_tricolor_scale - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh deleted file mode 100755 index 829b4c6be0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh +++ /dev/null @@ -1,19 +0,0 @@ - # First, rescale and interpolate the positions - # where the monomers will be located. (This step is not needed - # if the coords_orig.raw file already has correct coordinates.) - # The first argument, 32768 is the number of atoms in the desired file. - # The second argument, 1.6198059 = 4.25^(1/3), tells interpolate_coords.py - # to multiply all the coordinates (scale them up) by 1.6198059. - - ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw - - # Then, build the "system.lt" file - - ./generate_system_lt.py 32768 51 < coords.raw > system.lt - - # 32768 is the number of monomers in the polymer - # (which may be different from the number of coordinates - # in the "coords_orig.raw" file) This number will vary - # depending on how long you want the polymer to be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt deleted file mode 100644 index f2cd91c0b4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt +++ /dev/null @@ -1,57 +0,0 @@ ----- Andrew's comments ---- - -The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. - -For the 10nm model, - n=128000, - L=200, - U(alpha)=5*(1 - cos(alpha)) - bond_length=1.0 (=10nm) - sigma=1.0 (particle radius = 10nm) - -30nm-fiber model details: -"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." - -I interpret this to mean that, for the 30nm model, - n=128000/4.25~=30117 - L=200/4.25~=47 - U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) -To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198. But I suspect that the bond-lengths between monomers should be fixed at 1.0. If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm). (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25) - bond_length=1.0 (10nm again) - sigma=2.061552 (Yes, this is less than 3.0<-->30nm. See below.) - - - - ---- Excerpts from the Supplemental section of Naumova et al Science 2013 --- - -From p. 18 of the supplemental materials section of Naumova et al Science 2013. - - (This section was probably written by Maxim Imakaev.) - - In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string†polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes. - For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes. - - We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo. - -Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20). - - 1. Polymer simulations - - To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise. Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds. All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius. - - To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature. The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential. - - Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red. - - SECTIONS 2-5 SKIPPED - -6. Two-stage process: linear compaction - axial compression - -To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first -300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction. - -Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process. - -To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map. - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh deleted file mode 100755 index aed66719f0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh +++ /dev/null @@ -1,8 +0,0 @@ - - -for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done - -echo 61 3.0 0 -5 - -for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt deleted file mode 100644 index f8dfea089b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt +++ /dev/null @@ -1,47 +0,0 @@ -# This file contains the definition of a molecule named "CondensinMonomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple CondensinMonomers can be connected together to build a molecule. - - - -CondensinMonomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # CondensinMonomer diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw deleted file mode 100644 index 9137c70616..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw +++ /dev/null @@ -1,32768 +0,0 @@ --25.8563 0.5868639 -10.5686 --26.7104 0.5123159 -10.988 --26.6472 -0.3489721 -10.3989 --27.477 0.09032793 -9.96323 --27.5656 0.5432849 -9.07679 --26.9532 1.30193 -9.02479 --27.7767 1.68179 -8.50491 --28.3972 2.40457 -8.91213 --28.6132 3.17136 -9.43966 --29.5915 2.93084 -9.73989 --29.9486 2.90331 -8.78678 --29.5668 3.82558 -8.58056 --29.4603 4.69627 -9.07626 --29.3895 5.66981 -9.03451 --30.1683 5.95262 -9.57885 --29.7252 6.82771 -9.62399 --29.3815 6.72967 -10.6049 --29.3359 7.11535 -11.5251 --28.6608 7.01853 -12.2411 --29.4269 7.23933 -12.8807 --28.8974 7.95352 -13.1355 --28.0615 8.41522 -13.369 --28.0899 7.83209 -14.2049 --28.9177 7.60378 -14.7609 --28.5783 7.72824 -15.6631 --28.8091 8.6176 -15.7699 --27.8292 8.72143 -15.4435 --27.0719 9.11061 -15.8328 --27.6533 9.78633 -16.3367 --27.7805 10.078 -15.4008 --27.4267 11.0102 -15.2806 --26.759 11.2425 -15.9727 --25.8124 10.7779 -16.0688 --25.9429 9.74176 -16.1052 --25.4567 8.84701 -16.0595 --25.0517 8.38721 -16.808 --24.4227 9.04521 -17.207 --23.8866 9.76185 -17.5133 --24.3909 10.0475 -16.6904 --25.0046 9.89792 -16.0027 --24.2884 10.043 -15.2759 --23.7492 10.8581 -14.9341 --23.4663 10.2023 -14.2305 --22.567 9.78524 -14.4336 --22.3801 10.3667 -13.6503 --22.207 11.2232 -14.0766 --22.1804 11.7239 -14.9411 --21.7644 12.6471 -14.7781 --20.9193 12.8327 -14.2212 --20.6343 13.0464 -15.1856 --20.0922 13.5451 -14.5286 --19.2983 13.914 -15.0082 --19.4023 13.0675 -15.5298 --18.5232 13.3107 -15.1504 --18.7586 12.7611 -14.334 --18.131 13.2514 -13.8647 --17.6729 12.5626 -13.1865 --16.7235 12.2766 -12.9417 --16.4151 12.9808 -12.2597 --16.515 12.6115 -11.3464 --17.2797 13.2961 -11.2699 --18.0935 13.8348 -11.2771 --19.1087 14.0856 -11.266 --20.0859 13.9469 -11.2803 --20.6702 13.1886 -11.171 --21.1132 13.6779 -10.4824 --20.7554 14.0923 -9.66475 --20.0092 13.3717 -9.46904 --20.2154 12.4286 -9.67692 --20.3212 12.0637 -10.6268 --20.6477 11.3656 -11.2997 --19.6829 11.205 -11.3344 --19.8476 11.8356 -12.123 --20.6059 11.9227 -12.7203 --19.6468 11.9213 -13.2611 --19.1986 11.5456 -14.0954 --19.4092 11.422 -15.1036 --18.97 10.6398 -15.5632 --19.2307 10.3891 -16.4246 --19.7998 9.63451 -16.5879 --19.0267 9.23752 -17.0947 --18.9718 8.51511 -16.4976 --18.5581 8.14381 -15.6756 --17.8601 8.72615 -16.1132 --16.8864 8.95457 -16.1283 --17.2573 8.65394 -17.0059 --16.8834 8.877 -17.9317 --16.9804 7.93611 -17.8517 --16.3517 7.18904 -18.1058 --15.44 7.46366 -18.4049 --14.6079 8.00931 -18.3901 --13.993 7.99908 -19.2032 --14.6716 7.33714 -19.1401 --15.2908 6.5047 -19.3095 --15.7928 5.64885 -19.0565 --14.9593 5.79763 -18.5547 --14.8818 5.10065 -19.2857 --14.9343 4.63209 -20.1751 --14.819 3.75787 -19.7859 --14.9014 2.77884 -19.7258 --15.8254 2.34137 -19.8546 --16.7518 2.11938 -19.9102 --17.2858 1.38873 -19.6316 --17.6051 2.23194 -19.3101 --17.4759 2.2122 -18.2935 --16.555 1.90863 -17.996 --16.3599 1.18543 -17.2873 --16.6597 0.2817609 -17.0068 --17.4192 -0.1762871 -16.5829 --17.5676 0.3030899 -15.6993 --18.4786 0.2816979 -16.1894 --19.3873 -0.03042487 -15.8965 --19.1305 -0.9198991 -16.3767 --18.8053 -1.89678 -16.5631 --17.8952 -2.29912 -16.367 --17.881 -1.7091 -15.4693 --18.034 -2.7152 -15.2978 --17.6676 -3.55164 -14.8756 --16.7023 -3.52134 -15.1619 --15.9315 -4.17398 -15.1337 --15.0123 -4.0393 -14.7833 --14.3289 -4.18259 -14.1178 --14.8199 -3.5703 -13.5025 --14.0673 -3.45279 -12.9118 --13.8652 -2.4677 -12.6746 --14.7013 -2.51433 -12.1349 --14.7591 -1.57501 -12.6047 --14.3849 -0.7913011 -12.8965 --15.0335 -0.6417921 -12.0814 --15.9264 -1.16147 -11.9717 --15.4966 -1.75734 -11.2786 --16.3186 -1.89513 -10.7004 --17.3447 -1.99074 -10.7706 --16.8078 -2.28381 -11.5947 --17.5234 -2.81286 -12.0644 --18.1535 -2.10741 -11.7565 --19.0461 -2.18436 -11.3109 --18.9286 -1.33458 -11.7392 --18.6673 -1.3773 -12.7462 --18.9847 -2.20517 -13.2055 --19.0146 -1.52805 -13.9914 --19.5602 -1.22894 -14.7766 --19.9174 -0.6614531 -13.9545 --19.3542 0.1054139 -14.1998 --20.0903 0.7562789 -14.2155 --20.2834 1.58939 -14.6348 --19.7527 2.45077 -14.9298 --20.7223 2.72193 -15.1458 --20.74 2.42061 -15.9961 --19.8152 2.19964 -16.3204 --18.971 2.3405 -15.7096 --18.6579 3.23116 -16.186 --17.7978 3.59352 -16.3547 --16.97 4.12994 -16.4791 --16.5011 3.5915 -15.7777 --16.0202 3.89081 -14.8962 --15.6429 3.25724 -14.3553 --14.7397 3.4752 -14.0485 --14.7642 3.81665 -13.1634 --14.4103 3.11518 -12.5644 --14.1883 3.73765 -11.7934 --14.3687 4.55216 -11.3856 --14.3268 4.88789 -12.3038 --15.1957 5.38065 -12.2756 --15.6408 5.01672 -13.0703 --15.754 4.13848 -12.5652 --16.3934 3.81218 -11.8968 --17.3731 3.98553 -11.5679 --17.384 4.61053 -12.3523 --17.0088 4.58629 -13.3268 --16.9114 5.16535 -14.0992 --16.9721 4.49621 -14.7963 --17.4023 3.56368 -14.6457 --18.2437 3.01085 -14.8456 --18.9477 3.16093 -14.2124 --19.6747 3.18298 -13.6077 --19.7802 2.66669 -12.7379 --20.4554 2.80231 -11.9906 --20.4431 2.28754 -11.1622 --21.1143 2.59765 -10.4807 --20.9793 1.72854 -10.0128 --21.0842 1.50483 -11.0246 --20.9463 1.76967 -12.0029 --21.5215 1.65595 -12.8724 --20.7484 1.53806 -13.5953 --21.5147 1.8493 -14.0826 --22.1459 1.33063 -14.7072 --22.9431 1.84812 -14.4744 --22.7432 1.55197 -13.5012 --22.5353 0.9422309 -12.7665 --23.4761 0.6851639 -12.5404 --23.8994 1.26011 -11.8804 --24.8117 1.00207 -12.25 --24.7453 0.6228869 -11.2856 --24.4099 1.46353 -10.7859 --24.2156 1.08345 -9.92118 --23.9937 2.01383 -9.72414 --23.8821 1.55967 -8.80694 --23.1616 1.83299 -8.1557 --22.9368 0.9799999 -7.79402 --22.7938 1.01153 -6.77103 --22.282 1.33482 -6.03303 --21.7229 1.39943 -6.76258 --21.5632 2.28103 -7.17858 --22.1153 2.04263 -7.95071 --21.1521 1.81223 -7.9383 --20.2267 1.89201 -7.51006 --20.4022 2.54211 -8.20325 --20.1076 3.39324 -7.89601 --19.5829 3.63982 -7.07314 --20.4682 4.13108 -7.05735 --21.4609 4.07088 -7.26429 --22.4326 4.22327 -6.95141 --22.893 4.43111 -6.15759 --23.7141 4.5535 -5.56708 --23.7779 5.31258 -6.18703 --23.8107 5.5558 -5.2089 --24.1892 5.16575 -4.31158 --24.2642 4.19842 -4.181 --24.2279 3.45123 -4.79567 --23.4687 2.77491 -4.99256 --23.0143 2.26585 -4.25556 --22.2432 2.16176 -4.87894 --21.7419 1.2533 -4.75704 --22.0968 1.21416 -3.8024 --22.7806 0.5350559 -4.01422 --23.6328 0.2559729 -4.35221 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-8.02954 --23.5344 -0.8902171 -8.84978 --22.9726 -1.68293 -8.90733 --22.2013 -1.96503 -9.50532 --21.3167 -2.39383 -9.55061 --20.3198 -2.15525 -9.52206 --19.4324 -2.51221 -9.13619 --19.1059 -2.8896 -10.0447 --19.506 -3.69665 -10.5051 --20.3179 -4.18677 -10.3733 --21.1743 -4.01533 -10.9126 --21.298 -4.49088 -11.774 --20.2387 -4.52844 -11.5665 --20.025 -5.19714 -12.1984 --20.0741 -5.31846 -13.2354 --20.1441 -4.34337 -13.4481 --20.4303 -4.25003 -14.3514 --21.0711 -3.57061 -14.0453 --21.8848 -3.75512 -13.5328 --22.8333 -3.96238 -13.6698 --23.0963 -4.29805 -12.7972 --23.897 -4.26723 -12.2585 --23.7472 -3.32062 -12.0912 --24.039 -2.43183 -11.8307 --24.1953 -1.43199 -11.9438 --23.5045 -1.71444 -12.517 --22.8381 -1.75465 -11.8201 --21.9794 -1.50973 -11.4719 --21.3081 -2.27073 -11.6703 --21.4259 -1.65348 -12.4337 --21.4072 -0.6430501 -12.7374 --21.2197 -1.15077 -13.5402 --21.4653 -1.61533 -14.3711 --21.678 -2.3134 -15.1053 --21.761 -1.80632 -15.8858 --22.3001 -2.39992 -16.4375 --21.8204 -3.30329 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-8.99123 -12.5348 --14.1924 -9.78237 -12.7769 --14.6249 -10.3013 -13.5206 --14.3375 -11.2162 -13.6007 --13.5142 -11.1185 -14.1652 --12.5665 -11.3487 -14.1106 --11.8236 -11.9771 -14.3079 --11.394 -11.8163 -15.2164 --12.2585 -11.5803 -15.5423 --12.0044 -12.1814 -16.2783 --12.116 -11.7947 -17.174 --11.8405 -10.7974 -16.9867 --11.4812 -10.1428 -17.6056 --12.0887 -10.7471 -18.0865 --12.3105 -10.9978 -19.0697 --11.4504 -11.527 -18.9875 --10.5527 -11.2132 -19.4602 --10.5049 -10.2766 -19.2505 --10.4926 -10.2592 -18.2383 --9.96593 -9.93874 -17.4711 --8.98651 -10.233 -17.2828 --8.23076 -10.7276 -16.8663 --7.69255 -11.5365 -16.4764 --7.04511 -10.9534 -16.9666 --7.57158 -10.5399 -17.6979 --7.3741 -10.7509 -18.6718 --7.95722 -10.6033 -19.4512 --8.4977 -10.7575 -20.3146 --8.9983 -11.6007 -20.4842 --8.85562 -11.3792 -21.4364 --8.02492 -10.9297 -21.2218 --7.10975 -11.2055 -21.0615 --6.36105 -10.565 -20.9116 --7.07769 -9.84954 -20.876 --7.5931 -9.45155 -21.6635 --8.37761 -9.79051 -22.2354 --8.40777 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--22.3468 -3.92298 -23.2242 --21.5371 -4.25193 -22.6711 --20.7385 -3.72843 -22.3017 --19.7313 -3.73469 -22.1907 --19.7719 -3.03947 -22.8797 --20.609 -2.94401 -23.3899 --21.5685 -2.7852 -23.3197 --21.9797 -2.04976 -23.7793 --21.1369 -1.83748 -24.2499 --20.3198 -1.39421 -23.8686 --19.9618 -0.4840651 -23.5973 --20.3029 -0.4283571 -22.7109 --19.3745 0.003753084 -22.7948 --18.5246 -0.06300757 -22.2009 --18.403 0.7198969 -22.7784 --19.0691 0.9318659 -23.5268 --19.9428 1.32639 -23.8487 --19.7276 1.94972 -24.6686 --19.4553 0.9763519 -24.8638 --19.6463 0.1258659 -25.2377 --19.7933 -0.1393001 -26.2108 --18.9664 -0.8306961 -26.3255 --19.0494 -0.9137051 -25.4034 --18.3153 -1.50045 -25.7667 --18.6257 -1.68272 -24.7786 --17.7605 -1.82306 -24.4216 --17.5338 -1.06268 -23.7354 --16.9073 -1.14972 -22.9642 --16.1363 -1.66513 -22.7661 --15.9561 -0.7064121 -22.7082 --15.1493 -0.1638731 -22.8609 --14.1708 0.1030579 -22.998 --13.5673 0.4471589 -23.6569 --13.1588 0.6514069 -24.5773 --13.8787 1.32222 -24.9563 --13.6371 1.7181 -25.8494 --13.4406 1.16625 -26.6492 --13.9156 1.4352 -27.4876 --14.3891 0.5685549 -27.7966 --14.412 0.1471539 -26.8736 --13.4903 -0.1858781 -26.9779 --13.7806 -0.3997161 -27.9497 --12.7852 -0.6466661 -28.164 --12.7712 0.2598879 -27.6997 --11.971 0.9045509 -27.9052 --11.4918 1.75427 -28.0334 --10.9562 1.77833 -28.9214 --11.2952 2.46877 -29.5439 --11.7232 3.33069 -29.3916 --12.5304 3.06653 -28.8165 --12.0592 3.28713 -28.0584 --12.7883 3.08135 -27.4393 --13.6429 2.6475 -27.1292 --14.2345 2.51575 -26.3703 --15.1804 2.17383 -26.4581 --15.9157 1.91143 -27.1101 --16.1481 0.9636179 -26.8481 --16.9105 0.7018659 -26.2791 --16.4335 0.2572729 -25.5955 --15.5872 0.3805739 -26.1178 --14.8654 1.01253 -25.9001 --14.5621 0.2318229 -25.3964 --14.0702 -0.4297191 -24.746 --13.0937 -0.8027531 -24.8256 --13.4949 -0.7447681 -25.7676 --14.4473 -0.9047931 -25.8069 --15.0988 -1.27633 -25.1426 --16.1185 -1.44734 -25.2172 --16.7215 -1.13494 -26.024 --17.0873 -0.6425631 -26.7745 --16.1534 -0.5712581 -27.136 --15.9354 -0.9912921 -28.0354 --16.2302 -1.0986 -28.9917 --15.3606 -0.7399631 -29.0913 --15.4607 0.1021469 -29.5757 --15.4081 1.0926 -29.7703 --15.683 1.97354 -29.3951 --16.7075 1.89867 -29.3432 --17.376 1.78135 -28.6269 --17.31 2.02941 -27.6077 --16.8212 2.83513 -27.1585 --16.8788 2.02027 -26.6443 --17.0923 2.50362 -25.7796 --17.6422 1.7203 -25.5951 --18.4417 1.81351 -25.0321 --17.8929 2.43164 -24.5866 --17.8667 3.29302 -24.8957 --17.069 3.68208 -24.5792 --16.1049 3.79114 -24.7344 --15.9806 4.48272 -25.4426 --15.5136 4.97326 -26.185 --15.2777 5.95951 -26.1206 --15.7975 6.47755 -25.3934 --14.9728 7.0361 -25.6069 --15.0511 7.9821 -25.3925 --14.7347 8.11099 -24.4858 --15.0234 8.28564 -23.62 --14.5984 7.62586 -23.0384 --13.8575 7.17583 -23.5805 --13.6437 6.5699 -24.3299 --14.3268 5.99542 -23.9076 --13.786 5.83896 -23.1077 --13.85 5.42903 -22.2 --13.5308 4.75701 -21.5152 --13.3157 5.44949 -20.8592 --12.7238 5.94298 -21.494 --12.3516 6.48505 -22.2703 --11.5198 6.70707 -22.6846 --11.8851 7.16386 -23.4582 --12.2304 7.38446 -24.3907 --11.65 8.13018 -24.1328 --11.4788 8.50117 -23.2482 --12.1581 9.21967 -23.3188 --13.0971 9.11135 -23.2279 --13.8029 8.97546 -22.5626 --14.1024 9.58313 -23.2839 --15.0245 9.44259 -23.7292 --15.1087 9.41592 -22.7526 --15.3262 8.96901 -21.8587 --15.0665 8.90728 -20.9134 --15.542 8.90633 -20.0151 --15.8199 8.48343 -19.0673 --15.5289 9.36219 -18.6891 --15.0782 10.1105 -18.2245 --14.4669 9.80677 -17.5089 --14.9014 9.06404 -17.0326 --15.1635 8.15976 -17.495 --14.9351 7.30085 -16.9297 --15.1475 6.98199 -16.0979 --14.7508 7.91614 -15.9661 --15.0764 7.46294 -15.1466 --14.3953 7.41372 -14.4446 --13.8092 6.65822 -14.8363 --13.292 6.4189 -13.9991 --13.2894 5.75966 -13.1682 --12.5019 5.29636 -12.9255 --11.5011 5.2434 -12.7439 --10.7536 4.70814 -13.0932 --10.4187 3.83934 -13.5491 --10.3923 2.95502 -13.2064 --10.7381 2.88137 -14.0818 --11.2661 3.43146 -14.7193 --11.6551 2.9874 -15.4448 --11.5854 3.91449 -15.7018 --11.5552 4.35131 -16.6595 --11.137 4.74654 -17.4655 --10.4221 5.02237 -16.9458 --9.71197 5.12683 -17.6277 --8.83725 4.83988 -17.2381 --8.88538 4.65888 -16.3297 --9.57604 5.35886 -16.1615 --9.13474 5.73116 -15.3628 --9.13042 6.21202 -14.5436 --9.94948 6.79624 -14.6417 --10.8865 6.48214 -14.7772 --11.9544 6.61477 -14.7121 --11.6597 7.00546 -15.5667 --12.4381 6.8123 -16.1907 --12.4057 6.03222 -15.5426 --11.5273 5.64895 -15.8117 --11.532 5.38656 -16.728 --11.591 5.66589 -17.6646 --12.5932 5.53358 -17.379 --12.6347 5.36413 -18.3777 --12.2989 5.81521 -19.1927 --11.6157 5.14812 -19.0257 --11.5948 5.45521 -20.0043 --11.3668 4.52142 -20.1566 --10.4705 4.69271 -19.83 --9.77194 5.40387 -19.7421 --9.77878 6.36477 -19.61 --9.40138 6.20925 -18.6334 --8.58776 6.4536 -18.0963 --7.74504 7.03884 -18.1918 --7.20188 7.76355 -18.6132 --7.7134 8.33719 -17.9293 --7.35443 7.69153 -17.2412 --6.48074 7.20294 -17.0333 --5.91669 6.64721 -17.5466 --5.20684 6.43124 -18.1012 --5.47036 7.30161 -18.5243 --5.54396 8.14056 -19.0888 --4.79284 8.67187 -18.9327 --4.38714 8.86877 -18.1019 --3.76949 9.70272 -18.1709 --4.48128 10.379 -18.5119 --4.79145 10.7156 -19.4329 --5.18038 9.99577 -20.2104 --5.61257 9.8526 -21.0794 --4.93884 9.52865 -21.7385 --5.20249 8.87644 -22.4878 --5.37311 8.60411 -21.4697 --5.7918 7.87792 -20.8753 --6.6202 7.36896 -20.6852 --7.15142 8.29436 -20.9982 --7.05435 9.33876 -21.2149 --7.96668 9.54404 -20.7737 --8.73077 9.70239 -20.0854 --8.47981 10.5871 -19.681 --8.19693 11.5536 -19.5107 --7.80598 11.9031 -20.3831 --7.56485 11.1827 -21.0652 --7.80432 11.8229 -21.7507 --8.03175 12.296 -22.5631 --7.34928 13.2119 -22.5716 --7.98101 13.34 -23.3127 --8.61221 13.7687 -23.9656 --9.54158 13.5263 -24.185 --9.77004 14.527 -24.1728 --9.43491 14.2821 -23.3086 --9.13346 14.3512 -22.3618 --9.36129 15.3342 -22.4936 --8.3367 15.2938 -22.7589 --7.41589 14.9901 -22.3982 --6.66353 14.3231 -22.4849 --6.49007 14.1959 -23.4769 --6.41634 14.2999 -24.4873 --5.6011 13.7938 -24.1463 --5.91981 12.8627 -23.8923 --6.16215 12.0831 -23.2633 --5.81201 12.4721 -22.3599 --5.5599 12.1475 -21.5351 --5.96835 12.2793 -20.6994 --5.00364 11.8383 -20.6168 --4.64198 12.6928 -20.3398 --4.05812 13.1228 -19.741 --3.60403 12.9907 -18.8149 --3.15329 12.2647 -18.2303 --2.30949 12.6965 -18.5033 --2.55074 12.8643 -19.4554 --1.63642 13.1478 -19.8705 --1.3597 13.6129 -19.06 --1.34937 14.3394 -18.3281 --1.35559 13.4486 -17.9689 --1.3002 12.706 -17.2235 --1.05004 13.1238 -16.3434 --1.49723 13.8118 -15.7247 --2.38258 14.3252 -15.9611 --2.99734 13.607 -16.3238 --2.84211 12.7632 -15.7478 --3.36914 12.0644 -16.1572 --3.9657 11.5672 -15.6938 --3.2478 11.832 -14.9438 --2.99585 10.8357 -15.1468 --2.56491 10.1104 -14.5974 --2.40933 9.13073 -14.3786 --3.36063 9.05637 -13.8779 --4.33247 9.27712 -13.7847 --4.99479 9.30484 -14.5985 --4.84807 8.35826 -15.0281 --5.77462 8.03437 -15.4531 --5.99319 8.74293 -14.8063 --6.31852 9.16294 -15.6597 --6.08742 10.0391 -15.8945 --5.91921 10.9666 -15.5192 --5.76961 11.4011 -16.4502 --5.41827 10.9374 -17.211 --4.81489 10.0796 -17.1079 --4.63718 10.9134 -16.5284 --3.82243 10.3758 -16.8657 --2.85741 10.4849 -16.7408 --2.30615 11.3129 -16.5077 --1.81277 11.2645 -17.3607 --0.840396 11.3652 -17.7354 --0.198197 11.9893 -17.2515 --0.01884423 11.3805 -16.4976 --0.752929 11.207 -15.8391 --1.0341 11.3315 -14.905 --0.714034 11.9221 -14.1348 --1.34841 11.8609 -13.3913 --1.63952 12.7005 -12.9051 --2.18417 12.5998 -13.7095 --2.24902 11.5828 -13.3987 --3.23614 11.4275 -13.7107 --3.74989 10.7502 -13.1799 --4.68411 10.8137 -12.7606 --4.92419 9.8593 -12.4386 --5.75549 9.2036 -12.3514 --6.16583 9.80532 -12.9615 --6.20426 10.475 -13.7062 --6.43772 11.0795 -14.4379 --7.20501 10.6198 -14.8933 --8.0165 10.1688 -14.8465 --8.63629 10.1431 -14.0581 --9.25197 10.5659 -14.7338 --8.81672 10.9947 -15.5471 --9.49481 10.3521 -15.8232 --10.2319 9.74245 -16.2206 --9.89958 10.4054 -16.8952 --10.4335 10.4479 -17.7681 --10.67 9.4728 -17.6017 --10.8786 8.53515 -17.8965 --11.7891 8.45758 -18.2489 --11.8777 7.53139 -18.3992 --12.1713 7.42677 -19.3116 --12.6844 7.29423 -20.1393 --11.7842 7.05778 -20.4534 --11.6284 7.96778 -20.7592 --12.5245 8.31246 -21.1789 --12.0089 9.1548 -21.3868 --11.1327 8.89798 -21.0663 --11.0813 9.88473 -20.9762 --11.6194 9.68921 -20.1269 --12.6093 9.71676 -20.2664 --13.6163 9.79655 -20.0931 --13.6504 10.1861 -21.0249 --13.0311 10.9462 -21.3592 --12.5307 10.5681 -22.1415 --11.991 11.4287 -22.2519 --11.2951 10.6241 -22.3841 --10.678 11.4285 -22.3333 --10.2719 11.149 -23.2077 --9.67635 10.4485 -23.6213 --10.4328 10.2984 -22.9904 --10.6665 9.88724 -23.8537 --11.0712 9.38184 -24.644 --10.9614 9.97458 -25.4246 --11.6713 10.5648 -25.7854 --11.4407 11.5036 -25.6859 --12.2005 12.1474 -25.6939 --11.6101 12.8345 -26.2027 --11.8256 13.7849 -26.1083 --10.8849 13.648 -25.8221 --10.3544 12.905 -25.4385 --9.83372 12.1079 -25.3286 --9.10863 11.9729 -24.5663 --8.24733 12.4259 -24.2467 --7.84933 12.8564 -25.0217 --7.59603 12.4778 -25.882 --6.83581 12.5847 -26.531 --7.30478 12.8352 -27.3951 --7.66747 12.0858 -27.8366 --7.89393 11.1603 -27.4827 --8.84208 10.797 -27.5523 --8.81668 11.7878 -27.7691 --9.54085 11.4194 -28.3533 --9.38809 11.4541 -29.336 --8.95109 11.7855 -30.1588 --8.86157 12.248 -31.1243 --8.84027 11.2373 -31.3378 --8.09185 10.9227 -31.9329 --7.68461 10.8415 -30.9864 --7.34468 9.94694 -30.8145 --7.59725 9.42885 -30.0005 --6.71674 9.43393 -29.4685 --5.81975 9.54084 -29.0788 --5.15482 8.81418 -29.1457 --5.13595 8.75231 -28.1364 --5.53545 9.13414 -27.2412 --5.88517 8.66464 -26.4563 --6.56028 8.22266 -25.8375 --6.46397 7.99074 -24.8309 --6.8106 7.06288 -25.0631 --5.88605 6.65292 -25.0386 --4.94506 6.42313 -25.0747 --4.03398 6.72634 -25.3896 --4.58623 6.2821 -26.0836 --5.2129 5.8494 -26.6915 --5.48835 5.1726 -27.3021 --6.00016 5.57662 -28.074 --5.56169 6.51913 -28.1246 --4.56557 6.6857 -28.1041 --4.89687 6.25895 -29.0359 --4.43688 5.56367 -29.568 --4.52641 4.59313 -29.8936 --5.39333 4.17028 -29.6387 --5.39954 4.90034 -28.9512 --6.33679 4.58825 -29.2605 --6.3002 3.77915 -29.8247 --6.71517 3.07819 -29.1702 --7.60913 3.56664 -29.0199 --8.44848 4.07393 -28.7565 --8.83271 5.01744 -28.4563 --9.11738 5.42913 -29.3571 --10.0974 5.24037 -29.3991 --11.0795 4.97349 -29.4387 --10.5449 5.16459 -28.5236 --11.2049 5.93098 -28.2954 --11.3447 6.43796 -29.1855 --11.067 6.50677 -30.1584 --11.9495 6.53043 -30.6313 --11.7867 5.83286 -29.9358 --12.6141 5.62445 -30.3733 --13.0057 6.50663 -30.5894 --13.6109 6.69925 -29.8516 --13.5891 7.64104 -29.6056 --14.1249 7.4484 -30.3611 --13.5283 7.96846 -30.9664 --12.7007 8.47657 -30.9103 --11.981 8.81888 -30.4023 --11.0093 8.69983 -30.4913 --11.1124 8.59187 -29.5845 --10.3085 8.94883 -29.0734 --10.7784 9.80614 -28.7684 --10.0983 9.64579 -28.0666 --9.70578 10.1412 -27.3079 --9.7016 9.15713 -27.1018 --8.90857 8.46981 -27.0382 --9.29676 8.66718 -26.143 --9.37678 8.1671 -25.2922 --8.93205 8.70872 -24.6296 --9.48431 9.36024 -24.0977 --8.74272 9.45467 -23.4648 --7.91199 9.42553 -22.857 --8.40639 8.93988 -22.0876 --8.53644 8.3689 -21.27 --8.82862 9.29892 -21.0899 --8.63285 9.92067 -21.8582 --9.28205 10.7495 -21.9625 --8.88327 11.1102 -21.0753 --9.65291 11.7436 -20.8835 --9.55643 12.5677 -21.4828 --9.52448 13.2032 -20.7014 --9.03444 13.9323 -20.2626 --8.96044 14.9127 -19.917 --8.22267 15.0851 -19.3193 --7.33625 14.912 -19.4895 --7.88342 14.1668 -19.8706 --7.01692 13.7403 -19.4629 --6.21268 13.3191 -19.9231 --5.5082 13.3579 -19.1838 --6.16723 13.6787 -18.4414 --5.47532 14.4207 -18.3353 --5.3065 13.5481 -17.8596 --5.69651 13.1246 -17.0973 --5.08776 13.1197 -16.3101 --4.38563 13.7633 -16.5989 --4.4488 14.4334 -15.8491 --5.37335 14.6601 -16.0628 --5.87564 13.8002 -15.8378 --6.65798 13.5142 -15.1775 --7.39787 13.3369 -15.8583 --8.11089 13.1368 -15.1876 --8.93282 13.0613 -14.6012 --8.75013 12.0903 -14.6497 --7.79478 12.2616 -14.9781 --7.5959 12.4452 -14.0723 --6.93719 12.1 -13.4016 --7.10599 12.2072 -12.388 --7.68004 11.6434 -11.8283 --7.87251 11.4613 -12.7593 --7.19433 10.7912 -12.5637 --6.33868 11.0757 -12.1074 --6.55863 10.8774 -11.1718 --6.62067 11.2632 -10.22 --6.68299 11.4522 -9.26033 --7.68457 11.3516 -9.34793 --7.55667 11.8853 -10.1947 --7.23066 12.4485 -9.44352 --6.40759 12.7699 -9.82458 --6.21356 12.9267 -8.86006 --5.46219 13.4195 -9.37219 --5.23186 13.7009 -10.294 --5.0249 14.6666 -10.6695 --5.5473 14.6341 -9.81682 --5.70543 15.4688 -10.3522 --5.42229 16.2507 -9.76258 --5.05268 16.6456 -8.89764 --6.01752 16.5732 -8.74238 --6.62911 16.1008 -8.07648 --6.31691 15.9218 -7.16945 --6.75727 16.2534 -6.38673 --7.44906 16.3476 -7.10622 --7.70191 16.6848 -8.02413 --7.36285 17.6295 -7.75691 --7.10702 18.2831 -8.46273 --8.10953 18.3411 -8.26804 --8.69371 19.1442 -8.04799 --8.73203 19.7411 -7.24909 --9.441 19.7927 -6.62153 --8.87665 19.5024 -5.82869 --8.12414 18.9269 -5.73722 --7.39845 18.3899 -6.22259 --7.32706 17.8955 -5.39713 --7.59885 16.9699 -5.83055 --8.32335 16.999 -6.40057 --8.60232 16.1344 -5.9744 --9.25312 15.7062 -6.55112 --9.93262 16.0946 -5.8609 --10.8348 16.2408 -5.32242 --10.7397 15.9873 -4.41068 --10.8483 15.0473 -4.61938 --11.2239 14.4467 -3.81256 --11.2737 14.276 -2.86954 --12.2358 14.1116 -2.89413 --12.252 14.5285 -3.79552 --13.1726 14.591 -3.35383 --12.4961 15.3694 -3.43879 --12.2439 15.7341 -2.58923 --11.3841 15.4578 -2.26473 --11.1036 16.3508 -2.53392 --11.1473 16.9843 -3.34181 --11.0943 17.3355 -4.25812 --10.5575 18.0285 -3.84859 --9.81164 18.5607 -3.76729 --9.02434 19.1694 -3.52172 --9.03875 20.2052 -3.35068 --9.03034 20.2821 -4.30302 --9.90998 20.72 -4.49403 --10.552 21.3906 -4.74543 --10.0491 22.0122 -5.44036 --9.43635 21.3099 -5.83062 --8.70144 20.7891 -6.22122 --8.50298 21.0931 -7.21871 --7.87161 21.7378 -6.8709 --7.66742 22.6654 -7.17604 --7.48931 23.2181 -8.02182 --7.46265 24.2408 -8.19642 --7.14917 23.992 -9.09705 --7.64431 23.5154 -9.85873 --8.35374 24.188 -9.6397 --9.26145 23.7371 -9.60265 --9.69329 24.021 -10.5353 --8.95878 24.6742 -10.6669 --8.92723 24.5451 -11.6794 --9.07898 24.8834 -12.5727 --8.74298 25.7791 -13.0569 --8.07377 25.8316 -13.8465 --7.71686 25.6117 -12.909 --7.40328 25.0727 -13.7173 --6.62004 24.6951 -14.2192 --7.16876 24.1326 -13.6555 --7.98595 23.7591 -13.4645 --7.38097 23.4834 -12.7017 --7.86497 22.7313 -12.2631 --8.06629 21.7182 -12.2309 --8.35686 22.2414 -11.396 --7.83597 22.9864 -11.0938 --6.80798 22.9684 -11.099 --5.84453 23.3532 -11.2588 --5.7992 22.6729 -11.9171 --6.37186 22.4792 -12.6627 --5.62042 22.4701 -13.3353 --5.16033 21.7262 -13.8134 --4.92312 20.9147 -14.3171 --4.34958 21.3089 -14.9457 --3.45974 21.0543 -14.5971 --3.08799 20.1124 -14.7643 --3.52132 19.8524 -15.6208 --4.10587 20.0696 -16.4248 --4.63929 19.2318 -16.3324 --5.56699 19.1843 -16.0752 --5.97637 18.3971 -16.6007 --6.4876 17.9563 -17.2823 --7.40066 18.1673 -16.9129 --7.92915 17.3285 -17.2336 --7.81041 16.321 -17.0412 --8.01089 15.4336 -16.615 --8.40725 16.2607 -16.3026 --8.30766 16.2342 -15.3339 --9.06053 16.0441 -14.5637 --9.94426 15.7435 -14.6289 --9.81075 15.4061 -15.6041 --10.6846 15.8754 -15.7046 --11.4879 15.7415 -16.3153 --11.938 15.6974 -17.211 --12.6911 15.4863 -17.7974 --12.9398 14.4902 -17.6318 --13.0998 14.2006 -16.6606 --13.7845 14.9 -16.4361 --14.5738 14.8816 -15.748 --15.1198 15.6918 -15.6931 --14.6609 16.2475 -14.9097 --14.5919 15.5283 -14.1889 --14.7879 16.277 -13.5707 --15.842 16.2262 -13.4623 --15.7049 15.3865 -13.8956 --15.9816 15.0608 -12.9823 --15.6369 15.5146 -12.1715 --15.7606 14.794 -11.4569 --16.6453 15.1755 -11.3082 --17.2218 15.6922 -12.0367 --17.5977 16.2447 -11.2573 --18.0732 16.8713 -12.0066 --18.2866 16.8079 -13.0375 --19.0086 17.0397 -12.3424 --18.903 17.944 -12.0537 --18.9825 18.2895 -12.9553 --19.6997 17.7232 -13.3911 --20.0717 18.4491 -14.0011 --20.8306 18.6387 -14.5282 --21.6854 18.0822 -14.7946 --22.1024 18.8436 -15.3247 --22.6787 18.0656 -15.3652 --23.034 17.2768 -14.8665 --23.6267 16.5183 -14.9407 --23.0007 15.81 -15.3062 --22.3673 15.8483 -14.5818 --21.5114 15.9443 -14.165 --21.4138 15.2544 -14.7364 --20.5514 15.1988 -15.2355 --20.683 14.5479 -14.4978 --21.3071 14.1725 -15.2447 --22.2635 14.3645 -15.1455 --22.9047 14.0905 -14.3697 --23.8364 14.1286 -14.5894 --23.9613 13.1312 -14.6961 --24.7271 12.5144 -14.9604 --24.8189 12.5871 -13.9736 --25.6619 12.3705 -14.4284 --26.483 12.494 -13.764 --27.3443 11.9703 -13.4754 --27.6551 11.4477 -12.7068 --27.7581 10.4714 -12.4545 --27.7287 10.0806 -13.4089 --28.3284 10.1659 -14.1943 --29.2365 10.1411 -13.9867 --30.0324 10.4924 -14.5021 --30.573 10.729 -13.6865 --31.0133 9.77099 -13.4948 --30.7233 8.86599 -13.8294 --31.1793 8.81603 -12.9566 --31.8783 8.1708 -12.6912 --32.5963 8.09343 -12.0373 --33.4971 8.23352 -12.4577 --33.9419 7.84661 -11.6561 --34.0181 6.87722 -11.7534 --34.6612 6.18256 -11.5629 --35.0742 6.66139 -12.3504 --34.2041 6.08759 -12.5931 --33.4019 6.07228 -13.1654 --32.7463 6.5219 -13.6608 --32.8809 6.31311 -14.6489 --33.618 5.62674 -14.7963 --34.5162 5.7196 -14.7244 --35.282 6.0968 -15.3304 --35.0515 5.45537 -16.1148 --34.2724 6.02933 -16.3637 --33.9339 5.23007 -16.974 --33.1552 5.16241 -17.5752 --33.7516 4.9817 -18.3 --33.6843 5.8228 -18.832 --33.6578 6.75957 -18.5393 --32.7787 6.31146 -18.3152 --31.9556 6.71907 -17.9816 --31.0576 6.42412 -18.096 --30.7205 7.15985 -18.7699 --29.7438 7.33477 -19.027 --29.2126 6.6401 -19.4965 --29.2256 6.42344 -18.4874 --28.3242 6.50571 -18.0186 --28.0767 5.55244 -18.3024 --28.5948 4.86554 -18.8725 --28.3001 5.62413 -19.4981 --27.5485 5.02038 -19.6554 --27.4502 5.72467 -20.4039 --26.8666 6.27561 -19.8473 --26.0651 6.57334 -19.3783 --26.3357 7.47622 -19.3197 --25.9304 8.1933 -18.6886 --26.2324 9.20527 -18.68 --26.2092 8.73711 -19.5578 --25.2089 8.8877 -19.344 --24.844 9.52151 -18.7197 --24.8006 10.5485 -19.0004 --23.9539 10.7528 -19.5711 --23.001 11.2007 -19.4998 --22.6704 12.0216 -18.9145 --23.2087 12.8536 -18.9075 --23.1836 13.0499 -19.8592 --22.3841 13.5373 -19.4646 --21.8722 14.1032 -20.1754 --22.2211 14.8263 -19.5295 --22.2988 15.0292 -20.4628 --21.4158 15.3003 -20.4314 --20.8401 15.8031 -19.8128 --20.2297 15.9837 -19.0716 --20.9956 15.613 -18.5868 --21.2568 14.6864 -18.3197 --21.5641 13.9022 -18.7076 --21.2678 13.3029 -19.441 --20.4719 12.7184 -19.5171 --20.0559 13.5055 -19.123 --20.0186 14.1618 -19.8662 --19.114 13.8345 -20.2094 --18.3413 13.4294 -20.7518 --17.9386 12.5128 -20.5193 --16.9701 12.6392 -20.36 --16.7362 11.7357 -20.6216 --17.3205 11.4166 -19.8312 --16.939 12.1733 -19.2894 --16.2936 11.6888 -18.7263 --15.3265 11.7955 -18.778 --14.8316 11.1882 -18.065 --15.7392 11.3087 -17.6247 --16.012 11.7 -16.7402 --16.3903 10.8736 -16.1296 --15.4026 11.0541 -15.9139 --14.7383 11.5492 -15.2862 --14.2846 12.2994 -15.7144 --14.8362 12.9226 -15.3 --15.4459 12.2681 -14.8004 --14.8314 12.176 -13.9867 --14.0515 11.6611 -14.2213 --13.4492 10.976 -13.718 --13.2327 10.221 -14.4192 --14.0626 10.2318 -15.0111 --13.3039 9.76234 -15.4871 --13.4072 9.14027 -16.2241 --12.7828 8.74219 -16.8863 --12.9779 8.28706 -17.761 --13.2658 7.31958 -17.6865 --13.5936 7.09838 -16.7683 --13.7201 6.34969 -16.1261 --14.6298 5.89118 -16.1166 --15.2543 5.43877 -16.715 --16.0091 4.96097 -17.3208 --16.6034 4.24669 -17.6394 --15.6374 4.0503 -18.0545 --16.0006 3.57473 -17.2105 --15.6712 2.72174 -16.8691 --14.7838 3.21309 -16.6815 --14.1712 3.53582 -17.42 --13.3023 3.16923 -17.0605 --13.3787 2.21152 -17.2254 --13.4559 1.36747 -17.7489 --14.3763 1.78208 -17.9943 --14.6492 2.13757 -17.1416 --14.5477 1.08883 -17.2835 --14.0675 0.6063239 -18.1056 --13.5537 -0.1024331 -17.6276 --12.5668 0.02020193 -17.4539 --11.8988 -0.2837721 -16.743 --10.888 -0.1374441 -16.9168 --10.6578 -0.1781361 -15.971 --10.8687 -0.7140171 -15.2035 --11.2238 -1.22669 -14.4592 --11.4322 -2.06389 -14.988 --12.008 -2.26883 -14.2612 --11.8021 -2.98359 -13.6022 --11.7427 -2.42911 -12.7723 --12.4759 -1.83269 -12.5987 --12.3301 -1.2894 -11.7748 --11.4409 -1.54055 -11.4622 --10.6389 -1.3974 -12.1779 --10.4376 -0.6918561 -12.8097 --9.55442 -0.2919981 -13.1729 --9.05818 -0.8190191 -12.448 --9.32121 -1.74202 -12.3299 --8.78283 -2.51179 -11.9168 --8.66779 -2.72829 -12.9149 --7.82722 -3.14845 -12.4986 --7.10964 -2.49019 -12.4076 --6.8233 -1.53771 -12.2442 --7.37608 -0.8277261 -12.6125 --7.39569 -0.3250271 -11.7675 --6.96381 -0.7737071 -10.9432 --7.75423 -1.45378 -11.1053 --7.92566 -2.36644 -10.8302 --7.25855 -3.06364 -11.2714 --7.00364 -3.87577 -10.7336 --6.15385 -3.99123 -10.2302 --6.46917 -4.33442 -9.35048 --6.85588 -4.28688 -8.45322 --6.92485 -4.22438 -7.43521 --7.84734 -3.73364 -7.31931 --8.4827 -4.499 -7.42994 --8.14458 -4.92797 -6.61065 --7.32791 -4.85503 -5.95261 --6.4179 -5.07963 -6.21829 --6.13383 -4.3385 -5.66193 --6.49289 -3.59732 -6.19215 --6.53558 -3.18173 -7.10875 --5.79542 -2.83778 -7.72254 --4.96306 -2.57088 -7.23495 --5.37551 -3.15559 -6.56679 --5.89014 -2.37465 -6.14468 --5.2015 -2.52328 -5.34671 --4.78255 -1.58928 -5.40413 --4.6808 -0.5926911 -5.26923 --4.17532 0.06954653 -5.79454 --5.13747 0.3046149 -6.00534 --4.77446 0.9149219 -6.78899 --4.93364 -0.05221067 -7.07768 --5.06036 -0.7942051 -6.56268 --5.99724 -0.6720131 -6.74385 --6.46051 -0.8794221 -7.63638 --6.08269 -0.5644811 -8.56686 --5.15936 -1.04869 -8.73595 --4.67341 -1.8987 -8.7444 --5.33618 -2.07015 -9.52868 --5.74312 -3.03071 -9.30882 --6.634 -2.83491 -9.03202 --6.84945 -3.16207 -8.07494 --7.11651 -2.20951 -7.92142 --8.08585 -2.22528 -7.98588 --8.26313 -1.8554 -8.93226 --7.41993 -1.72948 -9.16865 --7.98307 -0.9160551 -9.15461 --8.42946 -0.06280867 -8.87139 --8.68347 -0.3167871 -7.91411 --9.71594 -0.4411641 -7.89211 --10.6843 -0.3265851 -7.79444 --10.3599 0.08134713 -8.58346 --10.2697 0.3620349 -9.52579 --11.0472 -0.08321347 -9.87653 --11.6286 0.3745759 -10.5749 --11.0632 0.4728539 -11.405 --10.8408 0.4587639 -12.2921 --10.9879 0.6791979 -13.3067 --10.7682 0.9769439 -14.1626 --11.8021 0.5710499 -14.2618 --12.4178 1.14122 -14.6624 --11.7973 1.7291 -15.222 --11.1754 1.44258 -15.9362 --10.9324 1.76607 -16.8363 --10.6796 1.01038 -17.4414 --9.93239 1.57646 -17.4858 --9.52978 2.42551 -17.775 --9.81727 3.1704 -17.1129 --8.87173 2.96992 -16.6664 --8.83067 2.79788 -15.6615 --8.05345 3.38484 -15.3465 --7.35256 3.5749 -14.7127 --6.5733 3.55457 -15.3277 --6.44216 4.51285 -15.5744 --5.84389 4.14217 -16.2522 --6.552 4.00952 -16.883 --6.97634 3.32496 -17.4312 --7.39032 3.92426 -18.123 --6.94919 3.90841 -18.9773 --5.99748 3.74981 -18.8278 --6.40755 2.81061 -19.0601 --6.33415 3.43249 -19.9122 --5.37771 3.67652 -20.0107 --5.88406 3.01556 -20.605 --5.17999 2.3568 -20.9473 --5.06615 2.74155 -21.856 --5.26278 3.72677 -21.7879 --4.30002 3.77711 -21.3256 --3.77028 3.35203 -22.073 --3.8274 4.0454 -22.8465 --4.32612 4.81192 -23.2454 --3.9924 5.34391 -23.9519 --3.29951 5.86792 -24.4538 --3.55941 6.78079 -24.0667 --3.66199 7.82679 -23.9944 --3.09838 8.35195 -23.2393 --2.39708 8.93836 -23.7103 --2.81642 8.93499 -24.6212 --3.69678 9.27277 -24.9233 --3.15622 9.38475 -25.7644 --2.52736 10.1475 -25.4687 --2.02056 9.99594 -24.5703 --1.61619 10.6391 -25.1887 --0.575806 10.8752 -25.2638 --0.576208 10.4627 -26.1316 --1.29127 11.0811 -26.4169 --1.2238 11.1625 -27.4079 --2.21955 11.2466 -27.1557 --1.73153 12.1049 -27.1706 --2.23972 12.1476 -28.0146 --1.82364 11.6517 -28.8169 --2.03138 10.7405 -28.3526 --2.77193 10.8821 -29.0649 --2.96615 9.97512 -29.244 --2.76195 8.95002 -29.2814 --2.96837 7.97131 -29.2474 --2.60937 7.98571 -28.2672 --1.71548 7.65307 -27.8894 --2.41524 7.3917 -27.2827 --3.16824 6.96128 -27.7384 --3.58609 6.32467 -28.3408 --3.34451 5.35763 -28.6647 --4.21983 4.97551 -28.3601 --4.67631 4.09073 -28.3093 --4.82122 3.97579 -27.3407 --4.9865 3.04585 -27.69 --4.26534 2.60873 -27.1357 --4.258 3.06644 -26.2343 --5.15702 3.16347 -26.6778 --5.53555 3.49575 -25.8098 --6.47363 3.68964 -26.0133 --6.86433 2.78527 -26.2337 --7.75779 2.39119 -26.1441 --7.80699 2.77001 -27.0486 --7.85402 3.67113 -26.682 --8.72688 3.39714 -27.1076 --9.26433 3.87325 -27.8314 --10.177 3.51913 -27.9967 --10.4123 3.61317 -27.0662 --10.5974 4.05461 -26.1122 --11.1944 4.0148 -25.3849 --11.5127 3.21405 -25.782 --10.9009 2.46984 -26.1587 --11.1829 2.37769 -25.1362 --10.7587 2.135 -24.2284 --9.78555 1.89015 -24.3035 --8.80475 2.04858 -23.9656 --8.38017 2.41382 -23.1069 --9.1574 2.45508 -22.5479 --8.74408 2.10007 -21.6586 --7.78668 2.11055 -21.8428 --6.90519 1.6771 -21.6878 --7.13302 1.59103 -22.673 --7.5773 0.6808489 -22.7767 --7.30064 -0.3216401 -22.8127 --6.49088 0.1078649 -23.1054 --6.05547 -0.6811391 -22.6558 --6.05819 -0.1165251 -21.857 --6.76015 -0.8738481 -21.895 --7.33437 -1.22359 -21.1919 --7.49293 -1.84768 -20.4371 --8.33566 -2.03589 -20.8533 --8.90608 -2.88281 -20.6183 --9.87231 -2.91319 -20.565 --10.2809 -2.44858 -21.3845 --10.5511 -2.5355 -22.3564 --10.9761 -1.7575 -22.8234 --10.652 -1.01868 -22.2269 --10.8785 -0.09519287 -22.3564 --11.6903 0.01200223 -21.7633 --11.8575 -0.9300531 -21.6613 --12.7164 -0.6115241 -21.367 --13.1645 0.2191039 -21.2934 --13.5917 1.13022 -21.0378 --14.1623 0.3625649 -20.6559 --13.4339 -0.2555331 -20.4428 --12.7703 0.4748269 -20.093 --12.4124 1.35699 -20.032 --11.8843 1.54311 -19.1593 --11.4435 2.52362 -19.1964 --10.9504 2.50442 -20.0941 --11.4767 2.26812 -20.9243 --11.7643 1.39854 -21.2397 --12.486 1.86139 -21.7758 --13.0447 2.27963 -21.1384 --13.1638 3.17036 -20.6783 --13.2167 3.36464 -21.6626 --13.3539 3.54612 -22.5999 --12.945 2.9075 -23.3811 --12.6076 3.79019 -23.7185 --12.0983 3.92915 -22.8481 --11.6124 4.52723 -22.1423 --11.1738 4.67255 -23.046 --10.3863 4.06756 -22.9736 --9.81443 3.43132 -22.4432 --9.16133 4.17778 -22.3416 --8.97829 5.10355 -21.8623 --8.60786 4.92606 -20.9822 --8.18039 5.20445 -20.114 --7.42459 4.83994 -20.5671 --6.91487 5.74478 -20.3797 --6.20013 5.15217 -20.2238 --5.53283 5.34937 -19.505 --4.81529 5.64898 -20.1327 --4.98706 5.43502 -21.1138 --3.97241 5.297 -21.2637 --4.3351 5.6571 -22.1392 --4.99583 6.26634 -22.6912 --5.90669 6.05253 -22.8991 --6.38701 6.54929 -23.625 --7.40862 6.86096 -23.8639 --7.51483 5.90886 -23.8326 --8.20067 5.3345 -23.5321 --7.96882 5.37396 -24.5222 --7.46409 4.51346 -24.5182 --6.61179 4.43492 -23.8849 --5.60487 4.44428 -24.1623 --6.04978 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--5.10075 -23.7716 -21.07 --6.02524 -23.4204 -21.2635 --6.38476 -22.5491 -20.9765 --6.29635 -22.3031 -19.9583 --6.83717 -22.1193 -19.1468 --7.41536 -21.4663 -18.6909 --7.14356 -20.9402 -19.4576 --6.20877 -20.7511 -19.7504 --5.45739 -20.7093 -19.1132 --4.60196 -20.2546 -19.4183 --4.91505 -19.3085 -19.2299 --5.59638 -19.1121 -18.5424 --6.21022 -18.4915 -18.0275 --5.65175 -17.6657 -18.0286 --5.45 -17.3813 -18.8819 --4.95153 -17.1244 -19.6846 --4.56715 -18.0854 -19.7491 --3.81521 -17.5001 -19.5181 --3.48371 -16.557 -19.5904 --2.52646 -16.3164 -19.8244 --2.78024 -15.3438 -20.0024 --1.99268 -14.7357 -19.775 --2.08163 -13.9206 -20.3811 --2.44668 -13.0491 -20.7612 --3.34904 -12.6396 -20.9325 --4.30265 -12.4518 -20.983 --4.44466 -11.7526 -20.2891 --4.90454 -11.0723 -19.713 --4.10909 -10.5215 -19.5993 --3.45822 -10.2479 -18.9088 --4.14851 -10.1545 -18.2028 --3.51174 -10.0192 -17.4358 --2.91964 -10.4058 -16.7487 --2.96628 -11.3527 -16.6183 --2.6278 -11.9476 -15.9037 --2.56235 -12.8289 -15.6282 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--4.03185 -15.0054 -9.2842 --3.34791 -14.2324 -9.2148 --2.74216 -13.4363 -9.5755 --2.26551 -13.0171 -8.72442 --2.28615 -12.3778 -9.48354 --1.46521 -12.4214 -8.90344 --1.13865 -11.5303 -8.6658 --0.562055 -11.4261 -7.87044 --0.465897 -10.8956 -7.08426 --1.04682 -10.5383 -6.46683 --1.48769 -10.168 -7.24678 --2.22638 -9.80931 -6.7286 --2.68035 -9.12281 -7.27984 --3.05932 -8.36928 -7.88992 --2.41224 -8.72277 -8.51117 --2.5887 -8.84828 -9.46352 --1.69787 -9.26633 -9.55887 --2.18797 -10.0778 -9.27299 --2.54116 -10.7042 -9.94804 --3.19873 -11.442 -9.80253 --4.08378 -11.1231 -10.2124 --3.42772 -10.8231 -10.9083 --2.55187 -10.6698 -11.3388 --1.87961 -9.95989 -11.2641 --2.6904 -9.77126 -11.8494 --2.75874 -8.7473 -11.7549 --2.18435 -8.94594 -11.0583 --2.25885 -8.13065 -10.5967 --2.53382 -7.4814 -9.94766 --2.42563 -6.53259 -9.52409 --1.95885 -5.97831 -10.1582 --2.82191 -5.62549 -10.4337 --3.58936 -6.11377 -10.8806 --3.31789 -6.55877 -11.7681 --3.48348 -5.80113 -12.382 --3.50306 -5.10191 -11.7269 --4.25672 -4.81569 -12.3724 --3.4176 -4.31535 -12.2849 --2.52515 -4.66291 -11.867 --1.55263 -4.83549 -11.6145 --1.52663 -5.73787 -11.2623 --0.846664 -5.11273 -10.823 -0.167458 -5.11345 -10.7391 -0.828566 -5.68561 -11.1075 -0.690266 -5.73108 -12.0457 -1.49824 -5.9098 -12.5929 -2.12951 -6.63934 -12.4501 -2.61485 -7.52896 -12.2873 -2.46522 -8.47283 -12.6014 -2.55514 -9.52912 -12.4159 -1.78268 -9.10386 -11.8581 -1.48624 -8.25327 -11.5174 -1.38335 -7.29099 -11.2995 -0.384445 -7.25558 -11.6067 -0.259597 -7.3452 -10.5911 --0.598338 -7.86755 -10.5066 --0.901415 -8.10627 -9.57526 --0.647332 -8.98062 -10.0315 --0.210731 -9.40171 -9.24363 -0.206064 -10.2175 -8.81559 -0.382995 -9.46033 -8.19315 --0.352407 -9.77948 -7.48105 --0.849142 -9.19522 -6.88633 --1.46886 -8.43508 -7.0752 --0.790682 -8.77626 -7.73203 --0.17667 -8.14825 -8.3453 -0.302823 -7.28767 -8.41897 -1.13414 -6.95559 -8.7791 -1.81336 -6.8577 -8.00251 -2.6783 -7.06952 -8.46684 -2.54861 -7.82863 -9.04406 -2.5473 -7.9718 -10.0163 -3.10979 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--16.2985 -13.9135 0.2438651 --16.2112 -14.0346 1.20577 --15.2448 -14.1395 1.11494 --15.2157 -14.8884 1.8775 --15.3307 -15.8167 1.43524 --15.9855 -16.1337 2.05662 --15.3799 -16.1626 2.86289 --14.4716 -15.6247 2.99175 --13.9951 -14.8561 2.49237 --13.3189 -15.1242 3.05099 --12.6841 -15.7566 2.9915 --12.1343 -16.5406 2.7664 --12.3457 -17.5583 2.61185 --13.3077 -17.6188 2.19687 --13.6715 -17.7274 3.08537 --13.3233 -18.5037 3.5885 --12.955 -18.7361 4.46727 --12.6278 -19.4875 3.90396 --12.3454 -19.893 3.04269 --12.4842 -19.2236 2.40699 --11.7988 -18.9572 1.84535 --11.5926 -19.8708 1.51474 --11.3765 -19.6077 0.5757821 --10.4883 -19.0764 0.6249351 --10.5374 -18.6956 1.56369 --10.734 -18.3992 2.51298 --9.79927 -18.222 2.56876 --9.28644 -18.8685 3.19013 --9.27977 -19.3349 2.29763 --8.85734 -19.0788 1.38835 --8.27708 -19.8551 1.41669 --9.01956 -20.4164 0.9560031 --9.6898 -20.6504 1.70992 --10.4328 -21.2157 1.32342 --10.6757 -20.9373 2.24398 --10.1583 -21.594 2.68841 --10.3961 -22.4347 2.27425 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-9.00025 --26.1056 4.66216 -8.87191 --26.6834 4.23712 -9.61109 --27.0522 3.31012 -9.78979 --27.9259 3.47677 -10.1329 --28.8256 3.79478 -10.3104 --28.1853 4.58276 -10.4422 --29.0781 4.56081 -10.9264 --29.7343 4.09637 -11.6223 --29.8645 3.72661 -12.5412 --29.7336 3.17144 -13.3467 --28.8486 3.44988 -13.4144 --28.5823 2.96183 -14.2219 --27.7376 3.34989 -14.5927 --27.6846 4.39072 -14.5662 --26.8557 4.16152 -15.0154 --26.5218 3.40354 -15.4882 --26.9212 2.46093 -15.5852 --27.496 3.02821 -16.2372 --27.7631 3.9375 -16.4835 --28.3034 3.27866 -16.9815 --28.2603 2.34972 -16.6939 --27.8125 1.46746 -16.3593 --27.4149 1.39644 -15.3669 --27.6637 0.5254449 -15.8203 --27.4521 -0.2563051 -15.2981 --27.7041 -0.9512541 -15.9006 --27.6664 -0.9592731 -16.915 --27.2367 -0.3411821 -17.5441 --26.3403 0.03254033 -17.7512 --25.9827 -0.2765251 -18.6375 --25.9752 -0.06560697 -19.6272 --25.3768 -0.7243281 -19.9732 --25.8154 -0.3620421 -20.8284 --26.7138 -0.8464161 -20.6495 --26.7656 -1.71176 -21.1843 --26.5685 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--25.4462 -13.9545 1.58306 --25.0399 -13.1577 1.15769 --25.2672 -12.3348 0.6995141 --25.7869 -12.5659 1.52162 --26.0478 -11.7249 2.06 --25.1009 -11.8928 2.09528 --25.3837 -11.3155 2.88302 --25.3943 -11.1769 3.89573 --24.4795 -10.9497 4.38772 --24.5039 -9.99064 4.14349 --25.3949 -10.0779 4.61474 --26.1865 -10.3106 5.23337 --26.0977 -9.61525 5.97599 --25.178 -9.67518 6.11553 --24.461 -9.7104 5.39108 --23.7357 -10.2595 5.78088 --23.9504 -11.1859 5.45311 --24.1436 -12.2091 5.45513 --24.1344 -13.1178 5.83205 --24.216 -13.3321 6.78767 --24.5114 -14.3347 6.60887 --23.565 -14.3017 6.33314 --23.4666 -14.9382 5.59089 --22.5205 -15.1254 5.69376 --21.9518 -15.2936 4.86378 --21.0152 -15.6423 4.63879 --20.8048 -14.8924 4.11101 --20.8347 -14.0539 4.67221 --20.7715 -14.5242 5.52782 --20.0098 -15.1266 5.34222 --19.4278 -16.0094 5.46612 --19.2671 -16.9669 5.72791 --18.8841 -16.6071 6.53155 --18.7367 -17.2537 7.29884 --18.4041 -17.4589 8.27543 --18.7058 -17.7103 9.19448 --19.2236 -18.1289 9.89915 --18.6684 -18.0592 10.7555 --18.3369 -17.5656 11.5327 --19.0581 -17.4156 12.2669 --18.7819 -18.0584 13.0634 --17.929 -18.373 13.5768 --17.3029 -17.7252 13.0988 --17.9428 -17.306 13.7603 --17.9521 -16.4526 14.2408 --17.2988 -16.143 13.6366 --16.3052 -15.8037 13.5681 --15.5476 -15.1807 13.5569 --15.9253 -14.9494 12.5818 --16.2534 -14.3944 11.8909 --16.8939 -13.6725 11.7425 --17.7469 -14.2887 11.7164 --18.7794 -14.1501 11.7972 --18.6372 -13.4653 12.5188 --19.3636 -13.1087 12.0196 --20.3571 -13.0839 11.9352 --21.1263 -13.6909 12.1855 --21.8292 -13.0317 12.0364 --21.8385 -13.6053 11.1961 --21.5903 -14.4481 10.715 --20.8676 -14.9772 10.9795 --21.1673 -15.4593 10.1499 --20.9148 -16.2147 9.59287 --20.8382 -16.6032 10.5589 --20.6283 -16.3808 11.4997 --21.3657 -16.1675 12.1776 --20.8605 -16.8955 12.6522 --21.0447 -17.8908 12.9839 --21.3973 -18.5855 12.2955 --20.6589 -18.279 11.6545 --19.8586 -18.8825 11.7498 --18.9661 -18.6813 11.4107 --18.7595 -19.2177 12.1729 --18.5484 -19.8531 12.905 --19.5634 -19.9964 13.0224 --20.3051 -20.6907 12.939 --19.7244 -21.5264 12.9207 --18.9719 -21.3214 13.5234 --18.4637 -21.9871 14.0377 --17.8017 -22.3104 13.5105 --17.3343 -21.4535 13.5202 --16.3115 -21.4311 13.3609 --16.6297 -21.852 12.5159 --15.9962 -21.0336 12.4124 --15.0484 -20.7638 12.5325 --14.0627 -20.6744 12.6968 --13.8441 -20.0664 13.4683 --13.104 -20.5765 13.0934 --12.1883 -20.3204 13.4098 --11.5591 -20.3789 14.1527 --11.2895 -21.3743 14.0379 --11.9626 -21.2837 14.7753 --11.4696 -22.1592 14.6469 --10.9447 -22.0515 15.4943 --10.5079 -22.9447 15.2828 --10.7278 -23.796 14.8563 --10.7421 -24.6517 14.3642 --11.1529 -24.0305 13.6006 --11.5962 -23.4798 14.2489 --12.299 -23.211 14.8693 --13.1839 -22.7269 15.0591 --13.2492 -22.8073 16.0282 --12.8923 -22.2384 16.7674 --13.012 -21.2766 16.393 --13.9915 -21.6347 16.2412 --13.6089 -21.1342 15.5023 --13.1324 -21.0067 14.5818 --12.7497 -20.4532 15.3168 --12.2761 -19.6925 14.8657 --12.0728 -19.1457 15.6102 --12.9825 -19.4205 15.4093 --13.9045 -19.4558 15.8422 --14.7193 -19.7738 16.4446 --14.2653 -19.4316 17.254 --15.1146 -18.9917 17.728 --15.5661 -19.5924 17.1626 --16.3288 -20.1362 17.5054 --16.994 -20.8572 17.4288 --17.4274 -20.8904 16.5199 --17.6577 -19.9385 16.5808 --18.6032 -19.6533 16.3646 --19.5205 -19.5256 15.9222 --18.8349 -19.2105 15.1948 --19.2482 -19.1882 14.3209 --20.1591 -18.7486 14.4798 --20.3373 -19.7321 14.5778 --20.6573 -19.7873 15.5689 --20.8237 -20.7689 15.5374 --21.5217 -21.3051 15.2584 --21.9278 -22.1577 14.8761 --22.6444 -21.4355 15.2531 --23.1584 -21.0337 16.0264 --23.0232 -20.8485 16.95 --23.6428 -20.0754 16.7791 --24.4553 -20.3345 16.2629 --24.9368 -19.5604 16.5357 --24.4211 -18.7356 16.6847 --25.2904 -18.2277 16.8456 --25.4538 -17.26 16.5058 --26.171 -16.9013 15.876 --25.7376 -15.9631 15.9395 --26.1431 -15.6236 15.1244 --26.0883 -15.0571 14.3439 --26.3336 -14.0926 14.1812 --26.2734 -14.1292 13.2455 --25.4074 -13.7129 13.3116 --26.1322 -13.1317 13.5918 --27.0469 -13.4303 13.2943 --27.9957 -13.191 13.6699 --28.0827 -12.9088 14.5878 --27.2764 -12.4171 15.0245 --27.3657 -11.5363 15.5231 --26.6972 -11.2559 16.2733 --26.6698 -12.2093 16.1537 --26.1697 -12.219 15.3311 --26.4021 -12.0994 14.3754 --26.1615 -11.679 13.436 --25.5072 -11.8015 12.7364 --24.6673 -12.06 12.2173 --23.7025 -11.6135 12.1575 --23.285 -10.9902 11.5062 --23.1126 -11.5867 10.7076 --23.5537 -12.5054 10.9306 --23.8663 -13.5064 10.8958 --24.5095 -14.303 10.9756 --23.9126 -14.7005 11.7059 --23.3533 -15.5691 11.7906 --22.7966 -15.6796 12.5884 --22 -15.4936 13.1441 --22.8068 -15.4745 13.7714 --22.5884 -15.9992 14.6084 --22.1379 -16.8288 14.7241 --21.5285 -16.7903 15.4752 --20.6366 -16.747 16.0173 --20.0355 -16.2817 16.634 --19.0982 -16.565 16.6498 --18.5463 -17.0372 17.2952 --18.2818 -18.0402 17.5299 --17.737 -17.8907 16.7918 --16.7876 -18.1121 16.7343 --16.4419 -18.964 17.2723 --16.2805 -18.551 18.1721 --16.8584 -19.2654 18.2119 --17.3122 -20.1372 18.3085 --18.2512 -19.9257 18.5022 --18.7986 -19.3183 19.1464 --19.5851 -19.0391 19.6614 --20.3504 -19.4437 20.1835 --20.5525 -18.6696 20.6966 --21.2067 -18.5027 20.0739 --20.797 -17.8698 19.3874 --21.5811 -18.0503 18.7517 --22.4921 -17.707 18.7149 --22.4027 -18.1117 19.5833 --22.6112 -17.3828 20.2676 --21.7865 -16.9157 20.3254 --21.5787 -17.4157 21.1869 --21.5131 -17.4152 22.1062 --22.3403 -16.8677 22.1879 --21.7466 -16.014 22.1118 --22.0557 -15.4338 22.8854 --21.994 -14.4361 23.1085 --21.4903 -13.9457 22.4406 --20.4903 -14.012 22.0919 --20.0846 -13.4732 21.3579 --19.4658 -13.2444 20.5956 --18.9733 -12.4195 20.5214 --18.6361 -11.7144 21.15 --18.6892 -10.8799 20.6117 --17.7894 -10.4831 20.4078 --17.6217 -10.3245 19.4129 --18.5027 -10.2979 18.8875 --17.9305 -11.0514 18.465 --17.6904 -11.5552 19.2858 --18.4133 -12.2878 19.4562 --17.8725 -12.7589 20.0785 --17.4596 -13.2801 20.9618 --18.1337 -13.6603 21.5942 --18.3444 -14.6398 21.6665 --18.2308 -15.501 21.2293 --17.3258 -15.1668 20.9423 --16.9849 -14.3486 20.596 --17.3797 -13.8064 19.8859 --16.6583 -13.2558 19.8958 --16.0322 -13.4125 19.1404 --15.3341 -12.6801 19.0193 --15.4397 -13.3465 18.1972 --14.5927 -13.7878 18.2811 --13.781 -14.3821 18.1964 --13.3763 -15.1586 17.7349 --14.0932 -15.6389 17.2564 --13.9407 -16.185 18.1581 --14.2897 -17.0431 17.9353 --14.8107 -17.1079 17.0567 --14.9836 -16.4462 16.384 --15.1414 -17.1592 15.7517 --15.8036 -17.2972 14.9962 --16.0969 -16.4274 14.6547 --15.514 -16.9957 14.0159 --14.8127 -17.4236 14.5469 --14.55 -18.3656 14.3801 --14.4733 -19.2259 14.7652 --15.4649 -19.064 14.6034 --15.6662 -18.8711 13.6296 --15.9454 -19.7936 14.0393 --15.6533 -20.5896 14.4661 --15.4067 -21.2956 15.1713 --15.6371 -22.186 15.6411 --15.2899 -23.0906 15.668 --15.0702 -22.9481 14.7001 --15.8364 -23.0486 14.0812 --16.8405 -22.729 14.0058 --17.3164 -23.213 13.2862 --18.142 -23.5531 12.9598 --19.063 -24.0638 12.819 --18.926 -24.9774 12.3338 --17.9582 -24.7229 12.0608 --16.9392 -24.7838 11.8896 --16.8896 -24.1334 12.6942 --16.9457 -23.6763 11.7814 --16.7802 -24.1677 10.9519 --16.553 -24.1677 9.96368 --16.867 -24.2428 9.03106 --15.9881 -23.8607 8.73761 --16.152 -24.4616 8.03724 --16.3945 -23.8817 7.24581 --16.7537 -24.1899 6.33066 --17.4032 -23.4182 6.5211 --17.406 -22.5961 7.12925 --16.5341 -22.4752 6.7605 --16.8892 -22.6667 5.87923 --17.3553 -22.4494 4.98818 --18.0102 -22.6108 4.21594 --17.2798 -23.1635 3.77436 --16.6265 -23.8049 4.17177 --16.505 -24.2144 5.04199 --15.9567 -24.8943 5.4971 --15.347 -25.3652 6.20004 --15.0025 -24.5023 6.52599 --14.2681 -24.1568 6.01331 --13.3886 -24.5329 6.25802 --13.2841 -25.3968 5.79701 --12.5842 -25.9677 5.29897 --11.9655 -26.1404 6.01336 --11.7533 -26.9817 6.44744 --11.5911 -27.9659 6.59363 --12.2713 -28.4011 7.19685 --13.0167 -28.2581 6.48996 --13.4544 -27.3787 6.65791 --14.3005 -26.8613 6.58845 --14.3922 -26.0477 7.06044 --14.0706 -25.6242 7.78914 --13.465 -26.3361 7.42795 --13.2916 -26.7711 8.32618 --13.2629 -27.4941 9.00212 --12.8385 -28.2732 9.32759 --12.0129 -28.0631 9.8657 --12.4833 -28.4626 10.6264 --12.4033 -29.2338 11.2593 --11.7663 -29.0647 12.0628 --11.0853 -28.3129 12.1202 --11.4432 -28.4734 13.0569 --11.8124 -27.7118 12.4426 --11.3759 -26.9726 13.0097 --10.7024 -26.2411 12.7046 --10.1676 -27.0021 12.3404 --9.33749 -26.8593 12.8543 --8.68249 -27.4808 12.3361 --7.72813 -27.4037 12.543 --7.70318 -26.5052 13.1014 --7.47899 -26.3807 12.0972 --7.94657 -25.5057 12.306 --7.99804 -24.7211 12.9444 --7.06884 -24.3353 13.0986 --7.52057 -23.5684 13.4719 --6.4991 -23.3537 13.4791 --5.67189 -23.5212 12.927 --5.41447 -24.1764 12.2397 --6.12909 -24.6829 11.9207 --6.73531 -25.0746 11.2408 --7.28631 -25.5997 10.5006 --7.61487 -26.1817 9.72923 --7.78173 -25.2934 9.26495 --6.99246 -24.8107 9.08603 --6.62649 -24.1273 9.64255 --5.68124 -24.193 9.48956 --4.83651 -24.0197 9.11793 --4.61761 -24.5427 8.33205 --4.11979 -24.9814 7.58152 --4.15021 -25.6946 6.91754 --5.03723 -26.1731 6.9267 --5.47597 -27.0965 6.88921 --4.99915 -27.4012 7.68266 --5.53606 -26.7236 8.19024 --6.54216 -26.9328 8.37616 --6.99211 -27.4364 7.71676 --7.38671 -28.3599 7.35999 --7.8555 -27.5988 6.95629 --8.35456 -26.8653 6.42789 --8.28665 -26.0962 5.80234 --9.23205 -26.4384 5.87059 --9.51788 -26.1555 6.81829 --9.07878 -26.6719 7.53198 --9.28952 -26.0168 8.26427 --9.65753 -25.2936 8.82026 --9.50596 -24.2894 8.49566 --8.83624 -24.4706 7.83024 --7.95976 -24.055 7.97713 --7.88607 -23.2767 7.33717 --7.42865 -22.7217 6.70699 --8.09596 -23.0572 6.00346 --8.95418 -23.473 6.39012 --9.3165 -24.2745 6.94998 --10.2881 -24.3344 6.97775 --10.7448 -25.1476 7.23885 --11.5631 -25.0172 6.8082 --12.2475 -24.3676 7.16706 --13.0819 -24.6389 7.5666 --14.0012 -24.3454 7.47721 --14.3827 -23.8045 8.26867 --14.0679 -24.0224 9.24947 --13.8202 -23.0809 9.06259 --13.4141 -22.1905 8.95065 --12.7452 -22.7677 8.52214 --11.8881 -22.2578 8.43814 --12.5483 -21.4479 8.46872 --12.851 -21.4677 7.49163 --12.9582 -20.536 7.69096 --13.825 -20.7836 7.25713 --14.2753 -20.2822 6.55418 --13.5163 -19.7728 6.68312 --12.7233 -19.3739 6.36414 --12.2661 -20.2379 6.45753 --11.5988 -19.9514 7.11634 --10.7939 -19.5645 7.50264 --10.1618 -20.1686 7.08363 --9.9247 -20.4212 6.18356 --10.2284 -19.5664 5.64438 --10.5442 -18.6805 5.09204 --10.1762 -18.2118 5.97434 --10.8134 -17.6876 6.54978 --11.2323 -16.7288 6.48077 --11.3677 -16.3823 7.35604 --11.1453 -16.7198 8.30394 --12.0877 -16.6145 7.9436 --12.9975 -16.6557 7.45222 --12.9982 -17.2788 8.20977 --13.5021 -17.6291 7.44686 --13.4891 -18.5064 7.05224 --14.1053 -17.9478 6.47906 --14.6324 -18.1926 5.67485 --15.5372 -18.696 5.69861 --15.6554 -17.7038 5.57472 --15.8988 -17.0734 6.30473 --15.2031 -16.5114 5.78592 --15.328 -16.5237 4.87456 --14.4384 -16.1358 4.979 --13.738 -16.281 5.7085 --13.1559 -15.553 5.9372 --14.107 -15.3993 6.05629 --14.5699 -15.0644 6.81135 --14.1732 -14.1299 6.98683 --13.9006 -14.8216 7.69782 --14.8362 -15.0377 7.73358 --15.2494 -15.8888 8.02317 --15.441 -16.023 7.08581 --16.2723 -16.1634 6.61066 --16.2955 -15.4056 5.97924 --16.152 -15.8768 5.0707 --17.1057 -15.7198 4.79409 --17.7617 -15.9428 5.45625 --18.0114 -16.286 4.60124 --17.1727 -16.8631 4.68151 --17.6949 -17.623 5.17391 --17.2023 -18.4895 5.26712 --17.047 -18.0075 6.11938 --17.9232 -18.2383 6.53618 --17.1476 -18.8953 6.88663 --17.9367 -18.8557 7.52722 --18.8318 -18.9422 7.14218 --19.7401 -19.3098 7.28826 --19.1996 -19.8847 7.9638 --18.5398 -20.3548 8.51733 --18.1975 -20.754 7.7049 --17.662 -21.0949 8.45369 --16.7077 -20.7471 8.66188 --16.2248 -21.3278 8.01383 --15.2823 -20.8271 8.07027 --14.8112 -19.9347 7.80203 --15.212 -18.994 8.21173 --15.3186 -18.6193 9.13512 --14.9647 -17.7391 9.35845 --15.2644 -18.0987 10.2124 --14.375 -18.3946 10.7023 --13.3405 -18.1941 10.8595 --12.6917 -18.8627 11.2491 --13.0693 -19.5194 10.5889 --13.2702 -20.422 10.9583 --12.5535 -20.6783 10.3192 --12.1998 -21.6036 10.7328 --12.5562 -22.3532 11.3133 --13.354 -22.4882 12.0326 --13.9429 -22.8689 12.7318 --13.0382 -23.2082 13.0815 --12.4436 -23.428 12.3464 --11.7385 -23.0571 11.6751 --11.4078 -22.9099 10.7626 --10.5413 -23.2801 11.1334 --10.2565 -24.2312 11.2577 --9.68239 -24.1788 12.0454 --10.3905 -23.4431 12.2075 --9.90236 -23.1593 13.028 --9.16788 -22.5631 13.2756 --9.15498 -21.6045 13.3775 --10.104 -21.3457 13.3369 --9.89748 -21.2044 14.3275 --9.23217 -20.4627 14.3614 --8.51968 -20.2167 15.0205 --7.68666 -20.3247 14.444 --7.92769 -20.3738 13.4745 --8.39157 -20.2988 12.5319 --8.83479 -19.4594 12.1655 --9.6842 -18.8926 11.9347 --10.2479 -19.4202 12.5913 --10.5801 -20.2817 12.907 --9.79529 -20.475 12.3211 --9.67152 -20.814 11.401 --9.00982 -20.3376 10.8706 --8.4768 -21.1685 10.6208 --7.67661 -21.0306 11.2776 --6.99726 -21.0987 11.9833 --6.53079 -21.9344 12.2905 --7.06129 -22.6589 11.8483 --7.50473 -23.1309 11.0706 --7.56649 -23.5013 10.1628 --8.16134 -22.7726 10.3414 --8.41355 -22.1358 9.63778 --7.63565 -22.068 9.02319 --7.02765 -21.8009 8.27645 --6.54382 -21.4861 7.44843 --6.56549 -20.6385 6.94967 --6.94432 -19.8355 7.3074 --7.21638 -19.9444 8.27236 --7.58838 -20.2023 9.16827 --8.4904 -20.4526 8.84445 --8.15222 -21.077 8.21029 --8.96232 -21.7121 8.00589 --9.52266 -22.4849 7.61783 --9.62458 -22.5674 6.63579 --10.018 -21.6277 6.55751 --10.616 -22.1384 7.2223 --11.2484 -22.0098 6.36159 --11.2696 -21.0791 5.91874 --12.1994 -21.4702 5.76509 --12.8321 -21.6355 4.97413 --13.1821 -21.5384 4.06886 --14.0043 -21.1221 3.71267 --13.7598 -20.6485 2.95362 --14.6706 -21.0981 2.80594 --15.3308 -21.0423 3.52278 --16.0334 -20.3948 3.16527 --15.6037 -20.7701 2.34816 --15.4398 -21.0736 1.37482 --14.5664 -20.7507 0.9463291 --14.2682 -20.8852 0.01858372 --13.5598 -21.3331 -0.5194279 --13.3889 -21.3806 -1.53008 --13.221 -20.4881 -1.12524 --13.3949 -19.7353 -1.7655 --12.4829 -20.0615 -2.02771 --12.6649 -19.8074 -2.93458 --12.7942 -20.3404 -3.8572 --12.9722 -19.3794 -3.84331 --13.776 -19.6413 -4.40887 --13.1151 -20.2232 -4.85247 --12.2432 -20.6669 -4.95343 --12.8731 -20.819 -5.68872 --12.8724 -20.5833 -6.65003 --12.1177 -20.7313 -7.23155 --11.9441 -19.7531 -7.05954 --11.224 -19.495 -7.71541 --10.856 -19.1028 -8.52595 --11.3479 -19.8051 -8.9675 --10.7873 -20.3108 -9.7458 --11.0878 -20.6928 -10.5823 --11.6754 -21.5731 -10.7885 --12.4922 -21.2441 -11.1545 --12.6379 -20.2787 -10.9958 --13.2944 -19.9427 -10.3066 --13.278 -19.0142 -10.4932 --12.8489 -18.325 -9.94689 --13.1326 -17.6801 -9.21585 --12.6 -16.8763 -9.5432 --12.5673 -16.5999 -10.4984 --12.3289 -16.7772 -11.4412 --11.6131 -16.0952 -11.3532 --11.9656 -15.3665 -10.8125 --12.2511 -14.9777 -9.96247 --13.0461 -15.0876 -9.38049 --13.8361 -15.1606 -8.79472 --14.1214 -14.8897 -7.90009 --14.5047 -15.2207 -7.13997 --14.8039 -16.0133 -6.65692 --13.8165 -16.0261 -6.58335 --13.7425 -16.9206 -6.17175 --13.8782 -17.721 -6.69159 --14.4253 -18.263 -7.3693 --14.7873 -19.2154 -7.64236 --14.4434 -19.1845 -6.64762 --15.3359 -18.5956 -6.70453 --16.1349 -19.0441 -7.17505 --16.7457 -18.9961 -7.89677 --16.503 -19.9239 -8.22841 --15.9415 -19.8744 -9.02668 --15.995 -20.8236 -9.17704 --15.5528 -21.0666 -10.0479 --14.7764 -21.6959 -10.0796 --14.0092 -22.3424 -10.0379 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5.48093 --11.9149 5.46017 6.08186 --12.8005 5.40061 6.4296 --13.0807 4.89487 5.63728 --13.621 4.50336 6.23903 --13.6097 3.6563 5.63557 --14.1386 2.78433 5.72102 --14.7738 3.25107 6.34383 --14.9097 2.79043 7.17578 --15.796 3.09873 7.54928 --15.9473 4.11107 7.73067 --15.0869 3.79916 8.22323 --14.3965 3.38305 8.80668 --13.8068 2.63716 8.42092 --13.7394 2.79194 7.41173 --12.7473 2.7407 7.54516 --13.0681 1.86228 7.7641 --13.4419 1.17769 7.02783 --13.7117 1.34211 6.10247 --13.6134 0.3240039 5.78509 --14.3406 -0.05361427 6.34564 --14.8288 -0.1119711 7.13977 --15.2968 0.1123499 8.04979 --14.5568 0.4393679 8.58934 --14.1493 1.12858 9.14711 --13.4485 0.5788939 8.78103 --12.4863 0.5617279 8.46262 --12.1899 1.36656 8.90693 --11.2493 1.21452 8.60203 --11.4785 1.46627 7.6622 --10.9225 2.22764 7.38696 --10.4154 1.34779 7.29626 --9.89205 2.16592 7.63292 --9.44254 2.85217 7.06337 --9.43421 1.95681 6.54825 --9.0842 2.46779 5.78483 --8.88354 3.48261 5.64114 --9.21494 4.25375 5.22915 --9.01866 4.60854 4.29529 --8.63661 3.87097 3.68728 --9.1384 3.64763 2.78767 --9.30456 2.7955 2.22956 --9.45433 1.80527 1.92864 --8.63877 2.0875 2.45126 --8.61315 2.19098 1.45455 --8.35515 1.38131 0.8427641 --8.25447 0.9756569 1.79137 --7.68088 0.2944719 1.42081 --6.84013 0.3388589 0.8719101 --6.01135 -0.06096017 1.28423 --5.93933 0.09975353 2.30953 --6.68531 -0.4572251 1.94505 --7.18932 -1.20412 2.41098 --7.5843 -1.8185 1.62495 --7.23387 -1.84713 0.6847041 --6.302 -2.28609 0.6344571 --5.52941 -2.13219 1.3005 --5.4779 -1.28709 1.87646 --6.20941 -1.93287 2.2536 --6.62967 -2.553 2.88679 --7.02854 -3.16343 3.54892 --7.99486 -3.3656 3.82128 --8.15122 -3.90975 2.99702 --7.29322 -4.33651 2.83366 --6.79101 -5.20174 3.05847 --6.09105 -4.98455 2.43387 --5.73687 -5.2648 3.34214 --5.34191 -4.65067 3.98402 --5.15339 -3.85842 4.57996 --4.23012 -3.72544 4.22188 --3.95078 -2.83416 3.80795 --3.07631 -3.20513 4.12576 --3.44236 -3.81631 3.46795 --3.9209 -4.05829 2.59333 --4.64418 -3.69999 2.02868 --5.49073 -3.30092 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5.92514 -10.4956 --12.1423 5.80124 -11.326 --12.121 6.78778 -11.0987 --12.9143 6.93877 -11.697 --13.7314 6.65583 -12.1695 --13.8064 6.86468 -13.1514 --13.2637 7.62414 -12.8685 --12.2831 7.67504 -13.3531 --11.6904 8.43474 -13.7593 --12.0608 9.03903 -14.4133 --11.5834 9.73436 -15.0589 --12.1293 9.73247 -15.9326 --11.7453 10.6302 -15.642 --12.5464 11.047 -15.9865 --12.3475 10.8125 -16.9538 --13.1472 11.1476 -17.3175 --13.6442 11.9611 -17.0824 --12.8392 12.0561 -16.4647 --12.0166 12.393 -16.1229 --11.0605 12.3799 -16.6323 --10.9556 11.8423 -15.7424 --10.2583 11.8322 -15.0049 --11.224 11.6336 -14.7944 --11.5951 11.2502 -13.9739 --12.3023 11.45 -13.3081 --12.3345 11.6866 -12.3658 --13.1079 11.075 -12.2309 --13.4915 10.2274 -12.6637 --13.9188 10.0896 -11.8006 --14.0852 9.13709 -11.7264 --13.3136 8.6988 -11.2906 --13.6979 7.85792 -10.9444 --14.4628 7.33085 -10.5084 --14.3394 7.93284 -9.82093 --13.7403 8.63743 -9.39324 --13.6749 9.02866 -8.51969 --14.2466 9.85769 -8.09473 --15.0836 9.81678 -8.61682 --14.7824 9.02324 -8.08384 --14.9954 8.61194 -8.98459 --15.4318 8.67989 -9.83931 --15.6635 7.77898 -9.81967 --16.3547 8.28874 -10.3913 --16.9455 7.83206 -11.0389 --17.0301 7.92894 -12.0886 --16.2011 8.47434 -11.7819 --15.974 9.03886 -11.0466 --15.1708 9.64433 -11.4407 --14.8726 9.51973 -12.3924 --15.5324 10.233 -12.5667 --14.7328 10.7865 -12.4438 --14.69 11.5594 -13.078 --14.3531 12.1719 -12.3641 --13.9589 13.0281 -12.1023 --14.9837 12.9134 -11.8865 --15.4448 12.0428 -11.568 --15.4775 11.0169 -11.4223 --15.1675 11.535 -10.6669 --15.1375 10.9264 -9.7921 --14.5869 10.7295 -8.96828 --14.0051 11.4569 -8.65929 --13.5895 12.3339 -8.96034 --13.5141 13.3618 -8.746 --13.1248 13.5992 -9.63298 --12.9543 12.9999 -10.4035 --13.8496 13.2688 -10.8454 --14.1702 13.8267 -11.6444 --13.646 14.6446 -11.4633 --12.7604 14.3025 -11.8635 --12.7109 14.4936 -10.8549 --11.9455 14.708 -10.3541 --11.4454 14.3017 -11.0809 --10.9867 13.5549 -10.4297 --11.3193 12.6755 -10.2586 --10.8129 12.2093 -9.47412 --9.87492 11.9178 -9.40351 --9.50433 12.255 -8.51083 --9.41779 12.6206 -7.61336 --10.3854 12.869 -7.89155 --9.77932 13.4831 -8.34283 --9.34388 14.1003 -8.86351 --8.91205 14.9276 -9.10934 --8.34379 14.9026 -8.19351 --8.72096 15.6074 -7.55903 --9.23897 16.3911 -7.58802 --9.89541 17.0091 -7.14479 --10.1028 17.6491 -7.87931 --9.55659 17.1494 -8.55461 --9.88228 16.478 -9.24285 --10.3345 15.8526 -8.50764 --11.0622 16.312 -9.02452 --11.768 16.6231 -9.71404 --11.035 16.85 -10.2847 --11.0852 17.8233 -10.1868 --10.7931 18.2904 -11.017 --10.8778 18.6324 -11.977 --9.90642 18.8547 -12.0391 --9.3158 19.4724 -12.6368 --9.3935 20.0821 -11.6985 --8.96496 20.0166 -10.796 --8.10923 19.4685 -10.6281 --7.96916 18.4187 -10.5128 --7.66358 17.8827 -9.72894 --8.64395 18.0088 -9.77337 --8.42178 17.6101 -10.7238 --8.84358 17.7411 -11.5549 --8.09848 18.1395 -12.0981 --8.12608 17.1816 -12.1503 --7.73869 16.3987 -12.5357 --8.56562 16.2134 -11.9648 --9.20255 15.3641 -11.7726 --10.1144 14.9641 -11.8351 --10.8043 15.6149 -11.3459 --11.0416 16.6221 -11.5991 --11.9965 16.93 -11.9481 --11.7907 16.2391 -12.643 --11.019 16.1459 -13.2435 --11.3424 16.9234 -13.8054 --12.2293 16.6471 -13.4913 --12.8466 16.9463 -14.3352 --13.5462 17.582 -13.897 --12.9279 18.0186 -14.5581 --13.2302 18.6221 -13.857 --13.6477 19.3211 -13.3342 --13.076 19.8372 -12.6638 --12.2211 19.8471 -12.1552 --12.3387 20.7215 -12.5581 --13.1613 20.9466 -12.9803 --14.0885 20.6239 -12.8002 --14.8475 21.2154 -12.9402 --15.1789 21.2769 -13.8733 --14.5499 20.7825 -14.4527 --14.5058 20.3139 -15.3127 --13.7783 20.2632 -15.961 --13.0518 19.6639 -16.2813 --13.2409 20.496 -16.8483 --13.1642 21.4637 -16.8193 --12.5436 22.2172 -17.1356 --12.6471 23.2191 -16.9373 --12.4117 23.911 -17.6622 --12.0578 23.2736 -18.4592 --11.5811 23.9834 -19.141 --11.4354 24.1089 -20.0668 --10.7445 23.4248 -19.8052 --10.0787 24.0327 -20.1635 --9.6097 23.4547 -19.5119 --9.90029 22.5059 -19.2356 --10.0523 22.298 -20.113 --9.3344 21.7811 -20.5119 --9.07794 22.4998 -21.1212 --9.21124 21.8883 -21.876 --9.42316 21.2658 -22.6151 --9.73967 22.187 -22.7585 --10.1656 23.1774 -22.7186 --9.77654 24.1314 -22.4445 --8.9759 24.7109 -22.3077 --8.25412 24.6316 -21.6857 --7.27427 24.7619 -21.6247 --6.54359 25.2959 -21.1284 --6.65122 26.2115 -20.8181 --6.14855 26.905 -21.3859 --5.35633 26.6836 -21.8795 --4.72694 25.9405 -21.8735 --4.52641 26.8928 -21.5523 --4.02404 27.6726 -21.2319 --3.43662 27.6983 -20.4234 --3.49027 26.9503 -19.898 --4.45253 27.2177 -20.1739 --4.78603 26.6204 -19.3563 --4.79965 25.6812 -19.1674 --4.33611 25.7883 -20.0774 --3.97427 25.2573 -20.8591 --3.16291 25.6841 -20.4838 --2.70715 25.7557 -19.6281 --3.34466 25.334 -18.9918 --3.24672 24.5092 -19.5742 --3.14685 23.9516 -20.3831 --2.29345 24.436 -20.5106 --2.2565 24.0397 -21.4706 --3.24449 24.1482 -21.6721 --3.57164 24.0784 -22.6893 --2.95838 23.6687 -23.3418 --2.0237 23.5581 -23.6042 --2.15702 22.6904 -24.1579 --2.88044 22.2207 -23.6289 --3.33475 22.6366 -24.5129 --3.98398 22.8689 -23.7803 --4.91275 22.6509 -23.2302 --5.393 22.5389 -24.1259 --5.68906 23.5321 -24.088 --6.19553 24.3429 -24.5565 --7.0294 24.0385 -25.0881 --6.82001 23.5032 -24.2645 --7.56611 22.9496 -24.6594 --8.4883 22.877 -24.2504 --8.59055 22.0901 -24.7802 --8.3167 21.6662 -25.6681 --7.68023 21.1118 -26.1844 --7.8354 20.1774 -25.8419 --8.42681 20.0461 -26.664 --8.18065 19.0552 -26.6916 --7.51311 18.5187 -26.1717 --7.07185 19.4411 -26.1841 --6.50884 20.2265 -25.959 --5.84644 20.9367 -26.0056 --5.39991 20.0602 -25.7313 --4.89503 19.3826 -25.1075 --4.02356 19.6633 -24.7456 --4.51957 19.6615 -23.9052 --4.38959 20.619 -23.8046 --4.36685 21.2171 -24.5208 --4.49771 20.6147 -25.367 --4.05613 20.2195 -26.1561 --4.26248 20.6057 -27.0956 --3.31589 20.7395 -27.4278 --2.41163 20.7148 -27.7637 --1.92951 21.2675 -28.2867 --0.922388 21.2329 -28.2031 --0.08968983 20.8633 -27.8661 -0.579416 21.4294 -28.3143 -1.42354 21.8358 -27.9173 -2.23043 21.2793 -27.8389 -1.98013 20.284 -27.6042 -1.8996 19.3417 -27.2977 -2.36922 18.7285 -26.708 -3.17338 19.2594 -26.3534 -2.84205 18.4889 -25.8574 -2.88698 17.6027 -26.2286 -3.00777 17.4275 -25.2488 -3.63211 18.1352 -24.8896 -2.80852 18.7262 -24.7551 -2.14802 18.8269 -23.9294 -2.64452 19.5556 -23.3938 -1.99671 20.2875 -23.5477 -2.26555 19.8358 -22.6511 -2.19094 20.2373 -21.7118 -2.10536 20.9834 -21.0004 -1.90887 21.5993 -20.2119 -0.972559 21.8702 -20.3211 -0.279601 21.4791 -19.7057 --0.705841 21.6374 -19.7776 --0.438877 22.2127 -19.0309 --1.2557 22.7447 -19.1901 --1.60909 22.578 -18.2801 --1.71428 22.3257 -17.3105 --1.59912 23.2839 -17.1272 --2.48515 23.4746 -17.6534 --2.256 24.0985 -16.8998 --3.26995 24.2466 -16.8581 --4.06595 24.8947 -17.131 --5.04625 25.1263 -17.3091 --5.86078 25.068 -16.7632 --6.41083 25.7097 -16.3225 --6.93115 25.2073 -15.6727 --7.09152 24.8627 -16.5868 --7.66076 24.5221 -17.4461 --7.98287 25.3591 -16.912 --8.91029 25.0829 -17.1944 --9.54724 25.2852 -17.9858 --9.38031 24.7345 -18.7444 --8.45275 24.6249 -18.4158 --7.71621 24.2433 -19.058 --6.89109 24.6139 -18.7758 --6.06184 24.7097 -19.3217 --5.63641 24.0331 -18.6887 --4.87343 23.3651 -18.2794 --4.12726 22.7446 -18.3242 --3.87981 21.9268 -17.6624 --3.31338 21.3461 -17.136 --2.59596 21.7727 -16.6364 --1.74225 21.4149 -16.3054 --1.48782 22.223 -15.7457 --1.9112 22.6999 -14.9424 --1.69264 22.3421 -14.0948 --1.52592 21.284 -14.0444 --0.679564 20.6696 -14.1256 --0.743139 20.4553 -15.1513 -0.228292 20.1203 -14.8937 -0.384682 21.1527 -14.9868 -1.32462 20.7329 -14.7043 -2.02934 20.1062 -14.8325 -1.22964 19.9941 -15.4352 -1.74351 19.9673 -16.2447 -1.76725 20.7604 -16.8306 -1.83915 20.4504 -17.772 -1.09727 19.9095 -17.3408 -0.178765 20.3928 -17.525 --0.765846 20.2346 -17.8901 --1.40564 19.5188 -17.7863 --1.81134 18.8542 -18.4161 --2.76669 18.9306 -18.5772 --2.75645 18.3511 -19.3725 --3.24746 17.841 -20.1006 --2.86227 17.3824 -20.8545 --2.7866 17.2876 -21.9126 --3.70177 17.1064 -22.0908 --4.62685 17.3987 -21.909 --5.56296 17.7387 -22.2044 --6.13527 17.4277 -21.4118 --6.48379 16.6517 -20.9178 --6.21196 15.7736 -20.5809 --6.39129 16.5155 -19.9413 --5.69978 17.2098 -19.6148 --4.74718 17.4475 -19.9659 --5.08473 17.4052 -20.8509 --4.13209 17.7419 -21.0555 --4.38059 18.616 -21.4297 --4.84587 18.7286 -22.3187 --5.81624 18.7224 -22.5462 --6.30509 19.5408 -22.7177 --7.09012 19.6783 -23.2878 --7.65822 18.9128 -23.7005 --8.19639 18.8836 -24.5589 --8.94636 18.822 -23.9591 --9.1262 18.1071 -24.6472 --8.62223 17.6387 -25.2888 --8.879 16.6541 -25.4349 --9.84046 16.2638 -25.3929 --10.5389 16.6681 -24.7457 --11.3337 16.9714 -25.1467 --11.6457 17.6255 -24.4843 --11.2794 17.559 -23.5804 --10.475 16.9619 -23.1827 --10.255 17.0667 -22.2102 --10.4036 18.0419 -22.1949 --10.9966 17.8599 -21.4517 --11.2797 18.8102 -21.4447 --11.9142 19.0787 -20.7627 --12.5144 19.5275 -21.409 --12.2066 19.965 -22.2321 --12.5156 20.552 -23.001 --12.5045 21.187 -22.2053 --12.7417 21.7502 -21.4423 --12.8964 22.7084 -21.3866 --13.9131 22.681 -21.8258 --14.3758 22.2431 -21.0263 --14.8647 23.0525 -21.0359 --14.5584 22.8218 -20.1286 --14.7985 22.0132 -19.6184 --14.4688 22.6363 -18.8827 --14.0488 23.0163 -18.0261 --14.886 22.7135 -17.6643 --15.4933 22.7031 -16.8333 --16.4472 22.6861 -16.6845 --16.9297 23.4613 -17.0486 --17.4553 23.1975 -16.1974 --17.4384 22.1895 -16.1858 --17.7671 21.8853 -17.0631 --18.1505 22.7583 -17.3282 --19.1199 22.9503 -17.492 --18.9713 23.4582 -18.3745 --18.7788 24.0348 -17.5689 --18.8353 24.8945 -17.0022 --17.931 24.8506 -16.5234 --18.3413 25.4879 -15.8873 --18.9195 26.2724 -15.6417 --19.5567 26.0758 -14.9093 --20.2492 25.3409 -14.9651 --20.1547 24.3467 -14.8352 --20.3806 23.4084 -14.4959 --21.2508 23.0048 -14.1167 --20.608 23.3982 -13.4364 --21.135 24.224 -12.9775 --21.082 24.165 -11.9555 --21.078 25.0963 -12.2913 --20.4379 25.7596 -12.3275 --20.8087 25.6697 -11.4048 --21.2058 26.5472 -11.1733 --21.3568 27.4252 -11.5125 --21.6976 28.2583 -11.0988 --21.2907 29.0528 -11.3912 --21.3143 29.9547 -10.904 --21.1055 29.2174 -10.2362 --21.5275 29.0688 -9.38615 --21.4881 28.3554 -8.66938 --20.8954 27.9523 -7.94807 --20.7617 27.8161 -7.00101 --20.0983 28.0024 -6.21194 --19.8757 28.2517 -7.16327 --19.2405 28.8017 -6.59631 --18.9174 28.1814 -5.8509 --19.0103 27.216 -5.65812 --18.1281 26.8665 -5.3782 --17.8572 26.7595 -6.27854 --17.1569 26.0102 -6.12834 --17.4746 25.3195 -5.53645 --17.9898 24.5048 -5.77223 --18.6454 25.1992 -6.01774 --19.0855 25.2177 -6.90051 --18.682 24.3913 -7.28745 --18.0553 24.8679 -7.95185 --17.6638 24.8329 -8.8879 --18.3294 25.5536 -8.91988 --18.4088 24.8576 -9.68244 --18.586 24.026 -10.1039 --17.9249 23.6456 -10.7845 --17.0516 24.0411 -11.0483 --16.5017 23.3233 -10.6564 --16.3561 22.41 -11.0781 --17.0744 22.0984 -11.7084 --18.0378 22.3456 -11.6975 --18.6827 21.5415 -11.3946 --18.3013 21.6857 -10.4365 --18.5177 20.7327 -10.6681 --18.4506 20.191 -9.87382 --18.3471 21.0885 -9.4306 --18.9093 21.8011 -9.16562 --19.7787 21.7505 -9.6283 --20.6002 21.7779 -9.23764 --21.2625 21.3139 -9.87976 --22.0529 21.9663 -9.95112 --22.1166 22.6007 -9.17604 --22.5304 23.2615 -8.56953 --23.3 22.5608 -8.70092 --23.8527 21.702 -8.40181 --23.1102 21.3415 -8.91992 --22.3285 20.7602 -8.78978 --22.2323 19.857 -8.353 --21.9189 18.8744 -8.26196 --21.2515 18.1592 -8.406 --20.9144 18.3185 -9.26767 --20.2254 18.4852 -9.946 --19.5078 18.9801 -10.4429 --19.5167 18.8383 -11.4589 --18.8223 19.5437 -11.6419 --18.7482 19.5817 -12.6358 --18.0227 19.8982 -13.2685 --17.9326 19.7366 -14.218 --18.8692 20.0523 -14.2485 --18.6917 20.6717 -14.9964 --19.1649 21.4311 -15.4676 --19.2534 20.6509 -16.0826 --19.8237 19.9375 -16.4357 --19.1954 20.2994 -17.1942 --20.1831 20.3139 -17.5205 --20.9911 19.7129 -17.9003 --20.4916 18.7791 -17.922 --19.7263 18.3784 -18.3821 --19.7377 19.1666 -18.9322 --19.0996 18.4747 -19.3618 --18.1837 18.9355 -19.2861 --18.391 19.6242 -18.5737 --17.5957 19.9307 -17.9814 --16.8431 19.6886 -17.4423 --16.8194 20.3625 -16.7043 --16.3663 19.4509 -16.5989 --15.4786 18.9334 -16.7035 --15.3092 18.0174 -16.3338 --15.7429 17.1098 -16.1361 --16.5245 17.6533 -16.3658 --16.8815 17.0972 -17.1226 --17.583 16.4027 -16.8388 --17.2917 15.4887 -16.6956 --16.5927 16.1753 -16.368 --16.8966 15.5209 -15.6342 --17.6566 16.0222 -15.2716 --17.4462 16.9166 -15.5493 --16.473 17.0864 -15.3048 --16.2915 17.8754 -14.7387 --17.1547 17.5974 -14.3945 --17.3836 18.3211 -13.8207 --18.3659 18.255 -14.044 --18.9548 17.5688 -14.4273 --18.5931 16.6554 -14.6458 --18.763 16.2806 -15.5964 --18.2192 15.6625 -16.093 --18.6562 16.1156 -16.7741 --19.3915 15.6097 -17.1961 --19.1605 14.5608 -17.1772 --18.3917 13.8977 -17.1245 --17.7561 13.6735 -17.8765 --17.0842 13.5022 -17.198 --16.5036 12.7112 -17.4272 --15.9118 13.4112 -17.6533 --15.1072 13.3128 -17.0732 --14.511 12.5122 -17.1067 --14.1634 13.0431 -17.8051 --14.537 12.7238 -18.6061 --13.7921 13.4773 -18.6616 --13.327 14.2591 -19.0998 --13.1053 13.8357 -19.9241 --13.2167 12.9288 -20.3814 --13.5809 12.5038 -21.0877 --12.6369 12.4815 -21.2536 --13.2132 11.8524 -21.6836 --13.5629 12.3368 -22.5119 --13.3936 12.4595 -23.5634 --12.8153 13.3182 -23.622 --12.6197 14.1346 -22.9946 --12.5796 13.5425 -22.2309 --12.6147 13.7285 -21.2203 --11.8391 13.7961 -20.6729 --11.098 14.4858 -20.6641 --10.4501 15.1228 -20.2752 --10.8671 15.6371 -19.5243 --10.1616 16.2579 -19.1302 --10.4056 17.1487 -18.8327 --9.5936 17.2362 -18.1701 --9.15413 17.6697 -18.9167 --9.91365 18.2464 -19.0658 --9.91894 18.2469 -20.0817 --8.9767 17.9107 -20.2262 --8.62208 18.6668 -19.8859 --8.10516 19.0714 -19.1382 --8.4135 19.9056 -18.6176 --7.51944 20.1954 -18.2364 --7.73067 21.129 -18.5238 --7.89111 20.8226 -19.513 --7.09605 21.0392 -20.053 --6.32802 21.3295 -20.622 --6.17189 20.4461 -21.1387 --5.44292 20.5008 -21.7746 --5.72821 21.3836 -21.4194 --5.91619 22.3155 -21.1032 --5.32545 22.0619 -20.2886 --5.57911 21.7088 -19.4318 --6.64238 21.7151 -19.3333 --6.42805 22.1402 -18.5104 --6.39052 22.6156 -17.6179 --6.45965 22.9552 -16.6638 --6.85692 22.6823 -15.8675 --7.82127 22.5429 -16.0288 --7.72525 21.934 -16.831 --7.34732 21.2336 -16.157 --7.34853 20.6421 -15.3204 --8.34664 20.4928 -15.1199 --9.18492 20.4306 -15.5828 --9.78814 19.8163 -16.095 --9.57579 19.9918 -17.0262 --8.95784 20.6611 -17.5431 --8.95119 21.5849 -17.3349 --9.00486 21.3433 -16.4091 --9.92302 21.5234 -16.1066 --10.1711 22.2567 -16.7326 --10.5909 23.0654 -16.4196 --11.1981 22.9869 -15.7007 --11.4304 22.3251 -14.9874 --12.4792 22.5263 -14.9055 --12.1108 22.0145 -14.1324 --13.0069 21.4681 -14.0622 --13.3425 22.036 -13.2905 --14.1079 22.5278 -13.6366 --15.0095 22.7575 -13.2273 --15.3384 23.681 -13.1197 --15.959 23.6504 -12.3366 --15.8609 24.3801 -11.7011 --14.8786 24.4823 -11.5535 --14.2846 25.2791 -11.208 --13.4996 25.9202 -11.4407 --12.9262 26.7071 -11.5314 --12.3071 26.8692 -10.7963 --11.5622 27.5212 -11.0253 --10.9882 28.2486 -11.2888 --10.3941 27.5025 -11.6372 --10.5639 26.7779 -12.2363 --10.898 26.7859 -13.166 --9.95706 26.7578 -13.5291 --9.81758 26.0716 -14.3025 --9.71486 25.6984 -15.2364 --10.3761 25.055 -14.9765 --11.3496 25.129 -14.5475 --11.5316 24.289 -14.1536 --12.391 24.4356 -13.6826 --12.337 24.2292 -12.672 --13.1242 24.8186 -12.7432 --13.0318 25.5835 -13.2752 --13.904 25.1778 -13.4806 --14.897 25.2101 -13.4445 --14.809 25.0855 -12.4429 --15.2903 25.9466 -12.4582 --15.053 26.8761 -12.4189 --15.2812 27.2016 -11.4913 --15.3351 26.2812 -11.1775 --16.0617 25.616 -10.8492 --16.0032 25.1854 -9.99845 --16.1285 25.5489 -9.04365 --15.8078 26.3847 -9.44892 --16.1391 26.5524 -8.49049 --16.1832 27.0683 -7.69951 --15.4427 27.5391 -8.11986 --14.6918 28.2627 -7.97198 --14.2284 28.3085 -8.8646 --13.6451 29.0907 -9.13281 --12.9748 28.4782 -8.75857 --12.2486 28.0951 -9.4765 --11.5454 28.2528 -8.78302 --10.633 28.2504 -8.45806 --10.186 28.4538 -9.32573 --10.2765 27.6491 -9.92267 --9.40239 27.8343 -9.68725 --9.40993 26.8368 -9.65988 --8.42934 26.7872 -9.35304 --7.58915 26.7174 -9.8157 --8.3341 26.7774 -10.5435 --8.01295 27.6919 -10.735 --7.32195 28.3 -10.9202 --6.89106 28.3345 -11.8235 --7.00012 28.0228 -12.7399 --6.50072 28.9055 -12.7716 --6.38786 28.8971 -13.7371 --5.91539 29.0708 -14.5948 --5.34064 28.3723 -14.3382 --4.59722 28.6356 -13.6717 --5.11382 27.8475 -13.2373 --4.80814 26.9477 -13.1581 --4.04938 26.2223 -13.3405 --3.36292 25.4816 -13.1822 --3.58533 24.546 -12.9209 --3.49651 23.6117 -12.8316 --3.68158 23.511 -13.7937 --3.736 24.4278 -14.1601 --2.89986 24.087 -13.8382 --1.90157 24.12 -13.6564 --1.02048 24.6681 -13.6493 --0.618797 25.5464 -13.5999 -0.227835 25.6452 -14.1878 -0.993462 26.2216 -14.0015 -0.982784 27.1191 -14.4854 -1.26824 28.006 -14.9575 -0.931845 28.6786 -14.334 -1.79264 29.1347 -14.3002 -2.80076 29.3221 -14.5685 -2.83231 30.206 -15.0177 -2.86297 30.7271 -14.1903 -2.42485 31.0256 -13.3156 -2.36078 31.0829 -12.3558 -1.37177 30.6735 -12.2671 -0.514087 30.0633 -12.1655 -0.546746 29.165 -12.568 --0.08639763 28.6649 -11.9709 --1.02798 28.3833 -11.8806 --0.607485 27.6295 -12.3139 -0.05152617 27.5321 -13.0036 -0.771882 28.1804 -13.2704 -1.56261 28.6007 -12.8092 -1.817 27.818 -12.1854 -1.55247 27.2198 -11.4174 -0.652395 26.9853 -11.0497 -0.518275 25.9693 -10.8833 --0.02905953 25.1009 -10.7926 --0.449576 24.7718 -11.641 --1.29751 24.8414 -11.2169 --1.54881 24.0928 -11.8488 --2.46114 24.0608 -11.6715 --2.79427 23.1107 -11.6258 --2.93695 22.8085 -10.6563 --3.14385 23.638 -10.1544 --3.76922 23.8345 -9.47365 --3.47175 23.137 -8.86847 --2.84627 23.8544 -8.56338 --2.73572 23.7725 -7.61683 --2.39551 24.7604 -7.64407 --2.22387 25.52 -7.00309 --2.32173 26.3907 -6.5404 --1.61036 26.6172 -5.96735 --2.26756 26.3504 -5.18927 --2.78497 25.9674 -4.44158 --3.72655 26.1852 -4.60136 --4.07239 25.3857 -4.19268 --4.46312 26.322 -3.964 --4.59394 25.7484 -3.16226 --4.38522 24.7752 -3.04061 --5.08541 24.3265 -3.7155 --5.0262 24.1421 -4.68081 --5.95318 24.282 -5.01652 --5.76498 25.26 -4.99598 --6.72967 25.1512 -4.52696 --7.14742 24.8176 -5.36489 --7.59333 25.6694 -5.05452 --8.24176 25.1675 -5.58518 --8.35875 25.556 -6.50822 --8.55512 24.6626 -6.81904 --8.88901 24.4082 -5.86374 --9.79949 24.7059 -5.72231 --10.157 24.5206 -6.65131 --10.7042 25.3713 -6.64679 --9.94041 25.8535 -7.04461 --9.33635 25.8341 -6.22062 --9.26124 26.3752 -5.40983 --9.43016 27.1609 -4.79076 --8.40748 27.0483 -4.61062 --8.44901 27.3246 -3.66324 --7.40141 27.4138 -3.65667 --6.86415 27.9894 -4.21675 --6.57933 28.0353 -3.22844 --6.86289 27.6708 -2.32014 --6.63123 26.6647 -2.35695 --7.50026 26.2705 -2.22904 --6.80416 25.5621 -2.28186 --6.8485 25.5709 -1.33995 --7.40782 24.7808 -1.06255 --8.42413 24.7414 -0.7557619 --9.00158 25.5502 -0.6837289 --9.05794 26.4305 -0.2883169 --9.9976 26.2224 -0.1894149 --9.9276 27.0359 0.4121051 --10.7148 26.4639 0.6651241 --11.4159 26.2644 1.21016 --11.5337 25.2677 1.51979 --12.3684 24.9942 1.01142 --12.9266 24.1716 0.7160131 --13.1949 23.3046 0.2486961 --12.7128 22.3727 0.2580371 --12.9944 21.594 -0.1386649 --12.5942 20.7376 0.04480232 --12.1467 21.1022 -0.7755619 --11.6112 21.0742 -1.59928 --12.0619 21.8298 -2.00038 --11.3036 21.7713 -2.63458 --10.9871 22.6595 -2.40475 --10.0629 22.6028 -2.64965 --9.4831 22.5397 -3.50657 --8.60425 22.5618 -3.17175 --7.75394 22.9604 -3.28385 --7.67708 22.0517 -3.76677 --6.9395 21.361 -3.81976 --7.24653 20.5995 -3.28062 --6.53168 20.5713 -2.56719 --5.60198 20.8814 -2.48193 --5.97888 20.0964 -1.99376 --5.74671 19.9216 -1.01853 --6.33028 19.1381 -1.41105 --7.05727 19.8352 -1.25061 --7.45247 20.5159 -1.87352 --8.31444 20.0625 -1.83087 --9.31825 20.0491 -1.91194 --10.3203 20.0759 -1.74 --9.867 19.429 -2.4166 --10.4809 20.0657 -2.78223 --11.3258 19.9226 -2.23257 --11.6383 19.4476 -1.39513 --12.3968 18.8033 -1.05563 --12.2435 17.7914 -0.9772189 --12.4967 17.35 -0.1290289 --13.0849 16.8398 -0.7972539 --13.9668 17.3002 -0.9750299 --14.829 16.8964 -0.5425189 --15.5051 16.3379 -0.9757509 --16.0163 17.1366 -1.05127 --16.0248 18.0935 -0.6910139 --15.169 18.3382 -1.16318 --14.7944 18.9713 -1.79521 --14.701 19.9892 -2.18799 --13.7672 20.297 -2.0093 --13.5998 19.8725 -2.90031 --12.8092 20.4746 -2.78521 --13.4468 21.0603 -3.27559 --13.2875 22.0099 -3.13464 --13.2867 22.4821 -4.07998 --13.1075 21.6904 -4.76617 --12.632 21.6981 -5.67303 --11.7608 21.9768 -6.11895 --11.6352 22.8496 -6.45865 --11.2403 23.7859 -6.45098 --12.0597 23.996 -6.06343 --11.6674 23.3905 -5.36961 --10.734 23.1127 -5.22569 --10.1546 23.9623 -5.03411 --9.70812 23.2441 -4.55054 --8.86842 23.5807 -4.07795 --8.35516 24.4287 -4.01282 --8.46593 24.6916 -3.05857 --8.88929 25.2915 -2.34038 --9.68188 24.6697 -2.26132 --10.5765 25.1186 -2.2224 --10.9996 26.0825 -2.28861 --10.7139 27.0046 -2.02301 --10.7619 27.9468 -1.67302 --11.7349 28.0126 -1.47576 --11.4493 28.8837 -2.08002 --11.9556 29.2223 -2.9112 --11.9022 28.5577 -3.6642 --12.8697 28.5462 -3.6301 --13.7971 28.6232 -3.92375 --14.13 28.4966 -2.98685 --13.3368 28.0875 -2.57327 --13.9647 28.0662 -1.80142 --14.2893 28.8454 -1.23268 --14.3923 28.5564 -0.3124949 --14.3484 27.6115 -0.2961499 --14.4705 27.0422 0.5481081 --14.3481 26.376 1.30187 --14.5002 25.4276 1.11822 --14.0699 24.7213 0.6465191 --14.3993 24.7542 -0.2956739 --15.0262 24.0047 -0.4039019 --14.8595 23.4295 0.4349161 --14.2523 23.8298 1.18446 --15.1098 24.2484 1.11124 --15.4309 23.9022 2.00157 --15.9966 23.4999 1.25703 --16.7886 22.9665 1.25572 --17.1677 22.1289 0.8845051 --16.4092 21.5685 1.17879 --16.2491 20.5752 1.31363 --15.8362 20.2401 2.11894 --15.9536 21.0893 2.58863 --16.8857 20.7321 2.38378 --17.6349 20.2364 2.84403 --17.7201 19.7541 3.84054 --17.9795 18.8167 3.54854 --17.4485 18.0926 3.9157 --16.6928 18.5542 4.44577 --16.3243 17.6367 4.78648 --15.5163 17.3144 4.68146 --14.7939 16.7051 4.41267 --15.1713 16.5617 3.5159 --14.3761 16.9463 3.04978 --13.3997 17.0154 2.84784 --13.1107 17.9976 2.9204 --12.2514 17.6833 2.53412 --12.124 16.765 2.34532 --12.4115 16.0783 1.60561 --12.6731 16.8234 0.9824071 --12.3746 16.0283 0.4567341 --11.4884 16.4839 0.4543361 --11.1686 17.4527 0.4818031 --10.9695 17.9587 -0.4017159 --10.0807 18.3351 -0.5785599 --9.59265 17.9943 0.2143811 --8.95347 18.6159 0.6346391 --8.7249 17.9349 1.20472 --9.04812 17.6102 2.1561 --9.96379 17.2137 2.01083 --10.1869 16.2446 2.3471 --9.1699 16.2802 2.6654 --8.31943 15.8844 2.37684 --7.78271 15.0215 2.57593 --8.50082 14.8202 1.90673 --8.78066 14.4989 0.9468371 --8.86754 15.5442 0.9048101 --8.30696 16.2558 0.3159841 --8.04601 16.9612 0.9563871 --7.69183 17.4963 1.70479 --7.13855 18.1835 1.2749 --7.4281 18.3633 0.3808761 --7.00259 17.4979 0.06798982 --6.7232 17.803 -0.8083129 --6.19165 17.5697 -1.62483 --6.28592 16.8958 -2.25856 --6.67185 17.6004 -2.87322 --7.4868 17.2876 -3.28144 --7.51301 17.9413 -4.08848 --8.0112 17.4127 -4.7376 --8.74263 17.1766 -4.0921 --9.36036 16.3988 -3.78561 --9.70093 15.4757 -3.51676 --9.49753 15.5486 -4.53466 --9.19841 14.714 -4.11965 --8.36881 15.1722 -3.77303 --7.38705 15.258 -3.69663 --6.94743 15.8081 -2.98187 --5.9228 15.7434 -2.95574 --6.12196 14.8308 -3.31287 --6.7352 14.6883 -2.53791 --6.15258 15.0674 -1.74672 --5.56504 14.2638 -1.58806 --4.90893 14.8907 -1.19285 --4.01576 14.5625 -1.40581 --4.13094 13.6902 -1.7212 --4.00395 13.5656 -2.67316 --3.63922 12.6484 -2.97125 --3.90605 13.1123 -3.84034 --4.33045 13.8595 -4.31179 --3.53014 14.133 -4.79562 --2.96688 14.1699 -3.95276 --2.34956 13.4127 -4.21847 --1.9445 13.2196 -5.13027 --1.73125 13.0277 -6.09755 --2.31753 12.1487 -6.18908 --3.04616 11.7121 -6.70155 --3.38088 12.4201 -7.25242 --3.63451 12.653 -8.19642 --4.06455 13.4223 -7.67528 --3.67569 13.8755 -6.90435 --4.63842 13.6236 -6.62689 --4.16669 14.1612 -5.89694 --4.97391 14.0091 -5.26327 --5.75549 13.4699 -5.1642 --5.76082 13.2638 -6.08387 --5.25742 12.38 -6.48447 --4.49101 11.9739 -6.03591 --3.65751 11.8585 -5.63941 --4.27313 12.0383 -4.87845 --4.82404 11.1501 -5.12182 --5.33104 11.8989 -4.71756 --6.01499 11.1007 -4.67094 --6.56198 11.4859 -3.97679 --6.19297 11.0599 -3.11253 --6.19286 11.6618 -2.31901 --7.08648 11.8787 -1.91788 --7.27496 10.9286 -2.14475 --7.57549 10.6198 -1.18939 --8.40308 10.5346 -1.69016 --7.67286 9.90782 -2.13826 --6.83968 9.48635 -2.63757 --5.96889 9.64263 -2.20968 --5.2546 9.72186 -1.46231 --5.54801 9.44483 -0.5157079 --4.9479 8.64131 -0.7690009 --5.08498 7.94854 -1.40208 --4.66366 8.66612 -1.92837 --4.59865 9.38835 -2.55612 --3.6967 9.10581 -2.99902 --4.06092 9.61925 -3.7225 --3.27418 10.3177 -3.52223 --3.59235 11.2144 -3.83125 --4.57677 11.1786 -3.94186 --5.33152 10.5437 -3.80092 --5.13124 10.2729 -2.80878 --4.61791 10.7122 -2.10895 --3.76775 11.2416 -2.13944 --2.74771 11.0717 -2.06481 --2.50457 11.7525 -2.82554 --2.01723 11.2731 -3.55926 --1.91899 10.4028 -3.3217 --1.76519 9.64807 -3.96587 --1.3535 10.3545 -4.45657 --0.390397 10.6946 -4.17235 --0.355152 11.1812 -4.97259 --0.287418 12.2081 -5.27012 -0.531012 11.8584 -4.85601 -1.33026 12.2606 -5.3401 -1.29225 13.1862 -5.80974 -2.00121 13.1626 -6.49269 -2.69158 13.8873 -6.3547 -1.7968 14.4144 -6.21558 -0.863647 14.7099 -6.27182 -0.259662 15.1109 -7.03757 -0.289103 15.9579 -6.51088 --0.415133 16.1376 -7.18242 --0.419349 17.1618 -7.14214 --1.10525 16.9006 -7.8289 --1.66516 16.1055 -7.74411 --2.0667 15.7719 -8.66119 --2.94657 15.8772 -8.28159 --3.21487 15.9315 -7.32682 --3.99887 16.2272 -6.86744 --4.52851 15.633 -6.25469 --4.44251 15.328 -7.19392 --4.22855 15.3672 -8.18677 --4.62213 15.1531 -9.07548 --3.88642 15.7396 -9.29181 --3.25961 16.4842 -9.47357 --3.5545 17.4455 -9.61166 --4.01084 17.8092 -8.80678 --4.46403 18.5802 -8.38168 --4.85587 17.6472 -8.38634 --5.28183 17.7818 -7.46286 --5.60067 17.4537 -6.49386 --4.8209 18.0863 -6.63749 --4.98311 18.4147 -5.69404 --5.28415 19.2468 -6.08955 --4.5794 19.1643 -6.78392 --4.42917 19.9329 -7.42815 --5.06808 20.2583 -8.18302 --4.69449 20.1681 -9.07598 --3.96771 20.4893 -8.56137 --3.65166 21.5439 -8.53391 --4.30005 21.4194 -9.29377 --3.44383 21.4643 -9.72771 --3.02155 20.5957 -9.51807 --2.84679 19.9663 -10.2751 --3.26211 19.0727 -10.2317 --3.05739 18.8914 -11.1916 --3.88404 18.4152 -11.2376 --4.90936 18.6182 -11.0904 --5.53993 19.0963 -10.4939 --6.5366 19.059 -10.6481 --6.80076 20.0625 -10.4798 --7.60172 19.8863 -9.79531 --8.43092 19.9642 -9.18499 --8.25176 20.8935 -8.87036 --7.76198 21.2613 -8.08439 --7.39067 22.0731 -8.51964 --7.26226 21.7124 -9.45001 --6.40944 21.6815 -8.96149 --6.52191 22.5251 -9.53758 --5.98349 23.3807 -9.50507 --6.2184 23.7251 -8.64267 --5.35877 23.5766 -8.09541 --5.35856 22.9059 -7.35165 --5.10302 22.3702 -6.56531 --5.92263 21.8157 -6.19349 --5.72603 22.2477 -5.33475 --5.26709 22.302 -4.4414 --4.2781 22.4073 -4.24303 --4.40142 21.4096 -4.10673 --3.87639 21.3731 -4.92357 --3.09583 20.8076 -5.05922 --2.32437 21.3868 -5.10054 --1.81244 21.4566 -6.0185 --0.852445 21.3461 -5.84917 -0.01403387 20.8616 -5.93731 -0.497137 21.2607 -6.70716 --0.277966 21.0185 -7.26883 -0.611793 21.1124 -7.91477 -0.948975 20.3431 -8.46567 -1.22346 20.6265 -9.37459 -1.29313 21.6333 -9.23882 -1.11346 22.6149 -9.30655 -1.95525 22.5548 -9.87906 -2.01301 22.2365 -10.8663 -2.20081 22.03 -11.8715 -2.90779 21.9597 -12.6723 -2.23999 21.3174 -12.9892 -2.42604 20.3577 -12.7357 -2.01968 19.6332 -12.3708 -1.65707 19.114 -11.5947 -0.896686 18.5048 -11.4863 -0.762967 17.5382 -11.4146 -0.09350047 17.8047 -12.0922 --0.703807 17.5226 -11.6366 --0.973073 17.7839 -12.568 --1.76234 17.3315 -12.7391 --1.93242 18.1385 -13.2822 --2.73558 17.6078 -13.0671 --3.28527 17.9954 -13.7015 --3.83267 17.4656 -13.2572 --4.23554 18.1899 -13.8136 --4.77859 17.4249 -13.5492 --5.32182 16.5506 -13.7276 --5.16853 16.1862 -14.6876 --5.59383 15.2603 -14.8575 --5.76671 14.3906 -14.681 --5.22201 13.7431 -14.179 --4.35949 14.2349 -13.9368 --4.7864 14.4881 -13.0095 --5.02533 15.2118 -12.3172 --4.12931 14.8074 -11.946 --3.34373 15.1545 -11.4819 --3.55309 14.73 -10.6098 --2.60193 15.1252 -10.5447 --2.32246 15.322 -9.5903 --1.52283 15.8618 -9.94665 --1.13589 16.3217 -10.7674 --1.59582 17.233 -10.9072 --2.48615 16.7119 -10.8572 --3.26441 17.394 -11.0433 --3.33528 17.0033 -11.9705 --3.16339 16.3741 -12.7507 --2.73962 15.6785 -12.1446 --2.37969 14.7789 -12.5835 --2.26775 14.0894 -11.8401 --2.97231 14.2536 -11.169 --3.08335 13.3875 -11.4325 --4.06753 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-7.99193 -9.63582 26.6916 -7.80735 -9.01637 26.1347 -8.46866 -9.37671 25.4781 -9.14923 -9.8218 24.9525 -9.95094 -9.98969 25.918 -9.8552 -9.59725 25.8919 -10.7469 -9.11889 25.3989 -11.5072 -9.46699 24.57 -11.1197 -8.59478 24.0536 -10.9347 -8.25374 23.4349 -10.2701 -8.86608 23.7577 -9.48156 -9.013 24.1864 -8.60571 -8.48142 24.7874 -9.06821 -7.93175 24.7349 -8.25639 -7.13712 25.1487 -8.69492 -7.71438 25.7957 -9.17682 -7.32037 26.6791 -8.91042 -7.94653 27.2679 -8.46207 -8.87209 27.5539 -8.36606 -8.32694 28.2443 -7.83743 -8.15194 29.0435 -7.26842 -7.61838 28.5076 -6.61877 -7.48234 29.5162 -6.61383 -6.87221 29.8948 -5.88558 -6.15401 30.0804 -5.28336 -6.74088 29.4167 -4.74588 -5.77468 29.038 -4.59699 -5.21934 28.396 -3.93992 -5.08715 27.429 -4.24579 -4.86779 26.8163 -3.45672 -5.18055 26.2694 -4.23326 -4.30604 25.9029 -4.60901 -3.91467 26.803 -4.62717 -3.7318 27.0407 -5.62902 -3.1981 27.4953 -6.2832 -3.25582 27.1334 -7.25892 -3.97146 26.3796 -7.18424 -3.40154 25.6987 -6.80528 -2.42562 25.9043 -6.67165 -1.48112 25.6243 -6.79568 -1.36324 26.1226 -5.92393 -0.411239 26.1577 -6.33569 -0.394317 26.1069 -7.33472 -0.822625 26.1115 -8.18701 --0.09859133 26.2563 -8.60635 -0.243481 25.5779 -9.22187 --0.161013 24.7561 -9.02621 -0.384021 24.3588 -9.75857 -1.20783 24.0351 -9.25555 -1.32482 23.6395 -8.36517 -1.65722 24.4501 -8.01169 -2.32103 24.5351 -8.75534 -2.82155 25.1907 -9.34462 -3.67746 25.0886 -9.82397 -3.78998 25.9566 -9.30734 -3.16196 26.4416 -9.9292 -2.4277 26.8738 -10.31 -3.14009 27.5141 -10.35 -2.97418 27.6013 -11.2589 -2.82817 27.3174 -12.1978 -3.10174 26.3602 -11.8874 -4.05891 26.6418 -11.7222 -4.99718 26.6885 -11.3701 -4.72421 27.0337 -10.507 -4.00654 27.6431 -10.8737 -4.04614 28.5915 -10.5848 -3.60539 28.9501 -11.4479 -2.84956 29.5449 -11.1673 -3.53106 30.1741 -11.45 -3.84169 30.4477 -10.5768 -4.09051 29.8684 -9.7087 -4.53718 29.3767 -8.99031 -4.40157 29.4733 -7.97785 -4.16876 30.4267 -8.03256 -5.07346 30.8829 -8.10258 -5.21195 30.9422 -7.10271 -4.56212 31.7133 -7.10815 -5.44413 31.8855 -6.64243 -5.77791 32.7257 -6.8361 -5.75212 33.4131 -6.08342 -6.18387 34.2823 -6.28149 -6.06789 35.2031 -5.83171 -5.56354 35.9154 -5.32974 -5.74727 35.9389 -4.38795 -5.78499 36.2546 -3.43191 -6.28111 36.4023 -2.60965 -7.0699 35.8113 -2.47836 -6.4694 34.9664 -2.70033 -6.997 34.4109 -2.05829 -6.03462 34.0154 -2.11893 -5.36945 34.4736 -2.81166 -4.90076 33.7402 -2.39679 -4.88937 32.7938 -2.01421 -4.04709 32.2986 -1.58988 -3.99244 31.9571 -2.52856 -3.18357 32.2247 -2.99085 -2.24532 32.7152 -2.84897 -1.25491 32.5811 -3.0498 -0.793518 33.4665 -3.05057 -0.03558027 32.8175 -2.73247 --0.837785 32.349 -2.38845 --1.4373 32.7327 -1.78645 --2.03614 31.9171 -1.55322 --2.64205 31.7399 -0.7156659 --2.36406 32.559 -0.3595359 --2.89143 33.0653 -0.9856779 --3.49647 33.6956 -1.43307 --4.00635 33.3102 -2.20197 --4.79921 32.6951 -2.15696 --4.26601 31.757 -2.15662 --3.44145 31.1484 -2.36106 --4.04371 30.4539 -2.69241 --4.98946 30.2386 -2.38614 --4.66825 30.6799 -1.58221 --3.88421 31.072 -1.00006 --3.73429 32.042 -0.6553929 --3.55747 31.6976 0.2217321 --3.07338 31.3927 1.01787 --2.65202 31.1353 1.92554 --3.29957 30.8531 2.61722 --4.11254 30.3284 2.30378 --4.11964 29.5557 2.9238 --4.94517 28.9952 3.19731 --5.24214 28.707 2.25672 --6.14416 28.6769 2.40584 --6.53914 29.3688 3.00292 --7.43784 29.3054 2.56336 --8.24169 28.6526 2.59794 --8.88821 29.1778 1.97046 --8.42479 30.0898 1.91363 --9.19729 30.3555 1.42448 --10.0964 30.4538 1.03751 --10.702 29.838 1.51218 --11.5917 29.5718 2.00446 --12.3678 28.976 2.08915 --13.128 29.5293 1.92096 --13.4164 29.415 0.9413711 --14.3768 29.7233 0.9179961 --15.0251 30.4365 0.7104011 --15.4782 31.2714 0.3161891 --15.0088 32.0131 0.6320801 --14.7495 31.9926 -0.3134299 --13.7501 31.9685 -0.5969969 --13.1513 31.3128 -0.9320179 --12.4397 30.6947 -0.4256129 --12.0249 30.6958 -1.40449 --11.8647 31.4803 -1.94959 --10.9002 31.478 -1.72169 --10.373 31.5295 -0.9139339 --9.7965 32.0939 -1.54774 --8.75692 31.9585 -1.19774 --7.77427 32.3404 -1.22765 --7.87702 33.1625 -1.84391 --7.16611 33.7385 -1.77668 --7.55527 34.6425 -1.7363 --6.76853 35.1712 -1.28314 --5.94382 35.3885 -0.8633469 --6.33886 35.5142 0.08145962 --7.02974 34.8142 -0.1394109 --7.60879 35.4437 0.3690931 --7.90159 36.3626 0.5828591 --8.00082 36.2182 1.60105 --8.9555 36.3684 1.83033 --8.65038 35.4533 2.12037 --8.65281 35.2336 1.09613 --9.05811 34.3651 1.27529 --9.38013 34.7124 0.4015691 --10.1681 34.6614 -0.03629528 --11.1581 34.6728 0.2770401 --10.5232 35.3808 0.4492561 --10.5128 35.8002 -0.4176029 --11.5195 36.0247 -0.3566409 --11.7164 35.6577 -1.28217 --12.2895 35.2112 -1.93386 --12.1598 34.969 -2.84266 --12.7899 35.2519 -3.57748 --13.6664 35.7889 -3.52062 --14.5986 35.6237 -3.62834 --14.549 36.4889 -4.08186 --13.5811 36.7464 -4.15018 --13.3111 36.4101 -5.08034 --13.8498 36.1271 -5.89633 --13.2452 36.8637 -6.23324 --12.3628 37.1122 -6.13566 --11.5113 36.5219 -6.33313 --10.7025 36.0134 -6.02406 --9.79561 36.0085 -6.27028 --9.26793 35.1676 -6.62764 --10.075 34.7026 -6.50401 --9.94211 33.8696 -5.93646 --9.39054 33.0792 -5.85284 --8.72588 32.4357 -5.61659 --9.24534 32.1388 -4.75888 --9.6295 31.4265 -5.3126 --10.483 31.2822 -5.8151 --9.93805 30.6359 -6.44165 --10.1612 29.9241 -5.80772 --9.59946 29.3771 -5.29024 --8.76407 29.6499 -5.66905 --9.07322 28.9045 -6.23688 --8.2435 28.3569 -6.68556 --7.34344 28.1158 -6.45939 --7.6192 27.7867 -5.5644 --6.72882 27.8812 -5.43861 --6.6068 26.9726 -5.2444 --5.77749 27.3196 -4.87182 --5.62143 26.6083 -5.51526 --4.91028 26.2641 -6.11898 --5.27422 26.5982 -7.00966 --5.12325 26.6151 -8.00203 --4.19758 26.7887 -7.66085 --3.34978 26.4552 -8.14885 --2.92657 27.1567 -7.55578 --2.93921 27.3615 -8.53039 --2.18222 26.8012 -8.79302 --1.36673 27.0627 -8.29153 --1.99763 27.6738 -7.87468 --1.30842 27.9974 -8.58431 --1.23887 28.9795 -8.25522 --0.403265 29.3763 -7.84262 --0.28253 29.0488 -6.91868 --0.642839 30.0442 -6.94809 --1.14596 30.5863 -6.40865 --0.586428 31.2946 -5.88146 --1.04519 31.9821 -5.40463 --0.221327 32.2531 -4.96117 -0.115777 32.9057 -5.64915 --0.779199 33.335 -5.6079 --0.718813 34.2161 -5.28741 --1.08568 35.1238 -5.38603 --0.944038 35.7175 -6.23396 --1.25636 34.7639 -6.41798 --2.01362 34.3918 -6.96988 --2.72462 33.8541 -7.40201 --3.2829 33.063 -7.47193 --4.01673 32.6415 -6.89943 --4.16528 32.92 -5.92928 --5.20726 33.0174 -5.85081 --5.57561 33.9062 -5.90624 --6.58718 33.7711 -5.81647 --6.1676 32.929 -5.9218 --6.1158 32.8305 -4.89903 --5.89646 32.0335 -5.51982 --5.15893 32.2793 -4.78035 --4.28304 31.887 -4.41032 --4.8279 32.0147 -3.58512 --5.12399 31.1103 -3.55506 --6.07002 30.8315 -3.73675 --5.61405 29.9114 -3.6375 --5.29811 29.027 -3.36657 --4.46187 28.5703 -3.56907 --3.53347 28.8199 -3.38953 --3.1563 28.0579 -2.8795 --3.03774 27.6528 -1.96877 --3.56876 26.8851 -1.62935 --3.84142 26.1854 -0.9115909 --3.23823 26.9089 -0.6148229 --2.29375 27.1068 -0.2153419 --2.28849 26.6519 0.7219641 --1.58742 27.4168 0.7723061 --2.07682 28.2219 0.7629331 --2.58421 28.6502 1.55457 --3.42861 28.965 2.01409 --3.88025 28.9584 1.13364 --4.25316 28.1812 0.6223221 --4.39479 27.1252 0.6810341 --3.46576 26.7763 0.4864701 --3.62229 26.5869 1.41911 --3.84727 25.8376 0.7606571 --3.33141 24.9088 0.6629501 --2.3871 24.7265 0.5470561 --1.8722 24.5808 -0.2684759 --2.33996 24.9482 -1.09996 --1.94896 25.2123 -1.94291 --1.34704 24.4567 -2.16147 --0.881582 24.1452 -1.32727 -0.05731957 24.5258 -1.37871 -0.01081447 24.5799 -0.3821189 -0.06028677 24.9415 0.5447481 -0.720344 24.3663 1.1336 -0.389512 24.1846 2.05443 --0.12885 23.7598 2.76759 --0.373567 24.5903 3.20918 --0.399037 24.3651 4.15771 --1.20352 24.9251 3.88259 --1.32044 25.9029 3.72326 --1.39141 25.942 4.75342 --2.38591 26.1606 4.58754 --3.11655 26.7577 4.75753 --3.68771 25.9718 4.57151 --4.28328 26.5728 4.05436 --4.95466 26.8151 3.45734 --5.41849 26.4222 2.69783 --6.40864 26.1944 2.77823 --6.98668 25.5684 3.33821 --6.57949 24.9885 4.06287 --5.6542 25.3081 3.84591 --6.05908 25.6954 4.69874 --5.98463 24.9077 5.4115 --6.0568 24.1348 6.04231 --6.95235 24.6339 6.1841 --6.73519 25.5102 6.513 --7.01314 26.2261 5.83519 --7.44436 26.3449 4.99031 --8.20531 26.1139 4.42455 --8.72787 25.6559 5.02419 --8.1653 24.843 5.0002 --8.41207 23.9066 4.97985 --8.67069 24.0019 3.99131 --7.70083 24.2352 3.81193 --7.94957 24.2787 2.83801 --7.72664 23.3035 2.89557 --6.84576 23.7231 2.64432 --5.94032 23.9818 2.31573 --5.78547 24.5767 3.05555 --5.98115 25.2986 2.38576 --6.92079 24.9546 2.38556 --7.57061 25.1444 1.64447 --6.95319 25.3672 0.8867401 --6.09321 25.6381 0.3708411 --5.3592 26.2191 0.5892371 --4.9325 25.4517 0.00815367 --5.42193 24.6363 0.1828431 --5.10492 23.6875 0.2053401 --5.32426 23.131 0.9929951 --4.83646 22.4216 1.5426 --4.02062 22.8576 1.84647 --3.74661 22.293 2.60514 --4.21102 21.7749 3.3157 --3.58229 21.0404 3.5106 --4.17664 20.2092 3.34811 --4.54572 20.4387 4.24323 --4.08404 21.2659 4.56684 --4.98129 21.7001 4.63108 --5.5415 21.7172 5.3966 --5.54169 22.6447 5.06409 --5.84643 23.5924 4.83574 --5.30939 23.4956 5.65634 --5.35936 23.4691 6.6542 --6.07607 23.7546 7.25969 --6.01784 24.5863 7.84923 --5.58553 25.344 8.39298 --5.98508 25.5364 9.21597 --6.84137 25.2178 8.83013 --6.69244 24.2341 8.80802 --5.88883 24.0697 9.41446 --5.84233 23.0663 9.49857 --5.50628 22.3773 8.96647 --4.88463 22.9386 8.37951 --4.68049 23.8953 8.0961 --4.44779 24.8714 8.01635 --4.60973 25.5314 7.29506 --5.10913 25.1421 6.47988 --4.46363 25.0403 5.71182 --3.85496 24.3095 5.4336 --3.5544 24.8744 6.29658 --2.98237 25.285 5.67092 --1.98425 25.1829 5.86711 --1.94154 25.4879 6.87341 --2.20494 25.7029 7.74889 --1.43238 25.1368 7.87075 --1.72595 24.5375 8.60984 --1.04091 23.951 8.15911 --0.374104 23.1673 8.44135 -0.200434 23.3861 9.22563 -0.625364 24.0235 8.62792 -1.565 23.7492 8.91318 -1.56927 24.1007 7.97938 -1.9009 24.066 7.07811 -2.47254 24.7348 7.59463 -2.8728 25.4289 6.93957 -3.72549 25.7873 7.23667 -3.49076 25.6963 8.19929 -3.11532 26.2848 8.95176 -3.48422 26.334 9.91602 -4.34196 26.3147 10.4414 -4.16966 25.3585 10.5833 -3.98052 24.4027 10.8783 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27.2658 11.045 --3.25478 27.3655 10.541 --4.09646 26.8483 11.0105 --3.84542 26.4754 10.1214 --3.17747 25.6991 9.88881 --2.79756 24.9397 10.4629 --2.80823 23.9541 10.4612 --2.41126 23.4329 11.2486 --2.72616 23.3711 12.2099 --3.57313 23.0941 12.6526 --4.57359 23.3179 12.7047 --4.4732 24.2715 12.9772 --5.35121 24.5551 13.4249 --5.36753 25.2542 14.2046 --4.64914 24.877 14.7575 --4.60197 23.8989 15.0149 --4.45984 23.3608 15.8749 --4.24253 22.3549 15.8295 --4.23686 21.7892 14.9984 --4.61953 21.1999 14.2812 --4.83951 20.4333 13.7433 --4.41586 21.2761 13.3969 --3.79156 20.4977 13.5373 --2.9538 20.8898 13.7505 --2.26467 21.4726 14.0725 --2.31232 22.5126 14.2164 --2.28534 23.3248 14.7459 --2.74748 23.4274 15.5834 --2.61819 24.3016 15.1136 --2.81689 24.9856 15.8709 --3.5793 25.5041 15.4177 --4.12039 25.6056 16.2359 --4.11598 25.4946 17.2301 --4.40204 25.6311 18.165 --5.17168 25.4593 17.6076 --5.49244 25.9859 16.7389 --5.01978 26.7189 17.1655 --4.94943 27.3594 16.4315 --4.46305 28.1638 16.8332 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20.6135 3.85418 -10.8884 21.4608 3.35956 -10.8905 22.1475 4.05423 -11.6369 22.6835 3.8726 -12.5065 23.2284 3.93356 -12.9074 24.0919 3.62875 -12.2898 23.6195 2.97591 -12.9739 24.2228 2.43682 -13.296 24.9067 1.7144 -13.7063 24.5194 0.8808131 -12.9687 25.1205 0.7368901 -13.3997 25.8815 1.30133 -12.5026 26.4082 1.21489 -12.1595 25.8564 0.4625661 -11.3058 26.1744 0.04738462 -11.393 25.7427 -0.8495979 -11.4948 26.4753 -1.49648 -11.0466 25.5953 -1.73607 -10.313 26.2032 -2.10052 -9.55026 26.1847 -2.82557 -10.1739 26.7848 -3.42565 -10.3036 27.6282 -2.82269 -10.5738 27.6168 -1.79384 -10.9596 28.5324 -1.70759 -11.8823 28.1082 -1.55468 -12.5793 28.6498 -2.02127 -12.0909 28.4438 -2.94297 -11.7802 29.2415 -2.45601 -11.5093 29.5716 -1.63041 -11.86 30.3115 -1.03471 -10.882 30.3722 -0.6646099 -11.0941 30.8713 -1.48064 -10.1562 30.6159 -1.45389 -10.0288 29.6845 -1.64582 -9.43697 28.8951 -1.36703 -8.70411 29.5388 -1.50718 -8.60923 28.6628 -1.8336 -8.63965 27.7323 -1.46517 -7.70001 27.5717 -1.0987 -7.93171 28.1278 -0.2918329 -8.7645 27.5607 -0.3492799 -8.13413 26.8321 -0.5675659 -8.73651 26.609 0.1254721 -9.80152 26.6885 0.2134651 -10.4825 27.2239 -0.2206109 -9.87381 27.8921 0.2725441 -9.70034 27.5793 1.12252 -10.2035 27.8465 1.94505 -11.1995 27.7466 1.88984 -11.8976 28.3401 1.37983 -12.5198 29.0406 1.36317 -12.0743 29.6168 2.058 -11.6254 28.8641 2.47217 -11.0617 28.3056 3.06338 -11.6332 27.4704 3.25714 -11.5097 27.5955 4.31084 -10.63 27.0631 4.39976 -10.2915 26.7331 5.2787 -10.0677 25.7388 5.27005 -9.70714 24.8326 4.93369 -10.6416 24.5426 4.69713 -11.4605 24.8821 5.17973 -12.2802 25.4007 5.20537 -13.0286 25.3773 4.58096 -13.1566 24.7474 5.28129 -14.1173 24.9275 5.03533 -14.7214 25.3904 5.70022 -14.2466 26.0913 5.25757 -13.7672 26.0341 6.15128 -14.3597 26.4129 6.8815 -15.2269 26.8476 6.57488 -15.3682 27.2773 5.62638 -14.5438 27.7074 5.26788 -14.3193 28.5152 5.82116 -13.8109 29.2049 6.38563 -12.8644 28.8642 6.35611 -13.1591 28.229 7.05233 -13.9023 28.0856 7.71693 -14.1861 27.5614 8.58243 -13.9154 27.0207 9.30329 -13.9259 26.0025 9.11698 -14.1483 25.067 8.81214 -13.7537 24.3278 9.23465 -14.1216 23.4014 9.00749 -13.2737 23.2876 9.54717 -13.5151 22.4751 10.0644 -13.8382 21.6018 9.62541 -12.9227 21.5995 9.36597 -12.0301 21.7599 8.91004 -12.2291 21.2901 8.05426 -12.572 20.3633 8.00513 -13.0628 21.0783 7.41 -14.0126 21.1563 7.73254 -14.2919 20.97 8.64386 -13.415 20.4478 8.58495 -13.2952 19.5879 8.96383 -12.4693 19.0328 8.68721 -13.0903 18.5734 8.03401 -12.9506 17.919 8.74074 -12.12 17.7348 9.16984 -11.8414 18.0225 10.1043 -12.0218 18.7977 10.7517 -11.8285 19.7742 10.5481 -10.9928 19.6024 9.95195 -10.4441 19.2762 9.17212 -10.7759 19.9358 8.59161 -11.2698 19.3038 8.06628 -11.3234 18.2995 7.70314 -10.9891 18.9738 7.05285 -10.0413 19.0973 6.66177 -9.66829 18.969 7.64173 -8.87224 19.4916 7.4387 -8.76947 18.5977 7.9625 -8.07874 17.9429 7.88849 -8.72658 17.3 7.4641 -8.23209 17.5377 6.63707 -8.92981 17.8059 5.99973 -9.92866 17.6524 5.67887 -10.5569 16.8682 5.57014 -9.89864 16.4349 6.13436 -10.0414 15.5497 6.51405 -10.326 14.7074 7.00137 -10.2128 14.4757 7.98707 -9.58468 14.601 8.68692 -8.91282 13.9138 9.01112 -8.34139 13.2336 8.5331 -8.38531 12.4778 9.16798 -8.56698 11.6018 8.83985 -9.17235 11.2874 9.56349 -9.19877 11.6839 10.5131 -9.4579 12.5944 10.9226 -9.51126 13.4039 10.3234 -9.01631 14.2553 10.5615 -9.48126 13.9665 11.4027 -9.9907 13.4047 12.0905 -10.5335 14.0641 11.4901 -10.9877 14.631 12.1282 -10.7426 15.5872 12.2359 -11.4896 16.1712 12.5715 -10.7428 16.6568 12.1994 -9.9389 16.2712 12.5418 -9.23641 16.9906 12.8142 -8.68317 17.6602 12.4408 -7.71939 17.8138 12.234 -6.94815 17.3088 11.9326 -6.85313 16.3408 12.25 -7.1339 15.6198 12.9225 -7.73208 14.8532 13.0971 -7.64984 14.2199 12.348 -7.91316 14.8583 11.6094 -7.58864 14.1329 11.0289 -7.24921 14.529 10.1812 -6.49775 13.8647 10.104 -6.1021 14.7548 9.84989 -5.86363 15.7955 9.92081 -5.33295 15.1337 10.4708 -5.05287 14.1849 10.3256 -5.04332 13.3062 10.7999 -5.88357 13.5527 11.2881 -5.67894 13.4935 12.238 -6.21834 14.1601 12.7957 -5.94364 15.1106 13.1262 -5.30485 15.8455 13.3233 -6.07451 16.5521 13.5171 -6.70263 16.8099 14.1856 -7.46941 17.4003 14.1068 -6.58957 17.7658 13.8366 -6.12165 18.2173 14.5516 -6.5684 19.0412 14.2204 -6.80946 19.9326 13.8528 -7.13011 19.3534 13.1374 -6.13108 19.7967 13.0076 -5.94824 18.7944 13.0541 -5.0322 18.4747 12.8288 -4.44314 18.9986 12.1544 -4.68025 19.374 11.2539 -4.02685 19.5066 10.5372 -4.34358 19.7113 9.63453 -5.10272 20.3516 9.50812 -5.83014 19.6744 9.64821 -6.12097 20.5987 9.23448 -6.94707 21.1215 9.46936 -7.68818 20.9827 8.82092 -7.39587 20.6619 7.8612 -7.60686 19.6542 7.80271 -7.10098 19.3929 8.6685 -7.07763 18.9319 9.51898 -6.86072 18.8547 10.531 -5.97621 18.485 10.912 -5.90961 17.8507 11.6996 -4.94925 17.6047 11.4864 -4.54355 16.8197 11.9638 -3.71558 17.1667 12.4514 -2.8484 16.6904 12.4375 -2.28598 15.8717 12.1233 -2.47512 14.9907 12.4697 -3.3235 14.9183 11.9683 -3.7266 14.0149 12.2479 -3.02164 14.3748 12.7991 -2.70476 14.5763 13.7605 -2.06232 14.0725 14.343 -1.33524 14.5079 14.874 -1.64119 13.6201 15.1898 -1.28575 12.9829 14.4963 -0.372357 12.7643 14.2414 --0.570488 12.6148 14.2662 --0.422134 12.9211 15.1253 --0.524936 13.4218 15.9762 --1.07107 14.0473 16.626 --1.26566 14.921 16.2158 --1.40561 14.349 15.3917 --2.19336 14.2975 14.7449 --2.56719 14.6074 13.8832 --1.95531 14.8507 13.1059 --1.36694 15.1412 13.9086 --0.641526 15.7056 13.6039 --0.873023 15.8419 14.5554 --0.454374 16.6788 14.8086 --1.4164 17.0106 14.9861 --2.42202 17.0497 14.9785 --1.92985 17.9276 15.2725 --2.04999 18.3293 14.3678 --2.33283 19.1777 13.8217 --2.57383 19.5828 12.9627 --2.77892 19.004 12.188 --3.49935 19.0076 11.5021 --4.02549 19.5486 12.0985 --3.61947 18.8565 12.7721 --3.27377 17.9121 12.9943 --4.25655 17.9446 13.207 --5.2569 17.8635 13.2426 --5.31713 17.4825 12.3166 --6.06317 16.9463 12.1725 --7.00794 16.7023 11.7645 --6.25482 16.5944 11.0425 --5.28032 16.5848 10.8488 --5.50864 17.3181 10.2282 --4.77742 16.9068 9.91409 --4.01633 16.9922 9.21362 --4.00912 17.9576 9.06942 --3.25047 17.9201 9.66235 --2.6161 17.2094 9.96054 --1.66218 16.9889 10.0959 --1.28099 16.0662 9.86135 --0.730376 16.0793 9.03248 --1.58434 15.8198 8.46087 --1.62905 16.7738 8.13273 --1.70814 17.344 7.35144 --0.828279 17.8123 7.1089 --0.625571 16.9351 7.57498 -0.03675137 17.0226 6.83019 -0.288142 16.1884 7.26564 -0.173755 16.6089 8.18156 -0.477385 17.0826 9.01805 -1.01355 16.337 9.37735 -1.72967 16.9936 9.40559 -1.76414 17.834 9.95674 -1.55818 18.6677 10.5338 -1.7114 19.5605 11.0641 -1.53824 20.6047 11.1336 -2.25493 20.7903 11.8565 -2.84436 19.958 12.1183 -2.31016 19.5112 12.8249 -1.69856 19.3125 12.0757 -1.46413 18.4521 12.5639 -0.539015 18.6657 12.7728 -0.641699 17.7516 12.2847 -0.762594 17.8221 13.2788 -0.893094 18.6316 13.9789 -0.248856 18.4498 14.7624 -0.349679 19.4293 14.8412 -0.03856737 19.1865 13.9043 --0.714265 19.354 13.2995 --0.550001 19.5633 12.347 --0.459589 18.6013 12.2051 --1.30096 18.1393 12.3625 --0.627967 18.3689 13.1389 --0.396334 17.337 13.2278 --0.699587 16.407 12.9011 -0.100275 16.2545 12.2175 --0.702126 15.6068 12.1808 --0.391756 14.9697 11.5222 --1.17852 14.5233 11.9328 --1.35382 13.5176 11.829 --1.90816 13.4548 10.984 --2.89993 13.258 10.9468 --2.51056 12.9016 10.0425 --2.90396 12.209 10.6579 --3.74698 11.7955 10.1721 --4.08969 12.7458 10.5025 --4.4644 12.3694 11.418 --4.24788 11.5032 11.7971 --3.71926 10.5928 11.9768 --4.0911 10.1578 12.7592 --4.50259 9.3186 12.5044 --3.5523 9.17693 12.0684 --2.91319 9.35675 12.8224 --2.81576 10.3449 12.7251 --3.16771 11.2965 12.7187 --2.24024 11.3368 13.0166 --1.27192 11.5832 12.9692 --0.849444 12.2718 12.3524 --0.642816 12.647 11.4286 --0.146849 12.1184 10.7166 -0.702474 12.1679 11.3533 -1.10476 11.3088 11.2607 -1.73562 11.6143 10.5653 -1.7681 12.624 10.7642 -2.03514 12.3118 9.84224 -2.9633 12.6074 10.1113 -2.67106 13.5922 10.1516 -1.831 13.8798 9.77869 -2.15671 13.8025 8.88815 -3.0379 14.2889 8.76921 -4.02038 14.1137 8.70705 -4.08634 14.8572 9.30209 -3.35664 15.4542 9.51111 -3.8894 16.3063 9.49597 -3.18246 16.2392 8.85902 -2.78192 16.6922 9.61597 -2.59334 17.3952 10.2974 -3.59087 17.6622 10.2543 -4.61264 17.6259 10.3181 -5.20812 17.6742 9.59419 -5.43794 16.9196 8.94688 -4.72046 17.4591 8.60737 -4.00994 17.4685 7.84092 -3.2647 17.5378 8.49736 -2.74716 18.3854 8.5677 -1.99862 18.79 7.97817 -1.5164 19.1932 7.23904 -0.624325 19.6568 7.51545 --0.06048783 19.5806 8.35444 --0.52539 20.4709 8.33128 --1.36677 21.0827 8.49806 --1.2512 22.0951 8.42742 --1.41451 22.4664 7.50865 --2.05723 21.9586 6.9184 --1.8983 20.9876 6.90132 --0.996995 21.2622 6.87722 --0.733533 21.9082 6.17622 --1.61291 21.8025 5.88257 --1.89453 20.9557 5.45389 --1.13375 20.3186 5.64063 --0.946787 19.3182 5.84295 --1.7866 19.3859 5.2993 --2.54299 20.0131 5.3037 --2.9938 20.498 6.07214 --3.71919 20.2434 5.49413 --3.9281 19.3279 5.9686 --4.19202 18.3431 6.09192 --5.02676 18.4131 5.56337 --5.16027 18.877 6.41773 --5.2888 18.1382 7.08718 --4.73672 18.7081 7.62508 --3.74544 18.6487 7.63749 --3.5871 19.6834 7.55872 --2.55659 19.6981 7.57298 --2.23199 19.2637 6.74297 --2.02805 18.3281 6.53404 --2.26304 17.4023 6.32353 --1.7874 16.6838 5.75903 --1.42245 15.8191 6.07022 --1.15527 15.2126 6.76944 --1.67334 14.3673 6.44217 --2.59624 14.6765 6.48107 --2.25319 14.9696 5.53179 --1.24346 15.0899 5.50036 --1.24152 14.3561 4.77137 --1.01712 13.6194 5.43449 --0.165073 13.4877 5.90748 --0.344089 12.9885 6.72692 -0.170122 12.6919 7.5525 -0.856537 12.6687 8.30853 -1.19168 13.4238 7.78978 -0.843016 13.8562 6.9856 -0.497063 14.6782 6.43598 -0.987224 14.2537 5.66626 -0.97415 15.1545 5.15463 -0.754054 14.9442 4.20441 -1.25312 14.4422 3.42775 -1.98992 13.9128 3.35292 -2.64772 13.9833 4.19103 -3.15463 13.5335 4.93587 -3.23733 12.7239 5.4081 -2.40366 12.1578 5.62925 -1.72917 12.8371 5.36006 -1.34361 12.0461 5.84586 -0.439896 11.8431 5.51642 -0.653859 11.4607 4.63538 --0.365478 11.5811 4.60041 --0.582618 12.5703 4.82899 --1.50038 12.6282 5.22958 --1.77765 12.8064 6.23654 --2.46151 12.3094 5.73303 --3.26406 12.9173 5.54064 --4.19563 13.2809 5.92031 --3.7498 14.1176 5.70755 --3.38601 15.0786 5.81031 --3.46643 16.0532 5.55687 --3.55266 15.9249 4.60491 --3.42449 15.4783 3.76771 --4.35322 15.1399 4.13377 --3.72416 14.5024 3.68028 --3.94446 14.05 2.78798 --4.46877 13.2378 2.43268 --5.07211 13.9186 2.00011 --4.70697 14.4417 1.24035 --3.75031 14.2793 1.3437 --3.75385 14.6448 0.3652931 --3.68044 14.0747 -0.3757729 --2.7763 14.2921 -0.08460558 --2.08005 14.9841 0.2148171 --1.16099 15.1793 -0.02616548 --0.914376 15.1192 0.9394001 --0.842282 16.0243 0.4220811 -0.06495947 15.7628 0.1862331 -0.441015 16.4712 -0.4377529 -0.380865 17.0878 -1.21726 -1.23863 17.4652 -1.51679 -1.67899 16.6344 -1.28902 -2.66465 16.4733 -1.32675 -2.78594 17.4195 -1.29102 -2.77903 17.8583 -0.3950459 -3.23536 17.2737 0.2824581 -2.89888 17.7271 1.0711 -2.1202 17.7307 1.65862 -1.50747 17.5527 0.9664801 -1.14867 16.6395 1.13757 -1.34209 16.1387 1.93622 -0.384462 15.9773 1.56542 --0.641332 16.0509 1.586 --0.675315 15.6496 2.5297 --1.25586 16.4816 2.71904 --0.25321 16.5734 2.86834 -0.12381 17.4354 2.56546 -0.02889827 18.2421 3.13185 --0.08362913 18.6968 2.36022 -0.460568 19.4027 1.94047 --0.176184 20.1338 1.8605 --0.005404535 21.0883 1.68407 --0.923716 20.9229 1.25333 --1.18397 20.28 0.5181501 --0.50181 19.5299 0.6296351 --1.13942 19.0193 0.03415492 --1.99437 18.7508 0.5891121 --1.67405 17.973 1.12654 --2.02125 17.742 2.02912 --2.78851 18.271 2.4401 --3.04128 17.3312 2.51895 --3.47363 16.5652 2.03891 --3.32641 15.6433 1.59156 --2.31402 15.8681 1.63882 --1.98204 16.0918 0.7037461 --2.32094 16.9963 0.7324481 --2.56964 17.6899 0.05118072 --3.46455 17.2733 0.1348021 --3.92358 16.9164 0.9495841 --3.68374 17.7302 1.41665 --4.15213 18.5586 1.29552 --3.94066 18.6875 2.23518 --3.70992 18.3973 3.16562 --4.42848 17.7327 3.04279 --4.42269 16.8093 2.5853 --4.6135 17.5477 1.95493 --5.48583 17.3385 1.48943 --5.56177 17.8833 2.32269 --6.25062 17.2807 2.75285 --6.04636 16.3377 3.06366 --5.99379 15.3661 2.67272 --5.25129 14.9935 2.20611 --5.11506 14.7025 3.13457 --5.94825 14.742 3.70721 --6.76718 14.5218 4.17508 --7.64833 14.286 3.91217 --8.48066 13.6841 4.13956 --8.71028 12.7621 3.98458 --8.63706 11.8824 4.10091 --9.30519 11.9795 4.791 --9.60779 12.0998 5.71001 --9.9182 12.9455 5.97602 --10.4378 12.0748 6.27581 --11.3385 12.3258 6.58796 --11.9591 12.1253 7.34451 --11.1922 11.5639 7.31083 --10.7892 12.0831 8.01671 --10.8355 12.4553 9.00503 --10.7723 13.4059 9.3979 --9.99219 12.7641 9.51741 --9.7969 13.5445 9.03142 --9.21419 14.055 9.70512 --8.52356 14.1249 9.11537 --8.77146 14.3335 8.03152 --8.30906 13.442 8.13381 --7.65795 12.9101 7.5233 --7.77102 12.0284 7.06002 --8.54402 12.2986 6.58778 --8.00956 13.0284 6.1516 --8.32556 13.9354 5.98031 --9.26822 14.2408 5.7195 --10.2079 13.7981 5.6056 --11.1499 13.5043 5.94127 --11.4798 14.4963 6.07898 --11.2424 15.3901 5.61624 --12.1883 15.2412 5.31857 --12.9426 15.3517 5.96643 --13.257 14.9004 6.79878 --13.7201 15.7343 6.96362 --14.4846 16.1115 6.4297 --14.1576 17.0949 6.35454 --14.4024 18.0921 6.46292 --15.066 18.1074 7.21868 --14.7815 18.9005 7.73993 --14.3657 19.5818 7.08913 --14.3808 19.8247 6.07255 --13.4988 19.9126 6.4124 --12.8453 20.5526 6.94732 --12.8238 19.9155 7.66816 --12.7426 19.5732 8.57616 --12.3106 20.4421 8.54757 --11.7231 21.1386 8.19128 --11.1314 21.8719 8.50927 --11.0786 21.5382 9.40812 --11.1045 22.226 10.171 --11.224 23.1621 10.6017 --11.4934 23.8042 9.84163 --10.4935 23.8568 9.82033 --10.7217 23.1408 9.1468 --11.2725 23.8095 8.65374 --11.672 24.6458 8.92554 --12.0286 24.3617 8.05158 --11.3882 25.0955 7.76713 --11.5551 25.1529 6.75539 --11.2307 24.7723 5.85754 --10.998 25.4796 5.07811 --11.0224 24.9294 4.28228 --10.8878 24.7804 3.27606 --11.73 25.1761 3.60869 --11.8049 26.0698 3.97484 --12.4826 26.6494 3.57317 --12.6851 25.9648 2.8803 --12.2619 26.7898 2.38118 --11.2916 27.1111 2.37654 --10.3008 27.161 2.05817 --9.42947 27.0509 2.56853 --9.22768 26.2152 2.1585 --9.96686 25.8072 2.71565 --9.81155 26.4315 3.56138 --10.8184 26.6037 3.69458 --10.1974 27.3207 3.8354 --10.8469 27.9044 4.44608 --11.2456 28.4248 5.15947 --11.8924 28.6839 4.44442 --11.161 29.2096 3.88545 --10.5821 29.2773 4.70696 --10.0537 28.6776 5.33458 --10.1136 27.7222 5.62623 --9.16808 27.7237 5.37345 --8.32391 27.3597 4.94792 --8.50325 26.9036 5.84446 --8.39876 27.2097 6.82726 --9.08623 26.692 7.22173 --8.93361 25.7721 7.62513 --9.80909 25.5841 8.00477 --9.50356 25.4566 8.96193 --10.2822 24.7968 8.72291 --9.41941 24.5431 9.22336 --8.65687 25.1673 9.10779 --8.64887 26.0797 8.69144 --8.40991 26.9931 8.92713 --8.4163 27.9153 8.70296 --9.22486 27.5475 8.17626 --9.62621 27.2897 9.06818 --10.2576 28.03 9.10986 --9.41572 28.4272 8.71245 --10.0344 29.2053 8.72285 --10.3824 29.761 8.01683 --9.98536 30.5008 7.31604 --10.3977 30.4182 6.39354 --9.63828 30.9024 5.99087 --9.14583 31.6435 6.53671 --8.88123 30.6531 6.53538 --8.6163 30.6703 7.5364 --8.32974 30.1851 8.31819 --7.72426 29.9617 9.05667 --7.78054 29.5889 9.92911 --8.72622 29.5672 10.2577 --9.40472 28.8636 9.97381 --8.8878 28.0066 10.1673 --8.63503 27.0435 10.3864 --8.23552 26.8562 11.2144 --8.30371 25.9597 10.8453 --7.49626 25.4387 10.9248 --7.64323 25.9456 11.7435 --6.67118 25.8329 11.7934 --6.22392 25.4922 12.6391 --6.68724 25.2604 13.5174 --6.53063 24.2547 13.5146 --6.50803 24.1951 14.5109 --6.35159 23.1884 14.5512 --6.64698 22.3832 14.9289 --5.87524 22.0155 14.386 --6.46311 21.3609 13.8934 --5.8008 20.653 13.7103 --5.95663 20.8194 14.7108 --5.78892 20.0562 15.2081 --6.79034 20.1367 15.4707 --6.56838 19.4126 16.158 --6.33411 19.7905 17.1093 --5.69806 20.4256 17.5693 --6.38729 20.025 18.1749 --6.82747 20.8672 17.7611 --7.75607 20.5323 18.0544 --7.77128 21.4468 17.7469 --7.98902 21.4098 16.7648 --7.94715 21.6949 15.8156 --8.84359 21.9206 15.5293 --8.25721 22.4538 14.8739 --8.66028 21.5561 14.633 --7.73426 21.1808 14.4599 --7.7267 21.2213 13.4928 --7.91768 20.387 13.0664 --7.15212 19.9307 13.4764 --6.9748 20.0812 12.5389 --6.85838 19.0735 12.4001 --6.373 19.4113 11.5983 --5.53408 19.4063 11.096 --5.58046 18.3944 11.0819 --6.57878 18.2776 11.0732 --6.7716 19.1791 10.6589 --6.9496 18.8242 9.71626 --7.85146 18.7582 9.30556 --8.06712 17.9619 9.82626 --9.09339 18.0908 9.58696 --9.05845 18.5796 8.72757 --9.6113 19.286 9.18257 --9.10444 20.1718 9.28276 --8.43095 20.6762 9.80312 --8.15731 21.4969 9.38439 --7.38779 21.7312 8.8319 --7.06982 20.9082 8.39547 --7.07745 20.6091 7.42619 --6.75878 20.2437 6.46491 --7.16854 19.5161 7.03336 --7.28399 19.2871 6.06526 --8.16095 19.6872 6.26839 --8.55798 18.9445 5.70717 --7.79387 18.6912 5.21884 --8.15762 17.9344 5.56196 --8.32685 17.8129 6.57243 --8.09152 17.7756 7.59261 --7.13533 17.4485 7.56962 --7.19984 16.5419 7.06124 --6.37244 16.7261 7.59603 --5.53516 16.7906 7.10694 --6.0836 16.8038 6.33158 --5.36871 16.253 5.86744 --4.64863 15.7612 5.40358 --4.40184 16.0482 6.3464 --3.38989 15.9972 6.59618 --2.45828 15.6984 6.87665 --2.70979 15.0941 7.63502 --2.65614 14.4068 8.30152 --3.29823 13.8992 7.73664 --4.13357 13.314 7.63234 --3.93549 13.254 8.62703 --4.27471 13.7032 9.47636 --4.36827 14.2682 8.62852 --4.286 15.2722 8.68175 --5.16707 15.0771 8.20588 --5.71445 14.243 7.98784 --6.54056 14.6811 8.31724 --7.09888 14.4876 7.51583 --7.15116 14.4101 6.51772 --6.19464 14.1804 6.25818 --6.6048 14.7068 5.57449 --6.61881 15.7001 5.72489 --6.85365 16.0628 4.80607 --7.35745 16.4124 5.56792 --8.29022 16.015 5.61004 --8.95671 15.8277 6.27251 --9.85121 16.2713 5.94911 --9.28472 17.1194 5.97091 --9.91582 17.2196 5.2101 --10.7076 17.4083 5.87625 --11.3668 18.1029 5.93351 --11.3316 17.7913 6.86248 --11.9532 17.0945 6.55653 --12.0157 16.1564 6.19636 --11.1582 16.0164 6.71534 --10.636 16.5423 7.39594 --10.0846 16.3599 8.21242 --10.1966 15.6697 8.85723 --10.6821 16.5589 9.09104 --10.2897 17.4765 8.91214 --10.3983 18.4758 8.82049 --11.0062 18.1958 9.56373 --11.3912 18.9653 10.012 --11.9633 19.3029 10.6606 --12.6825 19.9727 10.2453 --13.001 19.2707 10.8808 --13.2225 18.4832 11.4649 --13.7364 17.9652 10.7489 --13.491 18.1487 9.8152 --13.6688 18.3196 8.90111 --14.0924 19.2215 9.15673 --14.8303 18.6162 9.01769 --15.546 18.5869 9.68826 --15.189 19.5417 9.94389 --15.3261 20.3852 9.54826 --16.0816 20.8648 10.0648 --16.0719 20.7038 11.0051 --15.392 21.2836 11.4137 --15.0814 21.6424 12.2386 --14.2255 22.0773 12.0597 --14.3175 21.5717 11.2119 --14.35 22.5412 10.9471 --15.1716 22.8083 10.4862 --14.6032 23.4951 10.9884 --15.0184 23.7336 11.8908 --15.6177 24.4219 11.4799 --14.9831 25.1431 11.806 --14.6591 25.9902 12.29 --14.0069 26.0659 11.5154 --13.7821 25.7609 10.5684 --14.0382 26.1255 9.65701 --14.6192 25.7191 9.07794 --14.1662 26.5375 8.57947 --13.4996 26.5519 7.78394 --13.0565 27.2796 7.28131 --12.3376 27.8084 7.70364 --12.5647 27.8163 8.73361 --12.3268 28.7715 8.73811 --11.6648 28.0278 8.98065 --12.1483 28.281 9.87824 --12.5058 29.0296 10.4544 --12.2797 29.8363 9.84363 --11.3144 29.8429 9.83197 --11.1412 30.8539 9.70813 --10.7327 31.2912 10.501 --9.95005 30.9185 10.9683 --9.51922 31.812 11.215 --8.61395 31.7393 11.5796 --7.62069 32.0891 11.4878 --6.98543 32.8509 11.6546 --6.65956 33.0836 10.7357 --5.76803 32.9386 11.1103 --5.03468 32.5617 10.5058 --4.18745 33.1165 10.898 --3.44285 33.7988 10.6909 --3.24273 33.6595 9.70195 --2.30534 33.5947 9.52734 --2.41434 32.8554 8.77001 --2.52222 33.5038 8.00066 --2.94476 33.217 7.12054 --3.27383 33.2976 6.1558 --3.81845 33.8591 6.73014 --3.46499 34.464 5.985 --4.19114 33.8307 5.53504 --4.40603 34.6095 6.07078 --5.27736 35.0532 6.11532 --5.26815 36.0484 6.0582 --4.70028 35.713 6.85318 --4.9557 35.9791 7.79962 --4.55111 35.1734 8.14245 --4.47178 34.4408 8.73101 --4.82932 33.5637 8.8421 --5.57064 33.2414 8.33791 --5.35456 32.2679 8.23034 --5.09874 31.3946 8.68109 --4.39697 30.7347 9.09035 --4.03461 29.8492 9.21395 --4.62377 30.043 9.99314 --5.02053 29.2529 10.446 --5.28538 28.4704 9.85525 --4.76731 29.2107 9.33744 --4.55711 29.5407 8.32919 --4.92283 28.6502 8.25345 --4.38789 27.7592 8.24648 --3.92974 28.2239 8.98901 --3.074 27.7321 8.62432 --2.1566 28.3162 8.49676 --2.64666 29.1577 8.89111 --2.84533 30.0454 8.53329 --2.20925 30.7923 8.63508 --2.21372 31.0146 9.62304 --2.55124 30.0652 9.43756 --2.70216 29.3833 10.1943 --3.12436 28.6663 10.7847 --4.067 28.8361 10.7292 --4.73832 28.6901 11.388 --4.14375 29.3822 11.8856 --4.43699 29.6376 12.8162 --5.17753 29.1313 12.3363 --5.88799 28.8099 12.81 --6.58178 28.043 12.5943 --6.31946 27.6086 13.401 --7.02774 26.9316 13.6603 --6.77608 27.0635 14.6372 --7.75785 27.2986 14.5927 --8.57901 27.8709 14.4942 --8.75431 27.1342 13.8436 --8.90921 27.4392 12.8929 --8.45285 28.2449 13.2187 --8.97362 29.0072 12.9034 --9.44538 29.1884 11.971 --10.1764 28.5595 11.8837 --10.7553 29.4404 11.9314 --10.9765 29.6709 12.84 --11.9793 29.4459 13.1197 --11.708 28.6105 13.4334 --12.4655 27.9558 13.4221 --12.6194 27.0188 13.5918 --12.5193 26.5194 14.4168 --12.7919 25.659 13.9317 --12.0326 25.7529 13.1727 --11.8423 24.8606 12.8716 --11.6441 23.9478 12.5819 --10.7338 24.3655 12.5403 --10.8929 24.3589 13.4936 --10.8971 24.919 14.3146 --10.0419 24.6402 14.7477 --10.4208 23.869 15.1769 --10.1459 23.2333 15.9657 --10.1997 22.281 15.869 --10.9178 21.7459 15.419 --10.4627 20.9052 15.2484 --9.45757 20.6309 15.045 --10.2096 20.7305 14.4045 --9.67737 19.9426 14.0449 --9.44708 20.0456 13.0371 --10.1636 20.3439 12.3764 --9.93726 21.2046 11.9582 --10.878 21.294 12.2193 --11.0462 20.4784 11.6643 --11.4437 20.3958 10.7256 --10.6169 19.9642 10.3173 --10.1121 20.7638 10.7503 --9.43844 20.1096 11.04 --8.42068 19.9867 11.2016 --8.13712 21.0161 11.011 --8.64852 21.8369 11.3814 --7.80182 22.2698 11.1089 --7.31843 22.9664 11.5622 --7.02471 23.8627 11.2141 --6.93736 23.6424 10.2278 --7.16013 23.413 9.31045 --6.88097 22.9832 8.49811 --7.31563 22.9877 7.5938 --7.49454 23.9111 7.78464 --8.24513 24.4824 7.5042 --8.64645 23.6841 8.02038 --9.45013 23.46 7.49977 --10.1766 22.7506 7.52309 --10.0913 21.7704 7.92333 --9.44326 21.0654 8.15634 --9.00747 20.5215 7.4962 --9.9194 20.3362 6.96614 --9.46075 20.8893 6.29151 --8.59556 20.6725 5.76904 --7.62193 20.9777 6.01872 --7.54378 21.6425 6.71835 --7.8336 22.3778 5.99442 --8.7014 22.0745 5.51478 --9.10231 22.8232 6.14775 --9.59108 23.7135 6.13938 --10.2764 22.9355 6.10374 --9.81053 22.7523 5.29022 --10.2986 22.1687 4.5773 --9.61676 22.6684 4.04598 --8.79499 22.8737 3.48155 --8.47979 21.9083 3.5764 --7.53564 21.9349 3.84552 --7.92729 21.6249 4.65492 --8.8892 21.3891 4.48529 --9.15564 20.4375 4.74056 --9.25875 19.9003 3.86467 --8.89102 20.0785 2.95756 --8.54433 20.2421 2.02005 --8.91626 19.354 1.83075 --9.83942 19.2573 2.38232 --10.6488 18.8306 1.94635 --11.324 18.8496 1.17435 --11.8358 19.2555 1.87561 --12.6039 19.1611 1.34553 --13.5834 18.8576 1.55826 --14.2076 18.4108 2.28143 --13.9109 19.2972 2.75964 --14.7489 19.3971 3.11732 --14.9109 19.8329 4.03503 --14.7385 20.196 5.06777 --15.4177 20.8694 5.08697 --14.8295 21.5392 4.62584 --14.5365 22.1167 3.89493 --14.7519 22.6375 4.82695 --15.0782 23.5123 4.38845 --14.4927 23.6345 3.49799 --14.4519 22.7284 3.10642 --13.5399 23.0164 3.06224 --12.7164 23.5819 2.77078 --12.4721 22.9288 3.51393 --13.2704 22.6873 4.05963 --13.2012 22.4541 5.0679 --12.5861 21.7299 5.41543 --12.3906 21.3418 4.56663 --12.1357 20.356 4.59511 --11.2186 20.7629 4.20567 --10.5819 21.3839 3.69541 --9.91111 21.3597 2.97195 --9.89914 20.3967 2.96763 --10.5884 20.3676 2.19941 --11.2271 20.5709 1.40792 --11.1249 21.4148 0.9303571 --10.9337 21.6488 0.0077598 --10.4352 21.933 -0.7746409 --10.2809 22.7056 -0.1415739 --10.1535 23.7122 -0.04546008 --9.6787 24.3731 -0.6079469 --10.2933 24.2237 -1.37613 --10.1628 23.2727 -1.43883 --9.588 22.4226 -1.41399 --8.82102 22.019 -1.84663 --7.87165 22.244 -1.65591 --8.20335 21.5092 -1.02498 --8.71766 22.0299 -0.2738599 --7.91513 22.2563 0.3206021 --8.01555 23.2288 0.2909331 --7.06753 22.9125 0.3337921 --6.75596 22.4776 1.15229 --6.09146 21.6744 1.39407 --6.35746 21.1275 2.1671 --6.23289 20.491 1.45777 --6.72771 19.7569 1.06988 --6.40541 20.4255 0.4028791 --5.87898 19.5314 0.4553071 --4.95733 19.2612 0.1149081 --4.68673 19.715 -0.7375399 --4.34603 18.8122 -0.9937629 --4.73714 18.0992 -1.57013 --4.61418 18.2579 -2.5283 --3.73969 18.0592 -2.178 --3.1983 17.5276 -2.76107 --3.45876 16.8411 -2.0271 --3.53714 16 -1.46206 --3.28982 15.1484 -1.81019 --3.77343 14.8653 -2.61369 --4.69259 14.6342 -2.88733 --4.64522 15.4693 -2.29562 --4.71563 16.432 -2.3915 --5.26857 16.6096 -3.22651 --4.81864 16.1617 -4.04931 --4.00198 16.5182 -4.40629 --4.00945 16.5454 -5.46276 --3.174 16.1126 -5.60349 --2.2981 16.5207 -5.37245 --1.62959 16.0833 -4.78494 --2.005 16.5212 -4.00926 --1.41827 17.2526 -4.24463 --0.737663 17.9472 -4.42708 --0.707975 18.6644 -3.77633 --0.477404 17.8623 -3.28177 --0.491491 17.0307 -2.61163 --1.18405 16.4317 -2.32401 --0.87908 15.4797 -2.57836 --1.05936 15.4036 -1.59522 --1.74512 14.74 -2.07016 --2.28566 13.9364 -1.86564 --2.56563 13.7466 -2.84878 --1.59764 13.5062 -2.74119 --1.39335 13.434 -1.81093 --0.789178 13.9324 -1.23541 --0.630491 14.4744 -0.5363729 --1.42254 14.0499 -0.2644969 --1.22407 13.2963 0.3092021 --1.20557 13.8385 1.10803 --0.310204 13.381 0.9451281 --0.208566 13.0277 1.85059 -0.112033 13.0655 2.77406 -0.855885 13.4166 2.21388 -1.71913 12.8561 2.36732 -2.14261 13.2269 1.53237 -2.37557 13.8036 0.7403961 -2.75784 12.9659 0.3603881 -2.98528 12.0948 0.8661851 -3.15158 12.5589 1.64824 -4.05116 12.0305 1.93617 -3.72786 11.3059 1.40974 -4.03358 10.4985 0.9882451 -3.85046 10.9665 0.1391871 -3.47699 11.7915 -0.1456819 -4.14219 12.5718 0.01946702 -4.49723 12.3617 -0.9354979 -4.21094 11.462 -0.9106189 -3.81845 10.8013 -1.61889 -4.01253 10.0446 -2.18509 -3.11203 9.79036 -1.89762 -2.4473 9.44114 -2.62352 -1.97905 8.66032 -3.00544 -2.69532 8.64203 -3.81414 -3.71184 8.55097 -3.8567 -4.68758 8.41798 -3.93152 -5.50505 8.79105 -4.21761 -5.96146 9.53224 -4.68463 -6.29175 9.78235 -3.81574 -5.64611 10.4331 -3.37308 -6.17562 11.2882 -3.38853 -5.74797 11.3421 -2.51246 -6.10933 12.2574 -2.18542 -6.82081 12.9787 -2.06302 -7.57666 12.7823 -2.74385 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1.12132 --7.33977 -7.75091 0.9030411 --6.83556 -6.87448 0.9853161 --7.83568 -6.79408 1.05395 --8.33363 -7.27487 0.2438741 --9.14178 -6.72569 0.4610531 --9.32293 -6.21423 1.28966 --9.95009 -6.33195 2.04751 --10.9632 -6.49091 1.73494 --10.6126 -7.40076 2.05154 --9.8087 -7.82985 2.54267 --9.58993 -7.71068 3.50286 --8.86256 -7.62766 2.83804 --8.31545 -8.19324 2.32049 --7.85709 -8.23699 3.24886 --7.54141 -7.32521 3.12105 --7.58713 -7.27306 2.1036 --8.33422 -6.61655 2.36262 --8.23622 -5.62875 2.38001 --8.92724 -5.26198 1.74788 --8.57077 -4.40053 2.05091 --7.68166 -4.82536 1.79214 --7.56074 -3.94514 1.2962 --7.02902 -4.63888 0.6917681 --6.89635 -5.60447 0.3935881 --6.93835 -6.37077 -0.2811859 --6.57045 -6.18362 -1.16533 --5.94403 -6.93639 -1.0336 --5.50206 -6.3275 -0.3962679 --5.81484 -6.80342 0.4559041 --5.1477 -6.71311 1.15813 --5.17986 -6.98153 2.13128 --5.47799 -6.99445 3.0306 --6.06193 -6.88907 3.82961 --5.7292 -7.81512 4.09145 --6.06185 -8.67253 4.5227 --5.32488 -9.30201 4.37926 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-0.3587009 --0.07822283 -3.23549 -1.05643 --0.428106 -2.37988 -0.7775749 --0.883838 -1.50207 -0.5620249 --1.18272 -2.24607 0.1411291 --0.722347 -2.18612 1.05283 -0.128696 -2.08644 0.5852701 -1.12233 -2.09671 0.6109281 -1.91318 -2.26381 0.07968072 -2.68129 -1.65855 0.3573331 -3.37601 -1.64886 1.00098 -2.63449 -1.91881 1.61951 -1.90728 -2.6326 1.63034 -2.24899 -3.23308 2.31808 -2.9137 -3.93897 2.41619 -3.0301 -3.53573 3.44249 -3.67235 -3.86698 4.08904 -3.48488 -4.50229 4.84306 -3.97706 -4.60086 5.79375 -4.06978 -5.5768 5.71723 -4.58661 -5.61048 6.62018 -4.09475 -5.0552 7.27425 -3.26925 -4.5776 6.95182 -2.39386 -4.4273 6.49079 -2.32123 -3.55287 6.79206 -1.63267 -3.11959 6.33452 -0.911761 -3.19061 7.10449 -0.07613857 -3.59656 6.74473 --0.136795 -2.57486 6.57032 --0.788555 -2.28166 7.15267 --0.584493 -1.46936 6.57502 --0.15887 -0.5883061 6.28814 -0.714452 -0.6004271 5.99473 -1.26103 -1.10396 6.72533 -0.357338 -1.15578 7.22655 --0.02966983 -0.2250141 7.28448 --0.180034 -0.04484897 8.26217 --0.711168 0.8334549 8.38534 --1.57076 0.5482409 8.72195 --1.16663 1.23719 9.34863 --1.99713 1.57378 8.8652 --2.5053 1.35477 8.01614 --2.93512 1.74288 7.19111 --3.37891 2.3733 6.57435 --3.67903 1.4562 6.20588 --3.66256 0.8233679 7.04884 --3.72016 1.17107 7.98768 --3.7146 1.85782 8.77204 --3.7232 2.35397 9.64058 --4.0995 3.2967 9.51425 --4.70535 3.60286 8.85224 --5.1693 2.99983 9.49489 --6.08956 3.05233 8.99466 --6.36721 3.97462 8.99291 --7.07708 4.19029 8.38901 --7.58076 4.4913 9.20248 --8.26433 4.16024 9.89639 --7.67349 4.55512 10.647 --8.05597 3.62925 10.7198 --7.9435 2.66495 11.1024 --7.58396 2.10884 10.3881 --7.79608 2.5195 9.52343 --7.82724 1.80054 8.87151 --8.66111 1.63352 8.38357 --9.07222 0.6767219 8.13744 --9.04338 -0.07914377 8.74978 --8.35766 -0.8584791 8.69146 --8.94506 -1.06356 7.89374 --8.25392 -0.4423921 7.50055 --8.06382 0.4155509 7.96232 --7.10606 0.2042439 7.84407 --6.31425 0.7975399 7.76879 --6.05446 1.74309 7.63503 --5.88319 1.3502 6.77837 --6.73816 1.09281 6.31818 --6.94238 0.6198309 5.42342 --7.76214 0.6800769 6.04483 --8.47298 0.8085199 5.22459 --9.01502 0.5352019 4.47289 --9.54604 0.2382199 5.29358 --8.80023 0.2170779 5.92721 --9.58948 0.4590359 6.37502 --10.5543 0.6497139 6.48332 --11.07 0.04291493 7.1491 --11.3052 -0.8343971 6.71035 --11.3939 -1.77962 6.97069 --11.9776 -2.4537 6.57936 --12.6991 -2.16566 7.24874 --13.1025 -2.59641 8.06675 --13.416 -1.74848 8.59796 --14.3265 -2.33733 8.5582 --14.9986 -1.57715 8.33084 --14.6866 -1.9283 7.43078 --15.6436 -2.31022 7.38312 --15.7321 -3.23239 7.6272 --14.9336 -3.24806 7.04557 --14.7495 -3.49552 7.99958 --15.1343 -3.90888 8.87761 --15.0341 -4.52608 9.69246 --14.1579 -4.5706 9.19657 --13.4306 -3.86419 8.91343 --12.6615 -3.45573 9.32579 --12.7748 -2.48016 8.95163 --11.8583 -2.23176 9.22924 --11.2258 -2.41529 9.93093 --12.1409 -2.283 10.2977 --12.7554 -1.4789 10.0736 --12.5042 -1.79145 11.0162 --13.1771 -2.50625 11.3292 --13.2945 -1.49843 11.5007 --13.8119 -1.28833 10.6254 --14.3558 -0.8961241 11.3476 --14.9573 -0.7719121 10.5391 --15.3671 -0.5158381 9.75632 --15.6554 0.4962639 9.71188 --16.4669 1.02757 9.69735 --16.9239 0.2878619 10.1884 --16.795 -0.5119051 10.833 --17.3233 -0.9286371 10.1169 --17.9003 -1.53496 9.59746 --18.8312 -1.53839 9.24783 --18.419 -2.41963 8.77454 --18.9629 -3.1781 8.42458 --18.3853 -3.57825 7.78315 --18.0551 -2.74294 7.45256 --17.3498 -2.17615 7.16022 --17.9443 -1.29666 7.13002 --17.8122 -1.16842 6.13755 --18.5356 -0.4191131 6.33706 --19.1599 -1.11058 5.94373 --19.6043 -0.3455701 5.54964 --19.753 -1.29959 5.1581 --20.0812 -0.5405311 4.59497 --20.9892 -0.1161791 4.72888 --20.5949 0.6532929 5.30865 --20.718 -0.1808591 5.82477 --21.3009 -0.9740661 5.85079 --20.4957 -1.54793 6.01556 --20.851 -1.83954 6.86934 --19.8886 -2.15355 6.953 --19.1618 -2.76549 7.18901 --19.5949 -3.17614 6.35648 --20.4163 -3.36997 5.7407 --20.7456 -2.74841 5.04995 --21.7135 -3.0382 4.87326 --22.0084 -3.79759 5.43515 --22.5455 -3.69963 6.21678 --21.5322 -3.55069 6.33498 --20.9944 -4.30631 5.91357 --21.6653 -5.02454 5.56417 --21.8906 -5.22584 4.6327 --22.236 -6.19439 4.60642 --22.136 -7.13678 4.37829 --22.5563 -7.68685 3.61776 --23.2376 -7.29286 3.00613 --22.8 -6.5743 3.37931 --23.443 -6.03809 3.91882 --23.79 -6.76359 4.49515 --23.8292 -7.61084 3.90571 --24.8033 -7.54284 3.94811 --25.0724 -6.64289 4.3289 --25.7831 -7.17918 4.80852 --25.0391 -7.57836 5.31641 --24.4711 -8.39308 5.50226 --24.7625 -8.5808 6.40293 --23.7002 -8.4737 6.38614 --23.6306 -7.47349 6.48781 --23.9674 -7.37908 7.43753 --24.8728 -7.60503 7.81357 --25.7772 -8.03633 7.47732 --26.7986 -8.21379 7.60739 --27.5229 -7.9706 7.0419 --27.8471 -8.89817 7.26341 --28.1121 -8.6893 8.21224 --28.9728 -9.02268 8.17426 --28.8008 -9.47214 7.25817 --28.8903 -10.3333 7.79188 --29.746 -10.5798 8.25109 --30.2959 -10.401 9.12726 --30.7124 -9.47618 8.9877 --30.8798 -8.49928 8.77141 --30.4961 -8.20407 7.89625 --30.9602 -7.89842 7.10152 --31.4638 -7.77651 6.30762 --31.6427 -8.74012 6.23402 --31.6774 -9.67418 5.91967 --31.0421 -10.2497 5.35899 --30.434 -9.95114 4.64196 --30.2946 -9.93402 3.684 --29.688 -9.6531 2.94686 --29.5911 -8.959 2.21303 --29.9523 -8.91761 1.21904 --29.1395 -9.26679 0.7553351 --28.503 -10.0408 0.5690901 --28.6741 -10.4062 1.53046 --27.7655 -10.5537 1.55209 --27.6485 -9.52329 1.54315 --26.8908 -9.45588 2.13679 --25.9656 -9.59319 2.21339 --24.9448 -9.70667 2.01664 --25.1802 -8.9631 1.35016 --24.5921 -9.64305 0.8507291 --24.3806 -8.67904 0.7143361 --23.5636 -8.75185 1.26997 --23.0839 -9.58895 0.8988761 --23.4821 -10.5274 0.7296581 --22.7368 -10.5616 1.41766 --23.604 -10.7885 1.85289 --23.9343 -11.7354 1.83459 --23.7885 -12.4241 2.53541 --23.0343 -12.3539 3.11046 --22.594 -11.5382 2.91653 --22.1069 -10.9557 3.73236 --22.6658 -10.1148 3.76703 --22.2654 -10.191 4.69965 --21.3227 -9.79043 4.83072 --21.4849 -8.89094 5.24785 --21.1539 -8.59825 4.32443 --22.0821 -8.75689 4.13776 --22.9614 -8.57513 4.54538 --23.5514 -8.69337 3.75768 --23.6217 -8.64355 2.69243 --22.5522 -8.49205 2.53009 --21.5255 -8.20206 2.42071 --20.8184 -7.44592 2.7268 --21.2732 -6.99189 1.93919 --20.5244 -6.55127 2.43428 --19.5055 -6.60945 2.38919 --19.6376 -6.25765 3.34364 --20.1163 -6.40019 4.20926 --20.0477 -6.18986 5.18335 --20.4173 -6.08217 6.08258 --20.1527 -6.84352 6.6312 --20.2438 -6.84642 7.62796 --20.1151 -6.02152 8.18266 --19.5463 -5.29809 7.79836 --18.5407 -5.2194 7.80755 --18.5422 -5.15157 8.78069 --17.6793 -5.34803 9.24246 --17.1312 -5.73615 8.47341 --16.5052 -6.51722 8.28069 --15.6275 -6.87766 8.45374 --14.859 -6.1837 8.17454 --14.3886 -6.80816 7.5019 --13.5538 -7.12615 7.12711 --12.9374 -7.98799 7.23576 --13.065 -8.48872 6.42189 --12.6729 -9.02608 5.55513 --12.6995 -9.95237 5.12177 --13.0213 -10.882 5.42496 --12.2789 -10.7597 6.13712 --11.5385 -10.4565 6.72089 --11.4599 -11.4333 6.58586 --10.9839 -12.0721 7.16727 --11.3923 -12.9527 6.85925 --10.4544 -13.2842 6.57464 --10.3448 -13.5834 7.55042 --9.36605 -13.4526 7.56272 --9.13512 -14.1902 6.88959 --9.05221 -14.9759 6.308 --8.09812 -14.8128 6.25897 --8.34814 -14.8619 5.2853 --8.28847 -14.0104 4.74117 --9.26922 -14.2976 4.5517 --9.56161 -13.3339 4.71015 --9.09019 -12.6176 4.36058 --9.69881 -11.7685 4.27918 --10.1788 -10.8784 4.21103 --10.2803 -10.4842 5.08128 --9.42287 -9.9416 5.21628 --8.69397 -9.26695 5.47643 --9.55931 -8.84293 5.67031 --9.62325 -7.89428 5.42089 --9.78625 -7.6749 6.34588 --10.5881 -7.49276 6.89485 --10.7426 -7.43651 7.86997 --10.5225 -8.37894 7.56393 --9.5659 -8.30768 7.45785 --8.60888 -8.25004 7.23432 --8.10368 -8.53678 6.46875 --8.16843 -7.77673 5.91658 --7.98731 -8.18694 5.10034 --8.56159 -8.64916 4.41937 --9.47951 -8.8574 4.10219 --10.2839 -9.4285 3.89998 --11.3399 -9.57069 4.26419 --11.4181 -8.69596 3.79048 --12.4444 -8.73447 3.54697 --13.1544 -9.02972 4.24557 --13.1293 -8.14467 4.70069 --12.214 -7.97171 4.52973 --12.5264 -7.60213 5.44221 --13.2552 -6.94897 5.48903 --12.8803 -6.52341 4.67416 --12.2577 -6.9935 4.04542 --12.23 -6.94654 3.07282 --13.1814 -7.23969 3.278 --13.6149 -6.90467 2.47307 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3.4942 11.4632 --4.89968 3.08074 12.3513 --4.49068 3.37885 13.2037 --4.05352 4.25809 13.1394 --3.94307 4.81927 12.2588 --3.38518 3.99847 12.2677 --2.5382 4.46164 12.7445 --2.46159 4.16418 13.6911 --2.5648 4.80279 14.4812 --3.52272 5.00023 14.5712 --2.81483 5.35908 15.2352 --3.31535 4.79501 15.9251 --2.6123 5.24337 16.4454 --3.19615 5.70898 17.0755 --3.86599 6.38646 17.3141 --3.79796 6.18136 16.3679 --4.39236 6.84587 15.8972 --5.17015 7.29948 16.2787 --5.84197 7.54013 15.608 --6.01217 6.57423 15.5502 --5.51044 6.06141 14.8673 --4.58584 6.25247 14.6593 --4.66033 6.03996 13.6564 --3.89407 6.41103 13.034 --3.71748 6.22819 12.0787 --4.16699 6.91125 11.4762 --3.94628 7.89989 11.693 --3.28022 7.29523 12.0774 --2.72851 7.85606 11.43 --2.13459 8.50736 11.1061 --1.23353 8.36916 10.8326 --0.527177 7.71125 10.5514 --0.349383 7.03771 11.314 --0.314746 8.01542 11.5593 -0.591904 8.4892 11.5448 -1.4389 8.57948 12.0841 -1.33297 9.46995 12.5998 -0.851472 9.78219 13.4219 --0.177644 9.87428 13.7594 --0.427083 9.74756 12.7678 --1.3353 9.35121 12.9537 --1.70024 10.2721 12.9008 --2.0931 10.032 11.9578 --1.92929 10.1051 11.0302 --1.0527 10.528 11.2508 --0.334725 10.4059 10.5211 --1.09095 10.0234 10.0642 --1.60538 9.21796 9.96238 --2.62858 9.21152 9.82606 --3.43167 9.23115 10.4479 --3.22991 10.2541 9.99223 --3.55133 9.85172 9.11907 --3.54485 10.8632 8.95226 --3.89975 11.2833 8.09805 --4.76235 11.4185 7.70406 --4.62139 12.2467 7.08888 --4.67567 11.5898 6.34321 --5.3691 10.8657 6.38637 --4.44004 10.4611 6.55982 --3.45934 10.2287 6.61719 --4.04349 9.42249 6.44824 --4.55902 8.63555 6.92527 --4.01416 8.36923 7.70348 --3.05104 7.99184 7.63369 --2.13766 8.30584 7.60096 --1.81268 9.14375 7.17488 --1.66329 10.1056 6.95987 --1.76072 9.74184 6.03042 --1.44697 10.6545 5.80372 --1.02043 11.6261 5.86735 --0.347541 11.2177 6.4096 -0.258269 12.0513 6.59011 --0.10767 11.7881 7.49317 -0.893676 11.7674 7.55022 -1.09597 10.841 7.58973 -0.34784 10.6952 8.26225 --0.474442 10.0596 8.18613 --0.446257 10.8234 8.85446 -0.154289 10.0281 9.08933 -0.257695 9.22195 8.57897 -1.25171 8.9118 8.4777 -0.736533 8.53479 7.74322 --0.149708 7.99524 7.80566 -0.522899 7.33793 8.12932 --0.326996 6.97648 8.4417 -0.08116177 6.28844 9.07703 --0.747868 6.66108 9.4683 --0.839754 7.63454 9.22486 --1.432 7.43562 8.43939 --1.6246 6.57431 7.98528 --0.953214 6.94702 7.25577 --1.72726 6.72931 6.63524 --1.3209 7.16476 5.89604 --1.99405 6.87298 5.12553 --2.44381 7.57684 4.63766 --2.82326 8.04941 5.44157 --3.30461 7.44274 6.03957 --3.69629 7.23254 6.90383 --3.6088 6.39884 6.41614 --3.94607 6.23195 5.51548 --4.90221 6.48635 5.6415 --5.45531 5.95674 5.03023 --6.4002 6.10951 5.19897 --6.04406 6.91052 4.68128 --5.32295 6.76913 3.88619 --6.28906 7.06921 3.68998 --6.82914 6.31462 3.39299 --6.61596 5.37988 3.03909 --7.3079 5.00114 3.6307 --6.91151 4.66733 4.39263 --6.87273 4.92055 5.40103 --6.56384 4.03523 5.58065 --6.14801 3.77822 6.391 --5.98561 4.34983 7.15874 --5.6288 4.59255 8.10602 --4.8601 5.21066 7.89073 --4.40017 6.03088 7.67945 --4.23645 6.55095 8.54546 --3.32219 6.20531 8.3474 --2.68214 6.07936 9.12878 --1.97887 5.50561 8.65302 --1.87406 4.75613 9.31545 --1.14324 5.00448 9.9003 --0.869637 5.42802 10.693 --0.54364 4.58634 10.9918 --1.53977 4.4375 11.1283 --2.28043 4.73818 11.8244 --1.89965 5.63832 12.1339 --2.26837 6.41493 11.6423 --1.70387 6.92853 12.2248 --1.7907 6.53942 13.1453 --0.994715 6.15224 13.6917 --1.38114 5.87656 14.5962 --2.32418 6.08959 14.4726 --2.69008 6.98905 14.5035 --2.90216 7.89765 14.274 --2.82982 8.22728 13.3217 --3.81647 8.3475 13.2422 --4.20021 8.94536 14.0087 --4.38557 7.98575 14.2251 --4.55239 8.29604 15.1019 --5.39764 8.56019 14.6008 --6.27325 8.94769 14.9773 --6.80551 8.7503 15.8325 --7.79511 8.5195 15.943 --7.68748 8.87793 14.9678 --8.52514 9.41219 14.9546 --9.17728 10.1236 15.1858 --9.20804 11.125 15.0151 --9.84193 10.5516 14.4456 --10.2261 10.5041 13.596 --10.3534 9.55721 13.8659 --9.9089 8.75648 14.3288 --9.59659 8.13428 13.6277 --9.43179 7.7906 12.6733 --10.3678 7.58929 12.6974 --9.67188 6.79784 12.9465 --8.92323 6.65916 13.6417 --8.94491 5.74159 13.799 --9.81286 5.87387 14.1247 --10.7117 5.91548 14.5639 --11.0074 5.5899 15.412 --11.2619 4.91773 16.118 --11.2675 5.74598 16.7119 --12.2139 6.14628 16.5112 --13.081 5.63259 16.3911 --13.3993 5.0809 17.0905 --12.541 4.60097 16.955 --12.0568 3.94054 16.4125 --11.4901 3.49721 15.6613 --10.6168 3.13161 15.7515 --10.0492 3.79341 15.1847 --9.21478 4.00485 15.7191 --9.06616 3.04213 15.8331 --9.55061 2.22841 15.5237 --9.96275 1.34043 15.206 --9.81048 0.6915399 14.5041 --9.13119 0.06653543 14.8625 --8.66643 0.07178103 15.7017 --9.07906 0.8022029 16.2011 --8.47326 0.9682909 15.3753 --7.74446 1.61575 14.9932 --7.14814 0.7939719 15.1816 --7.13582 0.1740409 15.9863 --7.22022 0.5054089 16.8598 --6.64208 0.8622849 17.6311 --7.05831 1.46514 18.344 --6.30095 0.9823999 18.7832 --6.45359 0.1881929 19.3683 --6.27281 0.9946179 20.0133 --6.5212 1.80965 19.3878 --7.55521 1.56817 19.4224 --7.89385 2.07691 18.5435 --8.85226 2.27199 18.2555 --9.08515 1.44169 18.8415 --8.91947 0.4828319 19.1229 --8.08843 0.3127129 19.5711 --7.69407 -0.3244541 18.9996 --7.27086 -1.0763 19.3933 --7.05641 -1.41415 20.3437 --7.82329 -1.38555 20.9946 --7.29391 -0.9320491 21.7121 --6.67076 -0.7502901 22.4474 --7.23388 -0.5022371 23.3413 --7.50842 -0.5256911 24.3238 --7.63703 -1.50683 24.6253 --8.21939 -2.18865 24.2094 --8.22691 -1.62573 23.3819 --7.91253 -2.22182 22.6522 --7.09197 -2.15326 23.1464 --6.95474 -3.09519 22.8865 --6.93542 -4.02553 23.3071 --6.88006 -3.33281 24.0833 --6.67724 -4.02408 24.7692 --6.49662 -4.5802 25.5943 --5.73096 -3.98693 26.013 --6.50824 -3.2626 25.9869 --7.29116 -3.75803 25.8734 --8.03204 -3.52123 26.5657 --8.53601 -4.32659 26.5969 --9.4934 -4.52432 26.7511 --9.19591 -5.15098 27.5242 --10.2157 -5.26457 27.356 --10.4582 -5.29809 28.2956 --10.8022 -4.5565 28.9102 --10.8178 -3.76798 29.5732 --11.5312 -3.88711 28.966 --10.8459 -3.13255 28.7077 --10.1623 -2.41776 28.651 --10.9445 -2.42123 27.9418 --11.4935 -1.7409 28.4434 --10.972 -1.04424 28.9034 --10.1436 -1.47161 29.2654 --9.34568 -1.82636 29.7777 --9.81818 -1.92695 30.7014 --10.6304 -2.21054 31.225 --11.3369 -1.56574 31.297 --11.6165 -2.04865 32.0672 --12.0948 -2.94435 31.6494 --11.8791 -2.46847 30.7249 --12.1532 -3.45362 30.4995 --12.1272 -4.45112 30.8605 --11.7169 -5.24954 31.0187 --11.1793 -4.46529 30.7829 --10.5961 -4.06153 31.4418 --9.94057 -3.56386 30.9229 --9.26757 -3.70083 30.2425 --8.25234 -3.4932 29.9969 --7.68623 -3.01594 30.7236 --6.88053 -2.62972 30.397 --5.88347 -2.56345 30.715 --5.01156 -2.11087 30.8838 --4.48271 -2.97004 30.9932 --3.77305 -2.62339 31.5378 --3.71318 -1.65077 31.1442 --2.92682 -1.10004 30.9526 --2.33131 -0.3124831 31.2791 --1.64065 -1.12122 31.3048 --1.10939 -0.8661781 30.5027 --1.08712 -1.3632 29.586 --0.24091 -1.96752 29.4656 --0.429319 -1.75874 28.4853 --0.783835 -2.15648 27.5835 --1.6561 -1.98449 27.7426 --1.69679 -2.98727 27.9991 --2.37261 -3.03852 27.296 --3.2781 -2.8864 26.8666 --3.21352 -2.12205 26.2981 --2.59796 -2.40522 25.5345 --1.73365 -1.95194 25.5726 --1.64609 -1.32461 24.7223 --2.4568 -1.02371 25.3029 --2.96442 -0.2594071 24.6979 --3.57426 -1.04627 24.8369 --4.5425 -0.6538601 24.6278 --5.44121 -0.9810181 24.8567 --4.90843 -1.41591 25.6075 --5.12613 -2.3005 25.2039 --4.64385 -2.64852 24.3723 --3.78141 -2.57055 24.804 --2.86772 -2.90469 24.6501 --2.15604 -3.45435 24.1998 --2.47706 -4.2908 23.7343 --3.44741 -4.09293 23.946 --3.19349 -3.76077 23.0241 --3.52078 -3.38444 22.2145 --3.86066 -2.62264 21.8457 --2.85942 -2.8387 21.7735 --1.93879 -2.41375 21.9507 --1.77573 -2.28829 20.9488 --1.31199 -1.36995 21.123 --0.802421 -1.95324 20.4106 --1.1651 -2.52156 19.8437 --2.14068 -2.19427 19.8958 --2.75939 -2.60443 19.3321 --1.84206 -2.40191 18.8747 --1.06792 -2.75147 18.3181 --1.35313 -3.70872 18.6384 --1.15728 -4.24904 17.7849 --1.98613 -4.88198 17.531 --1.64816 -4.79613 18.4637 --2.18902 -5.08388 19.2484 --3.1157 -5.47209 19.1725 --4.00392 -4.94444 19.2225 --3.92378 -5.2015 18.2462 --3.69565 -4.67564 17.4142 --2.9967 -4.46789 16.7217 --2.6737 -5.38769 16.9716 --2.03776 -6.15211 16.7494 --2.70852 -6.51883 17.3921 --3.70212 -6.4088 17.2801 --3.4814 -7.10076 16.6073 --4.32392 -7.50704 16.9362 --4.31912 -8.30834 17.4777 --5.27928 -8.10106 17.7386 --6.30521 -8.41238 17.7195 --5.95601 -8.27572 16.8171 --5.59574 -8.43346 15.9225 --5.80591 -7.58254 15.4705 --6.24395 -7.00943 14.8071 --6.58093 -6.1752 14.4879 --7.33803 -6.63504 15.0727 --7.35287 -7.26471 15.9336 --6.83367 -6.39506 15.9244 --7.2978 -6.76241 16.7244 --6.5587 -7.35353 16.4628 --6.94321 -8.24447 16.1485 --6.72081 -9.07574 16.8284 --5.80016 -9.48924 16.6334 --5.35016 -10.2833 16.8487 --5.78981 -11.1168 17.0087 --6.62125 -11.2196 17.5397 --7.10156 -10.5272 17.1386 --7.37522 -9.71971 17.5889 --7.07531 -9.85534 18.529 --8.01196 -10.3285 18.4998 --7.98373 -9.61958 19.1575 --8.61213 -8.96609 18.6798 --8.84074 -9.12058 17.7213 --8.77405 -9.80681 16.8979 --9.13785 -10.3994 16.1503 --10.124 -10.6844 16.0407 --11.1375 -10.6023 15.86 --11.0375 -10.5126 16.8605 --10.6826 -10.8534 17.6821 --9.6329 -10.8626 17.7922 --9.67044 -11.1272 18.7127 --8.95365 -11.461 19.3005 --9.34314 -11.461 20.1984 --9.42022 -11.955 21.076 --8.77519 -12.586 20.6106 --7.95002 -12.7926 20.0492 --6.98403 -13.1237 19.986 --7.02688 -13.8101 20.6748 --6.83362 -13.3739 21.5413 --6.32111 -12.6212 21.8621 --6.54723 -12.4777 20.8939 --6.95839 -11.7282 21.4445 --7.1198 -10.8358 21.7547 --6.12733 -10.9464 21.9014 --5.76075 -10.9846 20.931 --5.48358 -10.2446 20.2315 --5.02342 -9.53439 20.7755 --4.94829 -8.84202 20.024 --4.22582 -9.02331 19.407 --3.91009 -8.51404 18.607 --3.06391 -8.56756 19.0534 --2.23907 -8.75966 18.5815 --2.32046 -8.74538 17.5747 --2.90261 -8.90824 16.7905 --3.11086 -8.56597 15.8316 --3.62599 -8.74579 14.9704 --4.2833 -9.40074 15.2515 --4.43787 -9.67338 14.2448 --3.83644 -9.95462 13.4035 --4.24018 -10.6613 12.8104 --3.59824 -10.0719 12.2166 --3.86213 -10.0443 11.2367 --3.60415 -9.27304 10.7547 --2.93779 -9.66163 10.1537 --2.56607 -8.95812 10.7162 --1.75285 -8.77549 11.3065 --1.25895 -9.53537 11.8097 --0.392311 -9.94437 11.5503 --1.02561 -9.9082 10.8417 --0.274919 -9.42106 10.3838 -0.149082 -8.57021 10.3815 --0.12514 -8.72708 11.2997 -0.605462 -8.06588 11.406 -0.486002 -7.64826 12.3685 -1.38987 -7.09402 12.6473 -1.54931 -6.83413 11.6812 -2.17167 -6.29376 12.2161 -1.8855 -5.35329 12.0156 -1.99903 -5.81926 11.1326 -1.04462 -5.6966 10.7749 -0.256095 -6.12228 10.2572 --0.310421 -5.59981 10.8494 -0.468424 -5.35838 11.451 -0.681269 -4.46656 11.0998 -1.65952 -4.35086 11.18 -2.24714 -3.75328 11.5912 -1.75759 -4.20899 12.1983 -1.06196 -3.58475 12.5059 -0.336286 -4.19673 12.4228 --0.03167633 -4.96928 12.9654 --0.452136 -4.30665 13.4969 --0.599502 -5.07432 14.0854 --0.08005263 -5.84849 14.1312 -0.790041 -5.27308 14.1979 -1.17571 -4.71181 14.9512 -2.02791 -4.73739 15.4269 -1.24608 -4.625 16.0875 -1.08559 -3.93566 16.8071 -1.64291 -3.45855 17.6014 -1.23463 -4.33852 18.0695 -1.13245 -5.03726 17.3642 -1.43692 -5.71395 18.0108 -0.862523 -6.35186 17.5004 --0.06090333 -6.71719 17.5568 --0.311585 -6.28907 16.6344 --0.563513 -7.0607 16.1976 --0.872112 -6.29358 15.6758 --0.46517 -5.48299 15.1916 --1.10867 -4.75024 15.0563 --2.01375 -4.35534 15.0505 --2.72631 -4.5263 14.348 --2.67638 -3.70669 13.6913 --3.00621 -2.82511 14.1227 --2.21063 -2.62621 14.6233 --2.45501 -1.96208 13.793 --2.84394 -2.46605 12.9868 --2.06715 -3.03915 12.738 --1.14589 -3.4519 13.0479 --1.19278 -3.18115 14.0265 --0.548949 -2.35636 14.2431 --0.358188 -1.93434 15.1926 --1.29288 -1.74581 15.5282 --1.79159 -1.70995 16.4533 --2.08949 -2.60781 16.2329 --1.36415 -3.0747 16.7165 --1.34129 -3.59945 15.9775 --0.493915 -3.33835 15.6348 -0.381722 -2.89778 15.4777 -1.34917 -2.73743 15.3064 -1.05328 -1.92416 15.6699 -0.53346 -1.45169 16.3717 -0.710963 -1.54428 17.2761 -0.485846 -1.12302 18.0722 --0.175816 -0.4101681 18.1205 -0.522107 0.01083293 17.5461 --0.183227 0.7050479 17.5736 --0.09816243 1.09841 16.5934 --0.882653 1.41526 16.1129 --1.76628 0.8978589 15.8006 --1.09268 0.1896959 15.6147 --1.79488 -0.3547611 15.0799 --2.33796 -0.1611101 15.8618 --2.5377 0.4531059 15.1295 --2.64039 0.4649719 14.1403 --3.35878 0.5101699 13.4452 --4.23745 0.9225439 13.3935 --4.76698 0.2835549 12.9055 --4.85113 0.3164519 11.8754 --5.6994 0.6042979 12.2902 --6.00093 0.8590669 11.3323 --6.06907 1.81673 11.0426 --6.67463 1.26325 10.5502 --7.31623 0.6363999 10.1247 --8.2455 0.5818589 10.0451 --8.88437 1.2162 9.51508 --9.31783 2.06746 9.70156 --10.1044 2.73036 9.48264 --10.5632 1.82053 9.39042 --10.2028 1.97337 10.2713 --10.4588 1.69637 11.171 --11.4505 1.95156 11.1066 --11.8244 1.40418 10.3259 --12.589 1.45814 10.9687 --12.5297 2.08772 11.7639 --11.951 2.76806 11.4434 --12.8439 2.75987 10.9884 --12.3644 3.57143 10.6289 --12.9402 3.75365 11.4237 --13.5825 4.27895 10.8917 --13.4086 5.13209 11.3238 --12.5889 5.65374 11.3923 --13.1343 6.1937 11.9381 --12.3227 6.84616 11.9491 --13.0663 7.43543 11.5406 --13.2373 7.57946 10.5686 --14.2485 7.47404 10.5257 --14.8986 7.86916 9.85107 --15.856 7.42691 9.71315 --15.8452 7.54053 8.6943 --15.307 7.45361 7.85508 --16.0107 6.72168 7.82421 --15.8389 6.17202 7.04386 --15.9353 5.25408 6.67924 --15.9432 4.48542 6.0295 --16.9013 4.3364 6.29861 --17.5701 3.64247 6.55703 --17.1462 2.85743 7.04756 --18.133 2.68737 6.87938 --18.899 2.95836 7.52941 --18.8691 2.11515 8.08872 --18.7004 1.16265 7.81354 --18.19 0.3010649 7.66665 --18.8371 -0.3056651 8.07971 --19.0493 0.2309129 8.91455 --18.576 1.13695 9.05767 --18.573 1.88912 9.68494 --19.3754 2.1555 9.16054 --19.979 2.71011 9.78031 --20.6344 3.49517 9.78648 --20.3889 3.43901 10.782 --19.6876 4.15156 10.9233 --19.9252 5.00812 11.3467 --19.6186 5.83298 10.7654 --20.1573 6.58012 10.42 --19.6918 7.44918 10.0712 --18.9742 7.49434 10.7154 --17.931 7.47347 10.6981 --17.8508 7.72414 9.71155 --18.5615 7.95478 9.04417 --17.7006 8.14471 8.60276 --16.6642 8.24952 8.57516 --15.9058 8.59178 7.9672 --15.3552 8.34372 8.81139 --14.6084 8.75239 9.40578 --14.2244 9.04614 8.52393 --14.4015 8.68682 7.60671 --14.1742 9.19992 6.79667 --13.8524 8.25601 6.62931 --14.5706 8.05865 5.96413 --14.5233 8.99312 5.55202 --14.4294 9.96627 5.46254 --13.4951 9.81921 5.64735 --12.8862 9.50485 6.41514 --11.9925 9.8182 6.76104 --11.5511 9.56146 7.63152 --10.8186 9.9835 8.23854 --10.2462 9.22586 8.64381 --9.88788 9.77025 9.37055 --9.62609 9.68278 10.3025 --8.90211 10.4222 10.4391 --8.32482 10.6296 9.70637 --7.59984 10.8031 10.3587 --6.84556 10.1265 10.431 --6.10837 10.5092 11.0591 --6.02022 11.3494 10.4642 --5.21203 11.5956 9.88522 --4.85507 10.8236 10.5581 --4.85994 9.84128 10.697 --4.39634 9.47594 9.91131 --4.33216 8.51271 9.80911 --5.20243 8.54133 9.31447 --6.03103 8.12546 8.9545 --5.85982 8.10103 7.91277 --5.51729 7.19683 8.01301 --6.10864 6.98984 7.24208 --6.86437 6.50129 7.44652 --7.56231 6.86398 6.87495 --6.99548 7.58646 6.56137 --7.11816 8.46963 6.94121 --6.50016 9.06276 7.42661 --6.51745 10.0346 7.34926 --7.27642 10.1134 8.01784 --7.70651 10.7867 7.33845 --8.00549 9.95435 6.96353 --8.21929 9.04247 7.24914 --8.68047 8.82474 8.15967 --7.85611 8.25914 8.08098 --8.23501 8.1751 9.05778 --7.53581 8.91789 8.90755 --7.33967 8.48725 9.74887 --7.14959 8.85293 10.7401 --8.0018 8.47298 10.7505 --8.61432 8.70168 9.96665 --9.26014 7.86009 9.78408 --9.90223 7.33489 10.3644 --9.65105 7.97972 11.0722 --8.8714 8.63809 11.07 --9.203 9.00601 11.8991 --9.80544 9.55419 12.3783 --9.28456 10.3352 12.8621 --9.69225 11.1767 12.5662 --9.03911 11.6404 12.0258 --8.69329 11.924 11.12 --8.96591 12.9182 11.1665 --8.10278 12.8059 10.5753 --7.99085 13.2565 9.77194 --7.08784 13.3365 9.38313 --7.22932 12.7954 8.49965 --8.07834 12.2391 8.59635 --9.00125 12.2408 9.02422 --9.87248 11.7442 9.12226 --10.2701 10.8446 9.13956 --10.6811 10.7863 10.0386 --10.4239 11.2996 10.8185 --11.3231 10.7404 10.8041 --12.1982 10.9808 11.2628 --11.992 11.624 10.6102 --12.9867 11.8279 10.4976 --13.1912 12.4494 9.83758 --12.8578 12.1833 8.91052 --11.9216 12.0799 9.1765 --11.9463 11.097 9.14009 --12.5984 10.4129 9.49229 --12.8375 10.0412 10.4131 --11.8179 9.98614 10.1741 --11.1639 9.65139 9.41039 --10.837 8.71439 9.36759 --11.1589 7.74809 9.0863 --12.1579 7.96713 9.22428 --11.8695 7.88005 8.28571 --11.1597 7.28984 7.79508 --10.5411 7.89865 7.35078 --10.1158 7.64266 8.29519 --9.97184 6.99227 9.01332 --9.06727 6.68901 9.32356 --8.5644 6.96219 10.1706 --8.5637 5.92967 10.1221 --8.46588 5.65961 11.0521 --8.98366 4.95696 10.5783 --9.79828 4.52449 10.297 --10.6292 4.92354 10.6273 --10.2768 5.75586 10.0816 --10.5825 5.43513 9.17456 --11.4547 4.97996 9.29558 --11.3104 4.03905 9.01654 --11.6262 4.48819 8.17471 --12.6485 4.31601 8.31302 --13.045 4.84579 7.59517 --13.3186 5.76796 7.78117 --13.9159 5.23765 8.4153 --14.5389 4.58841 8.88079 --15.0265 5.43951 8.83734 --14.5364 6.17146 8.338 --14.3918 6.21084 7.31039 --14.1634 6.36404 6.39368 --14.6739 5.73099 5.80543 --15.2847 5.14738 5.22985 --15.6926 4.34405 4.90062 --15.7585 5.0093 4.18366 --15.5031 4.01591 3.89373 --16.1272 3.77777 3.1988 --16.4634 2.82813 3.1113 --17.3157 3.01116 2.64126 --17.6723 3.86891 2.33719 --18.0409 3.3833 1.53222 --18.2165 2.88017 0.7361461 --17.7357 2.0963 0.2453051 --16.7372 1.83455 0.2045991 --16.913 2.81088 -0.1856809 --16.7582 3.12696 -1.1201 --15.9276 3.37958 -0.6253209 --15.6897 3.02213 0.2853951 --15.3035 2.07581 0.4431411 --14.3681 2.28554 0.1505561 --14.2132 1.65168 -0.6012719 --14.1456 0.6139589 -0.7033069 --14.9476 0.3851959 -0.2966519 --14.9304 0.9993829 0.4873221 --15.8009 1.01347 0.9975961 --14.9195 0.9405769 1.40845 --15.5823 0.9411189 2.21365 --15.9164 1.19222 3.20517 --15.5115 0.8742359 3.95977 --15.8877 1.40779 4.74973 --16.4428 1.36976 5.63769 --16.4298 0.5734729 6.16709 --16.184 -0.3402871 6.18573 --16.1932 0.1013339 5.26551 --16.7967 0.2425449 4.45964 --17.1429 -0.7417671 4.54086 --17.4037 -1.02883 3.61758 --17.492 -1.94334 3.24891 --17.9636 -2.31334 2.41669 --18.8062 -1.96075 2.70663 --19.677 -1.41924 2.57433 --18.8454 -0.8433801 2.72582 --19.542 -0.1429751 2.9508 --18.6644 0.1049059 3.41709 --17.8275 0.6973629 3.72347 --18.0774 1.67127 3.58641 --18.8037 1.66641 4.32622 --18.1919 1.99438 5.03676 --18.8035 1.28023 5.42442 --19.795 1.5297 5.50707 --20.4929 1.43578 6.11578 --21.1094 2.12254 5.77178 --21.7258 2.03652 6.58769 --21.1802 1.4012 7.0708 --20.7785 1.63918 7.92788 --20.3834 0.7471979 8.00737 --21.3151 0.3441479 7.92243 --20.9722 0.1772349 8.83804 --20.8551 0.8378309 9.57737 --21.7451 0.6685049 9.91822 --22.2344 1.00464 9.14864 --22.0374 1.98432 9.12114 --22.7204 2.14435 8.45576 --23.1886 2.2542 7.46494 --23.9576 1.70007 7.8585 --24.1455 2.59411 8.28077 --24.7304 2.15813 8.86213 --25.1769 2.2918 9.80419 --24.4549 1.85282 10.3922 --24.3285 2.69548 10.7831 --23.3499 2.51133 11.0813 --22.5664 3.10964 10.78 --22.3368 3.38533 9.87491 --23.2836 3.88289 9.82612 --24.1449 4.07483 9.38539 --24.9055 4.61902 8.98251 --25.5013 5.42584 8.98782 --25.631 5.19946 8.01619 --24.6605 4.86676 7.70353 --23.8525 4.31714 7.4083 --22.9661 4.24454 7.07742 --22.7094 4.43687 8.05281 --22.9206 4.94653 8.89688 --23.8284 4.93664 8.59372 --24.3819 5.7347 8.9128 --23.6262 6.18228 9.39338 --24.1193 6.98848 9.33498 --24.2053 7.94083 9.05715 --23.5087 7.46045 8.43986 --23.2834 8.42186 8.63737 --22.4341 8.89123 8.41329 --22.2178 9.82719 8.46512 --21.8106 9.43343 7.69509 --20.894 9.55573 7.30492 --20.0654 8.93305 7.34534 --19.265 9.2212 7.67301 --18.3816 9.44673 8.08812 --17.731 9.01057 7.45689 --17.0426 9.6192 7.17253 --17.8298 9.79194 6.55086 --17.7975 10.4472 7.3119 --17.5255 10.7146 8.25237 --17.5148 10.6378 9.17237 --18.0964 10.7002 9.99016 --18.3907 10.025 9.30533 --17.8138 9.57765 9.97503 --18.1396 8.75761 10.448 --19.0531 8.78066 10.2435 --20.0016 9.12187 10.0988 --20.9569 8.94695 10.1869 --21.2294 8.0352 9.98872 --21.2522 7.04759 10.3436 --21.9704 6.9235 9.67152 --21.424 6.12567 9.42417 --20.6913 5.48032 9.16043 --20.1316 6.24326 9.07872 --19.1846 5.76322 9.07801 --18.3793 6.30126 8.81004 --18.3877 6.48004 7.85202 --17.624 7.14808 7.66342 --17.3135 7.04684 8.60807 --16.791 6.77513 9.38353 --16.7177 5.82704 9.14941 --15.8721 5.61947 9.71921 --16.3782 5.68636 10.6139 --17.092 6.38617 10.4225 --17.5443 6.01977 11.3014 --17.4926 7.01393 11.5026 --16.7948 7.54734 11.9959 --16.1046 8.08924 11.4435 --15.7626 8.46777 12.2784 --15.451 9.34608 12.7352 --14.5988 8.9751 12.4451 --13.7541 9.33552 12.8393 --12.8093 9.43466 12.7085 --11.8455 9.60099 12.9044 --12.151 10.3416 13.5544 --12.6952 11.1258 13.6531 --13.3494 10.9226 12.9499 --14.1793 10.2769 12.8838 --14.9149 10.6537 13.535 --15.7255 11.0605 13.8447 --16.011 10.7479 14.704 --16.5302 10.193 15.3665 --16.7084 9.57036 14.6131 --16.3208 9.14181 13.7861 --16.183 9.93505 13.1251 --16.1441 9.83574 12.0746 --16.4508 10.7008 12.4501 --15.6069 11.0145 12.0189 --14.8987 11.5184 11.6545 --15.7185 12.006 11.3271 --15.938 11.8136 10.3686 --16.8683 12.104 10.5214 --16.8324 11.951 11.529 --17.5017 12.5844 11.9231 --17.2066 13.284 12.6174 --17.7894 13.3066 13.4123 --18.4096 13.2529 12.5747 --18.7857 12.799 11.7594 --19.4022 12.9778 11.0081 --19.256 13.0572 9.98591 --18.9843 13.9964 10.1475 --19.424 14.5778 10.7953 --18.6411 13.9838 11.1966 --17.8826 13.4844 10.7573 --17.4838 14.1388 10.0833 --17.8797 14.9957 9.87011 --18.4656 14.8126 9.0389 --17.708 14.89 8.34478 --17.0876 14.5853 7.58974 --16.9398 13.7786 6.90326 --17.7986 13.4707 6.46897 --17.984 14.0686 5.6947 --18.8587 13.7561 6.15374 --19.7151 13.525 6.58214 --20.549 13.998 6.78496 --20.128 14.6763 6.09772 --20.6034 14.3541 5.36744 --20.6517 14.9447 4.59836 --20.8325 13.989 4.30592 --20.6443 13.286 3.54381 --20.6099 12.2927 3.83175 --20.3392 11.3376 3.95222 --20.8127 11.4973 3.06679 --21.1908 10.5753 2.98861 --20.6391 10.3568 2.25131 --19.9263 10.1488 1.51188 --19.9415 9.25403 1.85054 --20.1778 8.32909 2.31379 --19.1781 8.5781 2.44287 --18.2118 8.89288 2.19981 --18.189 8.18421 1.54535 --17.2635 7.73017 1.58547 --16.2463 7.6142 1.91922 --15.5176 7.76538 2.56686 --15.3397 8.59926 3.15022 --15.8387 8.99711 2.40566 --16.4118 9.66885 2.10903 --17.1142 10.3377 2.45246 --17.3022 10.7597 3.34678 --16.5022 10.774 3.88684 --17.1771 10.3029 4.53561 --18.0962 9.89471 4.39263 --18.486 9.33381 5.04918 --18.5809 8.28918 5.03958 --19.5188 8.6987 4.76335 --19.4279 9.28357 5.59085 --20.2121 8.82827 6.06637 --20.379 9.78455 6.03393 --21.3931 10.0218 5.82224 --21.5361 9.80027 4.87176 --22.1762 8.96009 4.77926 --22.8106 8.64893 5.44921 --23.0546 7.9394 4.70827 --23.9556 8.14012 5.03945 --24.019 7.36455 4.30359 --23.5155 6.69216 4.80071 --22.5853 6.72563 5.16006 --22.0262 6.14553 5.73502 --22.3174 5.1675 5.73996 --22.7515 4.86146 4.85073 --23.1434 5.34025 4.09166 --22.1286 5.32383 4.17827 --22.1876 4.40554 3.74044 --22.8822 3.74534 3.47025 --23.4825 3.07868 3.14208 --22.6275 2.6008 3.21842 --21.7224 2.17732 3.08397 --21.5842 2.70189 2.29208 --22.165 1.92888 2.03428 --22.4924 1.50822 2.84415 --21.8621 1.0041 3.45336 --21.1759 0.2799409 3.28811 --21.0304 0.2124569 2.27987 --21.3837 1.16093 1.96968 --22.2112 0.5795699 1.80891 --23.0982 0.1978249 2.00713 --24.1497 0.3661199 1.93656 --23.6551 1.1789 2.34114 --24.555 1.43592 2.12021 --23.9178 2.04451 2.5067 --24.8894 2.4385 2.52078 --25.8899 2.73038 2.58456 --26.6693 2.16676 2.80186 --27.073 2.81954 2.13128 --26.9129 3.3228 2.99943 --27.3178 3.50801 3.92297 --27.2207 2.63251 4.37337 --26.229 2.35594 4.22659 --26.3975 2.64501 5.29685 --26.8708 3.21998 5.94523 --25.9895 3.55013 5.96744 --25.5536 3.71375 6.84865 --24.6839 4.2482 6.75215 --23.8419 3.83795 6.39327 --23.7753 2.98498 6.97288 --24.6835 2.61338 6.88265 --25.4888 2.26979 7.40431 --25.2094 1.36746 7.67867 --25.6337 0.4587559 7.83589 --26.1738 -0.2643041 7.44691 --26.661 -0.002927916 6.62758 --27.0067 -0.4739781 5.929 --26.4206 -1.19371 6.24662 --26.8951 -1.65527 5.47457 --27.2878 -2.57816 5.19238 --26.9049 -2.91502 4.4399 --27.5745 -3.65088 4.63716 --27.7888 -4.4724 5.2032 --27.622 -5.39409 5.63329 --27.3587 -6.17373 6.09738 --26.5949 -6.13382 6.70862 --25.913 -6.51277 7.31244 --25.8241 -5.54823 7.14249 --25.3221 -5.19484 7.95659 --24.8095 -4.78294 7.19599 --24.7227 -3.80322 7.55181 --25.1905 -2.95663 7.43491 --25.0433 -1.91334 7.35149 --25.1718 -1.71685 8.40801 --25.7352 -1.68866 9.12552 --26.7156 -1.52124 9.39455 --26.6334 -1.50479 8.44095 --27.3795 -1.96952 8.09198 --28.3869 -2.14528 8.23809 --28.9592 -2.93868 8.14789 --28.6778 -3.58252 7.4632 --28.6849 -4.54608 7.63074 --28.2698 -4.49694 8.54397 --28.7294 -5.39869 8.29093 --27.815 -5.46194 8.71017 --28.4464 -5.74467 9.44507 --28.5756 -6.39893 10.2765 --27.695 -6.56968 10.7968 --26.9222 -6.74896 10.2126 --26.0672 -6.18078 10.3836 --25.5458 -5.71525 11.1128 --26.3116 -5.00214 11.0959 --26.9211 -4.47307 10.5559 --27.8409 -4.66015 10.9436 --28.7333 -4.47199 10.3964 --29.6235 -4.09016 10.6213 --29.6489 -3.60498 11.4264 --29.2607 -4.07263 12.1852 --29.6919 -4.89626 12.5819 --29.5036 -5.93351 12.346 --29.5514 -5.89086 13.4324 --30.5406 -5.89542 13.4369 --30.6046 -6.88492 13.2592 --30.5874 -7.81331 12.8694 --29.8998 -7.59022 13.552 --29.5483 -7.04016 14.3898 --29.0501 -6.68898 15.1997 --28.6048 -6.07493 15.852 --27.9426 -5.2967 16.0139 --27.6255 -6.03937 16.5874 --26.932 -5.99301 15.8604 --26.2152 -6.50559 16.2546 --25.8946 -5.56365 16.1367 --26.1557 -4.94182 16.8582 --26.6813 -5.17347 17.6412 --26.3552 -4.87469 18.5749 --26.4466 -4.87485 19.5439 --26.426 -3.99058 20.1414 --25.3924 -3.78557 20.095 --25.737 -3.56701 19.1945 --26.4127 -2.88894 19.1771 --25.8383 -2.3688 19.9157 --25.6628 -1.96139 19.0106 --26.1634 -1.26354 19.3518 --25.7259 -0.9780581 18.467 --25.4726 -1.36614 17.549 --25.5181 -1.03141 16.6284 --26.0615 -1.18691 15.8425 --26.7691 -0.6453001 15.3685 --27.1294 0.3092749 15.3441 --26.175 0.1346859 15.0941 --25.9244 0.8306779 14.4312 --26.2439 1.76041 14.5625 --25.2909 1.88427 14.7343 --25.7226 2.79308 14.4321 --26.7024 3.07729 14.3015 --27.1107 2.78929 15.1246 --26.8287 3.42657 15.8962 --26.7458 3.89007 16.7561 --27.5244 3.34692 17.0329 --27.3048 2.7958 17.7646 --27.8155 2.04417 17.4256 --28.0311 1.24354 16.9189 --27.8608 0.3248159 17.381 --26.9659 0.6720039 17.1127 --26.0145 0.3812559 17.295 --25.4984 1.0873 17.8029 --25.9629 0.7850579 18.6848 --25.5012 1.66542 18.6498 --25.5098 1.96987 19.5741 --26.3406 2.40596 20.0832 --26.4778 3.08405 20.715 --27.3261 3.33753 21.1002 --27.6467 3.30042 20.1082 --28.6334 3.23709 20.3253 --28.9656 2.75438 19.5715 --28.6018 1.94368 19.0667 --28.5901 1.37771 19.8464 --29.3769 1.28387 20.4473 --29.9444 0.6443659 20.087 --30.5315 0.6079549 19.2905 --30.7536 1.37473 18.6587 --30.7115 0.5954319 18.0366 --31.032 0.2717729 17.1549 --30.585 1.18309 16.9244 --29.7137 1.3711 17.1544 --30.0091 1.18551 16.2038 --29.5971 1.66975 15.4238 --29.8192 1.83544 14.4535 --29.6197 1.14179 13.7434 --29.9036 0.3976679 13.2225 --30.6415 1.03978 13.1375 --30.4247 0.6434279 12.3539 --29.8227 0.9300449 11.5827 --29.6146 1.18524 10.6353 --29.2406 0.4148709 10.0241 --29.1917 -0.5860941 9.85622 --29.5733 -0.9123691 8.98424 --30.2338 -0.1837881 9.1785 --31.2422 -0.1645041 9.33978 --32.0625 0.2955899 9.09603 --32.3144 0.02087193 10.0355 --32.6589 0.05482133 11.0179 --33.5811 -0.2577951 10.9777 --33.5369 -1.20973 11.0289 --34.3822 -0.8621801 10.6339 --34.4271 -0.1483141 9.92666 --34.5935 -1.11388 9.75276 --35.5686 -0.7767251 9.61908 --35.9287 -0.7006961 10.5651 --36.0204 -1.07848 11.4621 --35.6144 -0.5265201 12.2236 --35.1228 0.2258789 12.5105 --34.6471 0.8125789 13.1486 --33.6877 1.10518 13.3468 --33.4504 0.3123529 12.8487 --32.9189 -0.1629371 12.1558 --32.3695 -0.8340281 12.6936 --31.9384 -1.2792 13.5926 --32.2016 -2.1487 13.0573 --31.8808 -3.05301 13.3475 --32.088 -3.34308 14.1983 --32.2819 -4.19825 14.6467 --32.2157 -4.9378 15.3663 --32.1769 -4.2263 16.0915 --31.4863 -4.78034 16.5957 --31.0919 -5.67472 16.9641 --31.7465 -6.39528 17.3529 --30.8769 -6.64758 17.8482 --30.3276 -7.45781 17.6335 --29.3745 -7.41106 17.2507 --28.7972 -7.77078 17.9453 --29.4418 -7.11485 18.2928 --29.2917 -6.61958 19.1649 --28.5758 -7.27643 19.1616 --28.0044 -8.10029 19.3007 --27.2758 -8.75037 19.2871 --26.6174 -8.04401 19.1936 --26.1801 -8.95255 19.39 --25.7653 -9.37365 18.6135 --25.1379 -9.1714 17.907 --25.1235 -8.42584 17.3577 --24.7928 -9.06175 16.7351 --24.9504 -10.0159 16.54 --24.8699 -9.77813 15.6412 --25.0956 -9.07198 14.9029 --24.8203 -9.88053 14.3753 --25.3639 -9.45066 13.6468 --25.7938 -10.3574 13.7914 --26.181 -9.60109 14.344 --26.6214 -9.08793 15.0733 --27.2731 -9.1365 15.8825 --26.8726 -8.31058 15.6607 --25.9779 -7.94232 15.4374 --25.2731 -7.62731 14.7613 --24.4756 -7.18516 14.487 --24.4357 -6.45831 13.8776 --25.2016 -6.7355 13.2178 --25.4334 -5.90063 12.588 --25.6407 -5.70514 13.643 --25.5877 -5.43469 14.5828 --25.3086 -4.56376 14.3085 --24.9828 -4.45121 13.3622 --25.5608 -3.85998 12.7932 --26.4282 -4.13316 12.5627 --26.5913 -3.22701 12.2309 --26.594 -2.57208 12.9443 --26.7012 -1.65764 13.3035 --26.5448 -0.9621601 12.4862 --26.318 -1.31883 11.5684 --25.9956 -1.33097 10.5858 --25.1867 -1.47943 11.1941 --24.4411 -1.30972 11.9535 --24.1108 -1.91808 11.2221 --24.7178 -2.5368 10.7569 --25.1267 -2.81965 11.5721 --24.5432 -3.39903 12.2095 --24.1356 -4.10669 11.6764 --23.3814 -4.69434 11.4393 --23.2924 -5.46786 10.8707 --23.0496 -5.89221 9.97981 --23.0862 -5.15294 9.27277 --22.5623 -5.65117 8.5702 --23.3728 -5.21873 8.18617 --23.0198 -4.37009 7.6553 --22.8381 -4.76251 6.71531 --22.4025 -5.6544 6.88766 --21.8221 -6.45513 7.243 --21.4399 -6.59555 8.18776 --22.1237 -7.14151 8.58826 --21.8435 -6.77451 9.50511 --21.2562 -7.56791 9.7564 --20.5894 -6.89216 9.59344 --20.3391 -6.22386 10.2844 --21.0593 -6.43292 10.9253 --20.9335 -5.79832 11.6809 --20.8546 -4.91165 11.3315 --21.1234 -4.60186 12.2539 --21.0476 -3.60482 11.9846 --22.0568 -3.72156 12.0656 --22.4229 -2.82583 11.736 --23.0751 -2.32674 12.3562 --23.0196 -1.62668 11.6531 --22.5608 -1.46798 10.7824 --21.6715 -1.09373 10.4522 --21.9586 -1.86487 9.92097 --22.1036 -1.50299 8.96405 --23.008 -1.81229 8.835 --23.7661 -2.40563 8.67985 --24.1793 -3.41455 8.76174 --23.5123 -3.5909 9.4388 --23.0986 -3.65306 10.3602 --22.4397 -3.07975 9.9437 --21.5916 -2.8296 9.34811 --20.6621 -3.15761 9.29913 --19.9371 -2.50022 9.01235 --20.0823 -2.05663 9.89497 --19.9478 -1.2457 9.36902 --20.3781 -0.3988081 9.59321 --20.669 -0.5058181 10.6278 --20.7362 -1.21023 11.3537 --20.9524 -1.95235 12.0299 --20.917 -2.31427 11.0806 --20.2164 -3.12942 11.0688 --19.333 -2.81914 10.6488 --18.3306 -2.4761 10.8219 --18.5234 -3.33856 11.3669 --18.0789 -4.18241 11.7876 --18.2974 -5.13544 11.6135 --18.9086 -5.65157 12.2542 --19.7744 -5.88956 12.7234 --20.214 -5.43267 13.4804 --21.1858 -5.07583 13.5286 --21.9615 -4.97327 14.2053 --21.2514 -4.36003 14.6096 --20.8825 -3.51733 14.24 --21.5032 -2.73668 14.1229 --21.3228 -1.75946 14.0414 --22.2305 -1.71753 14.0759 --22.1674 -0.7294791 14.37 --22.0211 -1.13287 15.2912 --22.3259 -0.1691421 15.1527 --22.0435 0.7877679 15.4526 --22.3099 1.59379 14.923 --22.9086 2.14088 15.5381 --23.4327 2.19119 14.7137 --22.7349 1.81394 14.0991 --22.6901 1.57563 13.0961 --23.4556 1.34372 12.395 --23.3723 1.18505 11.4991 --24.0724 0.5088469 11.8057 --25.0408 0.4713649 11.4617 --25.1557 -0.09699677 10.6388 --25.02 -0.1401261 9.68332 --25.6469 0.6376149 9.80482 --26.5643 0.4899109 9.95259 --26.7515 1.48182 10.0958 --26.9032 1.8316 9.17495 --26.5597 2.40939 8.51712 --26.8924 3.35555 8.42586 --27.7733 3.52738 8.79957 --28.3822 4.28917 9.00815 --28.6496 5.2499 8.82537 --29.6425 4.95198 8.8216 --30.4606 5.61892 8.98038 --30.1607 6.49139 9.39425 --30.4715 7.38861 9.15895 --29.4783 7.2489 9.21563 --29.839 7.62772 8.36497 --29.5285 8.60337 8.43811 --29.1279 8.85688 7.47968 --28.8618 8.38022 6.66563 --29.4202 7.62422 6.4091 --29.9015 7.98832 7.17886 --30.5979 8.20259 6.56177 --30.0707 8.87246 5.94509 --30.2015 9.1251 4.99271 --30.7867 8.36685 5.0261 --31.2618 7.47672 4.78821 --30.5924 6.9089 5.31942 --29.9046 7.19666 4.60303 --29.449 7.11285 3.73079 --28.5334 6.73935 3.78008 --27.6569 6.55922 3.17472 --27.3774 7.52569 2.93154 --27.5228 8.2953 3.62326 --27.6777 8.93256 4.31182 --27.1814 9.84019 4.38613 --27.0152 9.60859 3.44533 --26.3463 8.95344 3.11016 --25.6799 8.27405 2.90184 --25.7444 7.55789 3.56676 --26.3772 6.86647 3.51086 --26.3306 6.46957 2.56274 --26.0678 7.10853 1.85843 --25.3259 6.60063 1.42614 --24.674 6.87871 2.18589 --24.354 6.083 1.6884 --23.5238 5.64476 1.49169 --23.1774 6.50247 1.9926 --23.2332 5.91862 2.80852 --22.3693 5.68014 3.01948 --22.5636 6.50465 3.49103 --22.291 7.30925 2.90422 --21.6475 7.14927 3.67409 --21.0724 7.29506 2.86575 --20.8297 6.32276 2.94965 --20.4663 6.84285 3.74954 --20.0391 7.61978 3.45209 --19.2188 7.04228 3.30296 --18.7128 7.40049 2.52101 --19.2925 7.05546 1.86764 --20.017 7.28315 1.12108 --19.5185 6.9241 0.3487671 --19.3133 6.15189 0.9070231 --19.12 5.12737 0.8892201 --18.3041 5.34847 0.5083491 --17.6825 6.1404 0.2806821 --17.0173 6.88321 0.3004321 --16.0731 6.93146 0.3805461 --15.2503 6.97544 -0.09340078 --14.2809 7.28241 -0.1451879 --14.387 8.00765 -0.8039309 --13.7467 8.73298 -0.8390829 --13.9077 9.42991 -1.53027 --12.9481 9.31915 -1.16294 --12.7976 8.69424 -2.00782 --12.6919 7.82858 -1.48348 --11.8145 7.60694 -1.95208 --12.1959 7.58755 -2.93171 --12.2179 6.78221 -3.49398 --12.1477 5.75598 -3.39928 --11.5753 5.39412 -4.13109 --11.026 5.04966 -3.31778 --10.3764 4.99756 -2.62078 --9.99884 4.72605 -1.81986 --10.1489 4.85244 -0.8291499 --10.8322 5.5111 -0.5173629 --10.4136 6.04495 -1.2101 --10.8189 5.96071 -2.10283 --9.99905 6.37485 -2.52359 --10.2281 7.32643 -2.3023 --10.8462 8.05843 -2.0083 --10.4431 8.86394 -2.46212 --10.5238 9.85859 -2.67218 --10.573 10.2239 -3.58413 --11.1936 9.44463 -3.68638 --11.8969 8.8309 -4.03931 --11.5148 8.57704 -4.95341 --10.7034 8.39303 -4.4113 --11.1362 7.59297 -4.70944 --11.4201 6.65187 -5.10396 --11.5737 7.43668 -5.68176 --11.7163 7.71046 -6.58638 --11.9643 6.9971 -7.19448 --11.6017 6.08987 -7.32509 --12.0146 6.09939 -8.23126 --12.1436 5.76275 -9.24258 --11.2345 6.24773 -9.19245 --10.7806 6.60431 -9.98494 --10.7353 7.31581 -9.29093 --10.682 8.01087 -8.6196 --9.91061 8.16822 -9.17815 --9.4224 7.82109 -8.36584 --8.97017 8.65965 -8.0773 --9.17949 9.32574 -7.448 --9.41558 9.5921 -6.50229 --8.45853 9.65419 -6.22249 --8.21816 9.30679 -5.33379 --9.12762 9.82034 -5.30476 --8.9603 9.46731 -4.39415 --9.30718 9.92934 -3.55473 --9.07754 9.45559 -2.70166 --8.33858 8.83144 -2.84237 --8.99419 8.19712 -3.29516 --9.5087 7.95641 -4.12814 --10.0324 7.43393 -4.83318 --10.1041 6.72933 -5.50667 --9.72162 5.75797 -5.44711 --10.3026 5.33063 -6.06774 --10.9271 5.05992 -5.25096 --10.572 4.6707 -4.45718 --11.232 4.05549 -3.81071 --11.523 3.15866 -3.57359 --11.7099 3.48213 -2.64392 --12.6717 3.65958 -2.88172 --12.8725 4.47958 -2.30565 --12.4899 5.38334 -1.95287 --13.0053 5.73168 -1.09357 --13.9061 5.21626 -1.34658 --14.8517 5.19284 -0.9763229 --15.4197 5.8456 -0.5109169 --14.6106 6.31987 -0.8499519 --15.0447 6.24913 -1.72514 --15.4784 6.89131 -2.3545 --15.3086 7.83123 -2.7843 --15.6989 7.37366 -3.53719 --15.5233 6.48981 -3.96339 --14.9225 6.60173 -4.74889 --13.9844 6.616 -4.59388 --13.1216 6.86571 -5.13909 --13.4635 7.81867 -5.1507 --13.3419 7.40184 -4.31827 --13.4263 6.67262 -3.61472 --13.4004 5.62871 -3.86149 --14.1281 5.40602 -4.4228 --14.1154 4.8013 -5.19037 --15.0817 4.84439 -5.41049 --15.2717 5.73521 -5.79179 --16.1499 6.05564 -6.16595 --16.4682 7.04597 -6.32428 --16.9302 7.60502 -5.6828 --16.7302 8.48559 -5.46507 --16.6885 9.4595 -5.64372 --17.6839 9.73689 -5.42704 --18.5986 9.95378 -5.85043 --19.0719 9.57111 -5.00026 --18.8877 9.83801 -4.0256 --19.513 10.6138 -3.80188 --20.5051 10.6743 -4.01591 --21.1561 9.86307 -4.00896 --21.1519 8.81741 -3.94878 --20.2235 9.21195 -3.89795 --19.3659 8.88726 -3.47903 --18.8006 8.23273 -4.00827 --19.3687 7.9456 -4.731 --19.2728 6.95202 -4.7615 --19.5983 6.10917 -4.32602 --20.2171 5.8745 -5.006 --19.6539 5.08108 -4.9063 --18.9857 4.38213 -5.23773 --18.1075 4.75558 -4.92255 --18.4641 4.84977 -3.98064 --18.6762 3.87172 -3.79692 --18.6936 3.19802 -3.04861 --19.5227 3.79903 -2.98037 --19.5678 4.41394 -3.80523 --20.3094 4.35352 -4.41732 --20.0781 3.53678 -4.98257 --19.6286 2.67122 -5.3583 --19.1439 2.1681 -4.5849 --18.2724 1.59576 -4.7822 --18.6027 1.32736 -3.92941 --19.1592 1.24493 -3.06267 --19.3896 0.3918949 -3.52466 --20.197 -0.1223351 -3.90723 --20.7291 0.3309289 -4.60034 --19.8374 0.4542819 -5.07212 --19.8426 -0.5311451 -4.83943 --20.8073 -0.7432431 -5.10712 --20.8311 -0.1517291 -5.91389 --21.7451 -0.5019971 -6.32989 --21.5395 -1.47848 -6.30417 --22.46 -1.31902 -5.96875 --23.3597 -1.07899 -6.26087 --23.5589 -1.99185 -6.35131 --23.8154 -2.08836 -5.43432 --23.0947 -2.77464 -5.67373 --22.1498 -2.45761 -5.83004 --21.2261 -2.9042 -5.63276 --20.3115 -2.98593 -5.85292 --20.3545 -3.7125 -6.56958 --19.452 -3.26868 -6.45938 --18.6563 -2.81125 -6.20628 --18.7165 -1.89256 -6.66738 --17.9805 -1.21646 -6.75457 --17.4952 -0.3717351 -6.9934 --18.1942 0.2106499 -7.45817 --18.8957 0.8307839 -7.09259 --18.2028 1.30242 -7.58214 --18.3339 2.14608 -7.11048 --17.9077 1.32662 -6.60519 --17.3929 2.21233 -6.65665 --17.2748 2.77727 -7.44567 --16.9876 3.53021 -8.02394 --16.1106 3.72551 -7.73011 --15.5881 4.04524 -8.519 --15.7128 4.76379 -9.20817 --15.4165 5.51476 -8.63714 --15.5077 5.88234 -7.73269 --16.407 5.60722 -8.10002 --17.2045 5.95662 -7.62466 --17.9496 6.11831 -8.29189 --18.6815 5.41541 -8.49745 --19.2042 5.66753 -7.74727 --19.7477 4.95403 -7.50318 --19.8178 4.41262 -8.25808 --20.0241 3.80419 -9.03675 --20.4819 4.63743 -9.00464 --19.9207 5.45914 -9.25423 --19.7921 6.37978 -8.85907 --20.3507 7.14918 -8.73126 --20.3127 8.10657 -8.52184 --21.1233 8.20438 -7.89168 --20.8153 8.87648 -7.21366 --20.4778 7.99613 -6.94637 --20.4482 7.49316 -6.10296 --21.058 7.89083 -5.44367 --21.5354 8.44194 -6.14296 --22.4881 8.47635 -5.92487 --22.7136 9.20825 -6.58032 --23.0945 9.95473 -7.12956 --23.7045 9.14438 -7.23641 --23.6321 9.31128 -8.29303 --24.4334 9.87863 -8.43637 --24.3875 10.4852 -7.62894 --24.805 11.1656 -8.1772 --25.7983 11.3854 -8.00778 --25.4015 12.2749 -8.1789 --24.8728 12.1863 -9.04184 --25.174 12.6379 -9.863 --25.929 12.1036 -10.3058 --26.6911 11.4667 -10.2268 --26.2995 10.5914 -10.5764 --25.9527 10.5517 -9.60666 --25.0238 10.7722 -9.78144 --24.5026 10.6294 -10.6642 --24.907 11.2179 -11.3722 --24.8136 12.1902 -11.2656 --24.318 12.8448 -10.7686 --23.2926 12.9205 -10.7046 --23.5386 12.5011 -9.85447 --23.3961 11.6934 -10.4083 --22.5949 11.7602 -9.75761 --23.3465 11.1792 -9.39475 --22.6368 10.4139 -9.17901 --23.0775 9.5903 -9.40562 --22.3863 9.23677 -8.76261 --22.084 8.27614 -8.83622 --21.3969 8.96469 -9.25081 --20.4875 9.30637 -9.28358 --19.8938 9.44747 -10.0615 --18.9414 9.34533 -9.6246 --18.4628 10.2351 -9.55128 --17.7164 10.9549 -9.60271 --16.9629 11.347 -9.09945 --17.5345 12.2014 -9.2866 --17.4949 12.4905 -8.33908 --16.6387 12.4656 -7.77493 --15.9646 12.0387 -7.23904 --15.9506 11.1949 -6.65031 --16.3122 10.4972 -7.25315 --16.8471 9.73084 -6.93524 --17.5557 10.25 -6.61611 --17.9021 10.9991 -7.16127 --18.7917 11.1719 -6.67434 --18.6056 11.7968 -5.88554 --17.8028 12.2446 -5.49451 --17.0098 12.7118 -5.0387 --16.107 12.2979 -4.95444 --15.6959 11.9438 -4.10595 --16.4418 12.3408 -3.53487 --15.6307 12.9079 -3.50283 --15.8986 13.6975 -4.02855 --15.067 14.1614 -4.48553 --15.2637 13.6706 -5.38181 --14.829 13.2131 -6.20256 --15.3153 12.4525 -5.88979 --14.7749 11.6948 -5.40584 --15.2776 10.9008 -5.06106 --15.0973 10.0995 -5.56591 --14.9843 10.5632 -6.41795 --14.179 10.3675 -7.02502 --13.3261 10.5878 -6.63335 --12.6441 11.1266 -6.32804 --12.8244 11.679 -5.50818 --13.4707 12.3861 -5.07084 --12.7579 12.3411 -4.42671 --12.7696 11.5541 -3.80566 --13.2534 10.9773 -4.45564 --13.9531 10.7666 -5.06869 --13.6843 9.96968 -5.61857 --13.6596 9.00316 -5.91481 --14.6007 8.80708 -5.83626 --15.5779 8.71023 -6.06432 --15.2 9.33495 -6.80079 --15.462 8.3841 -7.10268 --14.8532 7.9097 -7.79004 --14.3834 7.69091 -6.86761 --15.0428 6.93855 -6.85699 --14.3667 6.37514 -7.23178 --14.2355 5.42794 -7.12098 --13.3347 4.95422 -7.26355 --13.3137 4.34339 -8.14099 --13.1848 4.01897 -9.10932 --13.2269 3.04417 -8.93466 --13.176 2.08737 -8.58898 --12.7201 2.7952 -8.01062 --12.9957 1.94764 -7.60114 --12.6957 1.34224 -6.80831 --13.0986 1.86618 -6.14069 --12.7098 2.82953 -6.48367 --11.8794 2.94885 -6.04148 --11.1762 3.3857 -6.62258 --10.4282 4.03399 -6.41549 --9.49174 4.21107 -6.71154 --9.0332 4.23622 -7.55147 --8.86703 4.85123 -8.30278 --7.90794 5.25144 -8.33654 --7.24138 4.82035 -8.94138 --7.81053 4.02614 -8.89511 --8.18457 3.08894 -9.15466 --7.42925 3.3879 -9.77915 --6.89185 3.38358 -8.93517 --5.94623 3.5893 -8.74905 --5.78587 4.23851 -7.97279 --6.26167 3.5626 -7.44097 --6.19006 3.27009 -6.42184 --6.76573 2.4857 -6.04426 --7.06767 3.08365 -5.36044 --6.46502 2.81042 -4.59868 --6.72946 2.46806 -3.73044 --6.81441 1.50719 -4.11158 --7.41403 1.55898 -4.95001 --7.60858 1.1741 -5.81483 --8.15298 2.01416 -5.65738 --8.32222 2.35061 -4.81961 --7.78286 3.19303 -4.63598 --7.41137 4.07246 -4.86739 --7.96127 4.73726 -4.54939 --8.72482 4.73233 -5.17417 --9.55905 4.28055 -4.92535 --9.41737 5.00148 -4.28272 --8.66152 5.61794 -4.03895 --8.65811 6.61591 -3.82767 --8.16763 7.27356 -3.21333 --8.49703 7.29976 -2.33935 --7.56766 7.28921 -2.07419 --7.24899 8.10509 -1.49993 --7.29901 8.82218 -0.8172299 --7.22757 9.58276 -0.2351349 --7.75972 10.2704 0.3407071 --8.39822 9.8774 1.02347 --7.77825 9.43214 1.67385 --7.63851 8.55739 1.2645 --8.55409 8.40194 1.49906 --9.54712 8.29805 1.27062 --9.48876 8.30276 0.2935551 --9.54763 7.32849 0.1585261 --9.15259 6.72385 -0.5299689 --9.12374 5.68915 -0.5333089 --8.09509 5.87984 -0.6329369 --7.16409 6.14663 -0.8649879 --7.14394 5.9342 0.1448351 --7.30989 5.50204 0.9595921 --7.30882 5.40363 1.96032 --7.83346 4.75494 1.41691 --8.31249 4.63033 2.26168 --8.70018 5.45677 1.88069 --9.39198 4.82683 1.5159 --10.2497 4.40521 1.48668 --10.2421 3.60649 0.9856751 --10.1543 3.35928 1.8981 --10.9459 2.79278 1.76277 --11.7209 2.84382 1.17626 --11.3249 3.23014 0.2801721 --11.3316 3.8874 -0.4748329 --10.6441 4.18692 0.1500721 --11.43 4.27712 0.8062941 --12.0001 4.59456 -0.03282558 --12.4536 4.36807 -0.8914329 --12.9656 3.52097 -1.2395 --13.6665 3.77073 -1.95519 --14.4875 4.00539 -2.39507 --14.4788 3.12328 -2.81467 --14.3877 3.63809 -3.71945 --15.1304 4.19263 -4.03044 --15.682 5.05209 -4.08885 --16.3302 4.40658 -4.46787 --16.4883 5.17977 -5.12836 --17.3295 5.18545 -5.77468 --17.8902 4.72852 -6.43217 --17.4978 3.78816 -6.54906 --17.5214 4.3233 -7.38828 --18.3023 3.76164 -7.73416 --18.8648 3.01798 -8.16287 --19.1935 2.13466 -8.25581 --19.0216 2.45282 -9.17873 --18.3109 1.78565 -9.29458 --17.5879 1.07993 -9.50118 --17.1957 0.4337719 -10.1499 --17.4094 -0.2813301 -9.49481 --17.12 0.1725629 -8.69921 --17.8142 -0.5341421 -8.44098 --16.948 -0.7491441 -8.08392 --16.726 -1.59539 -8.54765 --16.3894 -2.43117 -8.11806 --16.4664 -2.68833 -9.07415 --17.161 -3.37969 -9.37019 --17.2573 -3.63693 -10.2407 --17.5699 -4.48494 -10.7465 --18.0462 -5.24585 -10.2972 --17.046 -5.36345 -10.1238 --16.7919 -6.11464 -10.7784 --15.768 -5.89248 -10.8483 --14.8823 -5.45584 -10.6175 --14.002 -5.85806 -10.778 --14.6287 -6.6302 -10.9128 --15.5864 -7.01671 -10.9074 --15.6101 -6.77318 -11.8627 --15.1765 -7.60365 -12.2757 --16.0408 -8.00621 -12.2907 --17.1017 -7.90177 -12.1747 --17.237 -7.3157 -12.9705 --17.3192 -6.8145 -12.1483 --18.2605 -6.82124 -12.0673 --18.1814 -7.70392 -12.5244 --18.0131 -7.93409 -13.4833 --18.1246 -7.9925 -14.3695 --17.7641 -7.63038 -15.2641 --18.416 -6.81336 -15.1016 --18.793 -5.96586 -14.6921 --18.8685 -5.31119 -15.4316 --19.5514 -5.76792 -15.9477 --19.617 -4.86232 -16.1876 --20.2038 -4.38558 -16.9137 --19.7246 -3.58536 -16.662 --19.1114 -3.23296 -17.4619 --18.3767 -3.85677 -17.7577 --19.0424 -4.08823 -18.4836 --19.0869 -4.32678 -19.4445 --19.0292 -4.38935 -20.4728 --19.6078 -4.51076 -21.3364 --18.992 -4.9738 -21.9051 --18.6579 -4.11071 -21.9686 --17.9432 -4.45063 -22.6153 --17.599 -4.74409 -23.5639 --17.2532 -3.97686 -23.0387 --16.7655 -3.12116 -23.0206 --16.9809 -2.59668 -22.2243 --16.2563 -2.51724 -21.5019 --15.6278 -3.04796 -21.0019 --15.9348 -3.03495 -20.0513 --15.8446 -4.10863 -19.9915 --14.9598 -3.84776 -19.7083 --14.6766 -2.95459 -19.2593 --14.7783 -2.15762 -19.7842 --15.5933 -1.64263 -19.9579 --15.651 -0.7080521 -20.0752 --16.2167 -1.18483 -20.7433 --16.5569 -0.3364211 -21.0875 --17.1472 0.4057409 -21.2424 --17.9906 0.1318169 -20.8425 --18.6775 -0.4637851 -21.0886 --18.7367 -1.44185 -20.9611 --18.4745 -0.8322611 -20.2082 --18.624 -0.1363201 -19.4956 --19.248 0.7037379 -19.5028 --18.7388 1.50873 -19.328 --19.4803 1.68564 -18.7561 --20.5044 1.59286 -18.7326 --21.0812 0.8775759 -18.4469 --20.5804 0.1627119 -18.9419 --20.6042 -0.5437181 -19.6138 --20.4984 -1.60833 -19.5088 --19.8959 -1.34725 -20.3103 --19.2489 -1.86451 -19.8101 --19.8442 -2.68179 -19.9903 --20.2627 -3.24886 -20.657 --20.8206 -4.02545 -20.3054 --21.5284 -4.34913 -20.9234 --21.744 -5.30256 -21.2814 --21.2637 -5.49298 -22.1912 --20.9915 -6.22891 -21.6213 --21.2326 -6.62476 -20.7031 --20.4457 -6.48843 -20.1067 --21.3012 -6.19876 -19.5073 --20.7945 -6.82727 -18.9251 --20.1509 -6.07596 -18.816 --19.1103 -5.81893 -18.852 --18.9732 -6.8106 -18.9741 --19.3705 -6.80477 -19.8954 --19.0736 -7.5246 -20.585 --18.2613 -6.99293 -20.5625 --17.6523 -6.42853 -20.0983 --16.6682 -6.14715 -19.8434 --16.2363 -5.27509 -20.1385 --15.4526 -5.95183 -20.1411 --15.6922 -6.92491 -20.3256 --16.2187 -7.5523 -19.7738 --16.3353 -8.45429 -20.1194 --15.8048 -8.60722 -19.3075 --16.0203 -8.95795 -18.4104 --16.8407 -8.51878 -17.9814 --17.5036 -7.9811 -18.462 --17.496 -8.0029 -17.4706 --17.4311 -7.07083 -17.9247 --18.4112 -7.3029 -17.8965 --19.3189 -7.63071 -18.0912 --19.6758 -8.14119 -18.8633 --20.1928 -8.83599 -19.2276 --20.5362 -9.20437 -18.4003 --20.1805 -9.13986 -17.4574 --19.6885 -8.58674 -16.7814 --18.8646 -9.23245 -16.8201 --19.4287 -9.88693 -17.2959 --19.9701 -10.1985 -18.1452 --19.2643 -10.2044 -18.8829 --18.2471 -10.3698 -18.7306 --18.2607 -10.8714 -19.5212 --17.349 -10.9621 -19.0757 --17.1728 -10.5634 -18.2374 --16.6719 -11.1398 -17.6331 --15.8123 -11.2429 -17.1 --15.7415 -10.9853 -16.1459 --15.484 -11.6851 -15.438 --14.8397 -11.2007 -14.8804 --14.5464 -12.1573 -14.7748 --14.0417 -12.7586 -14.1692 --14.8255 -13.3139 -13.8861 --15.0649 -13.0726 -12.9215 --14.855 -12.0544 -13.0681 --15.4749 -11.8212 -13.777 --16.0516 -11.4088 -14.4742 --15.7481 -10.627 -13.913 --15.5705 -9.68453 -14.126 --16.1726 -8.89964 -14.4031 --16.2877 -9.02743 -13.4751 --17.1869 -9.52963 -13.2164 --17.9365 -10.1629 -12.9775 --18.4047 -9.6677 -13.7014 --18.9411 -9.50943 -12.9037 --19.519 -9.88829 -12.166 --19.7399 -10.7148 -12.7402 --18.7289 -11.0874 -12.7754 --18.6871 -11.3638 -13.72 --19.3376 -12.1078 -13.5416 --19.273 -12.7159 -12.8039 --19.3146 -13.4692 -12.1574 --19.6442 -14.2849 -12.7201 --19.1709 -13.6961 -13.4347 --19.4704 -13.5126 -14.3045 --18.7866 -12.7799 -14.2901 --18.9128 -12.538 -15.2347 --19.7194 -11.9218 -15.5499 --19.9831 -11.4333 -14.6918 --20.613 -10.7654 -14.3199 --21.154 -11.5483 -14.4957 --21.6933 -11.096 -15.1568 --22.5262 -10.5591 -15.0268 --23.4114 -10.887 -15.4288 --23.2281 -9.91541 -15.4572 --22.6999 -9.16141 -15.8944 --21.8371 -8.81149 -16.3126 --21.5408 -8.08511 -15.6972 --20.7441 -7.47828 -15.9343 --19.8581 -7.46703 -15.4813 --20.6733 -7.19067 -14.9009 --20.7967 -6.22852 -14.7009 --20.7077 -5.90648 -15.6517 --21.4205 -6.09353 -16.361 --21.8981 -6.54667 -15.7191 --22.8655 -6.34797 -15.5698 --22.6583 -6.70301 -14.6793 --21.9507 -6.98463 -13.9696 --21.9822 -7.96415 -14.3465 --21.329 -8.16353 -13.6978 --21.5021 -8.49353 -12.7555 --21.3996 -8.9939 -11.9011 --22.2397 -9.63093 -11.9988 --21.4169 -10.1236 -11.7952 --21.9706 -10.4008 -12.5368 --22.704 -10.7317 -11.9997 --22.6154 -10.889 -10.9681 --22.7963 -11.4315 -10.0462 --21.8905 -11.1696 -10.1984 --21.4624 -10.6179 -9.50345 --21.8774 -9.85874 -9.03791 --21.5885 -10.1511 -8.1827 --20.6214 -9.94133 -8.52348 --19.7331 -9.66824 -8.24706 --19.6182 -9.73862 -7.21172 --20.6276 -9.68963 -6.88797 --21.5595 -9.44883 -6.98547 --22.321 -9.46369 -6.37868 --22.0547 -9.14463 -5.43934 --21.3056 -8.4327 -5.28123 --21.2383 -7.67902 -4.65624 --22.2536 -7.81655 -4.78297 --22.6313 -7.02882 -5.30861 --23.5355 -6.67441 -5.47654 --23.0509 -6.39894 -6.3581 --22.3575 -6.95432 -6.78931 --23.1048 -6.82569 -7.40569 --23.2714 -6.84595 -8.35925 --22.4942 -7.42973 -8.40523 --22.3994 -8.44993 -8.43815 --21.4312 -8.85421 -8.50906 --20.614 -8.47026 -8.87779 --20.5102 -8.30614 -7.90502 --20.737 -7.40812 -8.28047 --20.6615 -7.2783 -9.26135 --21.1854 -7.4988 -10.0818 --22.1749 -7.44367 -10.1385 --23.1307 -7.16925 -10.4427 --23.3337 -8.15553 -10.3792 --23.3214 -9.06716 -10.0132 --22.9874 -9.00068 -9.09937 --23.6518 -8.46115 -8.56621 --24.6083 -8.33062 -8.71314 --24.5775 -7.91479 -9.68922 --25.5722 -7.97489 -9.72691 --25.2321 -8.79316 -10.1483 --25.3648 -8.14991 -10.93 --25.5658 -7.31133 -11.4628 --25.5347 -6.48646 -10.8568 --26.3106 -7.05684 -10.5244 --27.1367 -6.95092 -10.9095 --28.1496 -6.81726 -10.6646 --28.0746 -6.81552 -11.6432 --28.9204 -6.85949 -12.2347 --29.5158 -7.2523 -12.8443 --28.9312 -7.97094 -13.0851 --28.1701 -8.52727 -13.4394 --28.5058 -8.79837 -14.3177 --27.8614 -9.45037 -14.5719 --27.3165 -8.70347 -14.7457 --26.4687 -9.19666 -14.9029 --25.7113 -9.8013 -14.9567 --25.0643 -10.0408 -15.6758 --25.9843 -10.3556 -16.0932 --26.5471 -11.0352 -15.6051 --27.021 -11.9086 -15.5411 --26.4241 -11.7843 -14.7318 --26.3814 -12.5812 -15.1366 --26.3795 -12.964 -15.9997 --27.2844 -13.4095 -15.7998 --26.9271 -14.3325 -15.7698 --26.8113 -15.2286 -15.3016 --27.2849 -16.0883 -15.543 --28.2021 -16.4883 -15.6375 --28.9118 -15.8527 -15.9496 --29.4905 -15.2836 -15.3033 --30.1107 -15.2602 -14.5336 --29.4673 -15.4286 -13.7832 --30.1651 -16.0709 -13.5739 --30.3851 -16.3978 -12.6314 --31.1881 -15.853 -12.8245 --30.7387 -15.434 -12.0495 --30.337 -15.4006 -11.1233 --29.3268 -15.5851 -11.1554 --28.7961 -15.1826 -11.9621 --29.2135 -14.4098 -12.5822 --28.7026 -14.049 -11.7903 --29.4718 -13.48 -12.1127 --30.3263 -14.0433 -12.2379 --31.0087 -13.3105 -12.562 --31.6191 -13.3637 -11.8237 --31.2445 -12.8141 -11.0915 --31.5801 -11.8785 -11.3345 --30.854 -11.3279 -11.0837 --29.9775 -10.9221 -11.2704 --29.6001 -10.0102 -11.1846 --30.2067 -9.21227 -11.0269 --29.6461 -8.63992 -11.5282 --29.6166 -7.73654 -11.0927 --29.7743 -6.80952 -10.7688 --30.6488 -6.25998 -10.778 --30.0154 -5.45339 -10.6363 --29.3968 -5.19754 -9.86278 --29.0682 -5.79428 -10.6034 --28.5322 -4.99089 -11.0523 --28.0498 -5.41028 -11.9037 --28.1254 -4.4165 -11.9805 --27.5696 -4.33426 -11.134 --26.6569 -4.53009 -10.6749 --26.7596 -3.51603 -10.5138 --26.5177 -2.56203 -10.3385 --26.2748 -2.24011 -9.46086 --26.7587 -2.48875 -8.58775 --26.8949 -1.6167 -8.91524 --27.1001 -0.8727731 -8.26105 --28.1074 -0.9495181 -8.52323 --28.2406 -1.86336 -8.14695 --29.1279 -1.81261 -7.73355 --30.0412 -1.87763 -7.39229 --30.0373 -1.7388 -6.4421 --30.3653 -1.61133 -5.57153 --30.0071 -1.9172 -4.68311 --29.0639 -1.58439 -4.84869 --29.1542 -0.6287571 -5.20699 --29.2945 -1.31735 -5.92125 --28.6951 -0.5709951 -6.29527 --27.7625 -0.6045741 -5.95797 --27.413 -1.32677 -5.32575 --27.3992 -2.23503 -5.52083 --28.2173 -2.67215 -4.96722 --28.1936 -2.80461 -3.98196 --28.1394 -2.86364 -2.98111 --28.998 -2.21684 -3.113 --28.9801 -1.242 -3.07789 --29.2173 -0.3706141 -3.23703 --29.8633 0.3819099 -3.15063 --29.9937 1.08532 -3.89204 --30.9831 0.8294419 -4.2029 --31.265 1.46323 -3.45368 --30.7796 1.99087 -2.73087 --31.2593 2.55891 -3.41221 --31.4322 2.98219 -4.3087 --30.7454 2.85519 -4.96846 --30.6785 1.85998 -5.16275 --30.9227 1.4169 -6.02006 --31.6726 1.76526 -6.55666 --31.2014 1.66531 -7.40743 --30.4989 2.27539 -7.55355 --30.0193 2.82024 -6.87711 --30.4914 2.96861 -6.00159 --30.0943 3.84834 -5.80823 --30.6935 4.0374 -6.61104 --30.7213 4.58755 -7.46554 --31.5334 5.04326 -7.2008 --31.1986 5.99822 -6.85385 --30.3724 6.58032 -7.15795 --29.3241 6.71562 -7.03353 --29.408 5.85247 -6.44407 --30.3863 5.90785 -6.15416 --30.6005 5.27053 -5.28232 --29.6812 5.30733 -4.97177 --29.0914 4.54776 -5.4126 --29.0042 4.16937 -6.32179 --28.1731 3.87765 -5.90747 --27.7317 4.31836 -6.68478 --27.1357 3.83249 -6.05319 --27.1404 4.576 -5.42171 --26.9549 5.35894 -4.83619 --27.1806 5.66493 -3.87852 --27.6136 6.5081 -4.13241 --28.0098 7.12844 -3.52965 --28.9461 6.82156 -3.27433 --29.8856 6.99889 -3.12897 --30.1669 6.13522 -3.59491 --29.5307 5.33017 -3.27734 --29.6611 5.03957 -2.37958 --29.6776 4.34286 -1.72301 --30.4161 4.74929 -1.17822 --30.2437 4.5608 -0.2020719 --30.4996 3.67256 0.2289931 --31.4015 3.32453 -0.1085739 --30.9705 2.40719 -0.2701209 --31.0933 1.89655 0.5632351 --30.9248 2.7794 0.9543811 --30.2854 3.33134 1.45602 --31.2458 3.30808 1.80708 --31.7923 4.19225 1.65734 --31.6637 3.99849 2.6438 --32.4203 4.55891 2.36126 --33.0296 5.21834 2.84718 --33.7203 5.31557 2.09953 --34.082 6.23692 2.01545 --34.0994 6.96242 2.64027 --34.4457 7.61008 1.90678 --34.7105 8.57714 1.82871 --34.0877 8.57656 2.65179 --33.1361 8.84915 2.76592 --32.6935 9.81024 2.84905 --32.0533 9.89021 2.10025 --31.2653 10.2474 1.46962 --30.4456 10.7164 1.50993 --30.2051 11.1495 0.6525131 --29.3704 11.5622 0.3392291 --29.0961 10.8239 1.00084 --28.3957 11.1394 1.64397 --28.0562 10.3644 1.16143 --28.3535 9.57279 0.7101611 --28.0068 9.21822 -0.07460388 --27.4338 10.0198 -0.1065269 --26.5419 9.91777 -0.5325629 --25.691 9.62774 -0.9747849 --26.2127 8.83648 -0.7282919 --25.4684 8.13927 -0.9196469 --26.0544 7.41042 -0.5711419 --26.827 7.32799 -1.18345 --27.3038 8.16727 -0.9387929 --27.8678 7.84512 -1.68295 --27.1304 7.59791 -2.31056 --27.2293 6.70011 -1.90829 --26.8836 6.26997 -1.16938 --27.3018 6.18946 -0.2832759 --28.037 5.51473 -0.5245249 --28.6713 5.05802 0.01936942 --28.0733 4.30539 -0.1666699 --27.1442 4.61702 -0.3198909 --26.636 3.80858 -0.6461129 --25.8913 4.17893 -1.24135 --25.0973 3.59859 -1.56521 --24.1104 3.5199 -1.7993 --23.2448 3.36908 -1.21603 --22.8379 4.22902 -0.9817719 --22.6878 3.69788 -0.1510819 --22.8014 2.73863 -0.4565029 --22.1681 2.19973 -1.03789 --21.6676 1.98279 -1.87826 --20.9072 2.27907 -2.36655 --20.1649 1.88298 -1.77811 --19.8448 2.704 -1.19085 --19.7198 2.22191 -0.2348379 --19.796 1.22464 -0.2212119 --20.2013 0.6173169 -0.8109259 --20.6323 -0.1289691 -1.30149 --21.0184 -0.4701381 -2.13347 --21.9924 -0.8434491 -2.1511 --22.1048 -0.2135791 -2.91264 --22.1701 -1.21145 -3.15308 --21.7026 -2.02938 -2.82892 --21.3088 -1.56701 -3.57607 --21.0296 -2.52795 -3.42786 --20.2286 -2.21479 -2.95583 --19.556 -2.37035 -2.22653 --19.0579 -3.23614 -2.21581 --19.0841 -4.16074 -1.71935 --19.9574 -4.28446 -2.17821 --20.3215 -4.22641 -1.26593 --21.1023 -3.69402 -0.8745999 --21.8834 -3.45944 -0.3635359 --22.5017 -3.22909 0.3661381 --22.4834 -4.09257 0.8167011 --21.5981 -4.01555 0.4854791 --20.9798 -3.4286 1.06973 --20.9027 -3.77549 1.94949 --20.3769 -3.58769 2.72147 --20.1407 -3.17675 3.57266 --21.1653 -3.16098 3.57952 --20.9782 -2.27462 3.1002 --20.3876 -2.62354 2.36148 --19.9176 -2.36989 1.4723 --20.1849 -1.55414 0.9620751 --19.302 -1.78172 0.5458511 --18.925 -1.26163 -0.1415559 --18.9466 -1.24642 -1.08482 --19.0094 -0.2684201 -0.8252439 --19.1629 0.6642769 -1.21335 --18.2093 0.5788819 -1.6319 --17.3051 0.2144849 -1.50494 --17.2411 -0.7821791 -1.29343 --16.7012 -1.1842 -2.05998 --17.5821 -1.80669 -1.90968 --18.4715 -1.3398 -2.19486 --17.7284 -0.9058841 -2.68097 --17.6384 -0.2451301 -3.46826 --16.7318 -0.6941181 -3.14707 --16.4766 0.2915919 -3.27827 --15.7853 0.6780629 -3.82778 --15.8603 1.50818 -3.23086 --15.7459 2.07613 -4.00552 --15.2129 2.88055 -4.0293 --16.0441 3.42008 -3.83803 --16.772 3.26847 -3.2713 --17.0481 3.3034 -2.42299 --17.0217 4.29937 -2.69255 --17.16 5.08265 -3.21892 --16.9064 6.04569 -3.04884 --17.1141 6.52947 -2.23896 --17.9371 6.11381 -2.4441 --18.5396 6.10409 -1.67245 --18.7904 5.13153 -1.43602 --19.742 4.70114 -1.26851 --20.8105 4.81562 -1.37206 --20.279 5.0724 -0.5808339 --20.5637 6.05837 -0.7662359 --21.3611 5.42848 -0.5774549 --21.8805 6.24901 -0.2935159 --21.5627 6.91469 -0.8801249 --21.5593 7.85506 -1.19665 --20.6389 7.51594 -1.36899 --20.6276 8.18319 -2.11801 --19.6517 7.99789 -2.04951 --19.0489 8.05402 -1.33813 --19.2651 8.92334 -0.8753659 --18.5154 8.54232 -0.3257789 --17.6089 8.69884 0.03967842 --17.1403 9.08983 -0.7550079 --16.9603 10.056 -0.5056299 --17.9172 9.68384 -0.5207209 --18.6496 9.94074 -1.12208 --18.4394 10.9176 -0.8580399 --19.0533 10.9664 -1.68637 --19.8101 11.004 -2.38598 --20.7845 10.8062 -2.26362 --21.1219 11.3299 -1.47701 --20.9482 11.3215 -0.4693609 --20.71 10.4062 -0.1801799 --21.0843 10.8111 0.6727461 --21.2236 11.8224 0.7412651 --21.1444 12.7528 1.06079 --20.4231 12.792 1.73867 --20.1444 11.7771 1.78825 --19.2816 11.2987 1.84473 --18.534 11.8831 1.86232 --18.3155 12.4794 1.07325 --18.0288 11.9086 0.2957631 --17.2602 12.0692 -0.3634309 --16.6704 11.4872 -0.9307299 --15.8787 11.5024 -0.3678059 --15.716 11.9939 -1.22029 --16.5647 12.2562 -1.61285 --17.4659 12.5964 -1.28113 --17.1926 13.4919 -1.53298 --18.1052 13.6124 -1.11044 --18.1941 14.6358 -1.13917 --18.2533 15.5634 -1.53841 --18.0922 16.0379 -2.43636 --17.2652 15.9983 -1.85595 --17.0449 16.2069 -0.9480219 --16.7956 15.3813 -0.3285369 --16.9527 15.5094 0.6097181 --17.8223 15.4493 0.1317881 --17.4999 16.3532 0.04342042 --17.6824 17.3436 0.2827471 --16.7608 17.234 0.01388132 --16.0495 16.9437 0.6636041 --15.682 16.9122 1.58698 --16.3201 16.2658 1.97051 --15.4319 16.0201 2.37906 --14.4113 15.856 2.2497 --14.8501 14.9799 1.88701 --14.82 14.3542 1.10958 --15.8331 14.2965 1.22881 --16.2445 14.6604 0.3874261 --15.7014 14.0032 -0.1797499 --15.9365 14.4009 -1.06157 --15.3602 15.0854 -1.49592 --15.1333 14.4738 -2.23859 --15.5205 13.5288 -2.42807 --14.6305 13.1686 -2.75663 --13.9132 13.7144 -2.3277 --13.6816 13.8455 -1.37311 --14.4415 14.2573 -0.8110849 --14.3554 13.5372 -0.1144269 --13.7907 14.1178 0.4429241 --12.7852 14.5064 0.5747421 --12.1441 13.7682 0.3527431 --11.688 14.3426 0.9270441 --10.7748 13.8259 1.12115 --10.5129 13.1552 0.4652031 --9.58483 13.3521 0.6175021 --9.22793 12.95 -0.1874239 --9.7248 12.5731 -0.8963849 --10.2519 13.4463 -1.19285 --10.0482 14.4197 -1.05956 --9.67124 15.204 -1.48424 --8.81303 15.3445 -0.9836239 --8.47364 14.3015 -1.05084 --7.9609 13.7315 -0.4515009 --8.26246 13.3183 -1.25289 --8.69615 12.4512 -1.26109 --9.17819 11.8925 -1.87343 --8.83367 12.6726 -2.30815 --8.9503 11.911 -2.96 --8.6432 11.1689 -2.48141 --8.12989 10.6492 -3.11618 --7.94359 11.6142 -2.99665 --7.97105 12.3899 -3.58071 --6.9739 12.3943 -3.4197 --7.26801 13.2369 -3.23288 --6.97999 13.8113 -4.02231 --6.92008 14.6376 -4.63393 --7.53537 14.9196 -5.27154 --7.96711 14.778 -6.17542 --7.5502 14.2287 -6.80799 --7.33518 13.4245 -7.32246 --7.72637 12.4931 -7.47226 --7.55834 11.5023 -7.51813 --6.70259 11.6085 -7.13863 --6.43262 11.2629 -7.99468 --5.54268 11.481 -7.84943 --4.63687 11.0848 -7.74788 --5.08443 11.2419 -6.86425 --5.66808 10.9941 -6.13455 --6.08059 10.1061 -5.85343 --6.97294 10.5134 -6.19523 --7.94161 10.6136 -6.33629 --8.15188 10.3585 -5.36927 --8.0922 11.3303 -5.52918 --8.99209 11.5979 -5.87808 --9.92692 11.4512 -5.55554 --10.0826 10.6945 -4.95855 --10.7765 11.4011 -4.90368 --11.0336 11.9935 -4.16836 --10.5407 12.0206 -3.33543 --10.6531 12.8807 -2.8566 --11.5429 13.1202 -2.39561 --10.9235 12.5665 -1.85422 --10.5163 11.7391 -1.40956 --9.90543 11.6102 -0.6683979 --10.4072 11.2504 0.1456631 --9.52574 11.5282 0.5662861 --8.64568 11.8081 1.00293 --7.88446 11.1769 1.1497 --8.08232 11.3108 0.1626221 --7.18421 11.8266 0.2426351 --7.24949 11.9894 -0.7513159 --6.23237 11.9241 -0.8250039 --6.07268 12.3117 0.1014301 --6.04794 12.3869 1.09335 --5.96504 12.096 2.09355 --5.07852 11.6742 2.45208 --4.28603 11.9515 1.80456 --3.70267 12.4549 2.32543 --2.9301 12.3577 2.87326 --3.44473 13.1004 3.40741 --3.3138 12.1803 3.79436 --2.49269 12.6558 4.13073 --2.41089 13.5245 3.73553 --2.11934 13.8182 2.85582 --2.52019 13.2114 2.11124 --3.41986 13.4062 1.87485 --3.06329 13.1585 0.8697611 --3.9995 13.127 0.9693941 --4.01159 12.9922 -0.01687538 --4.22385 12.125 -0.4425529 --4.97685 11.5549 -0.1999029 --5.58967 10.8626 0.07890422 --6.32567 10.1799 0.3687851 --5.62422 9.84683 0.9763101 --4.81629 9.39697 0.9220071 --4.34857 8.75712 1.45231 --4.49018 8.25065 2.30054 --5.17739 7.53342 2.19485 --5.09667 6.56227 2.37434 --4.43315 5.95 2.87397 --3.66142 5.39437 2.5951 --3.35113 6.23413 3.18002 --3.78233 6.9097 2.63368 --3.16112 7.67651 2.33602 --3.17266 7.12838 1.49074 --2.25199 6.82092 1.68701 --1.63599 7.4975 2.0485 --1.14057 8.06816 2.66717 --0.943707 8.9445 3.19157 --0.523393 9.35895 3.95422 -0.138476 9.32388 3.25424 --0.05106053 10.2376 3.15861 --0.467388 10.297 2.28472 --1.42604 9.9836 2.64822 --1.39225 9.2125 2.03716 --1.23256 9.89802 1.34827 --0.630075 9.0384 1.38951 --0.197621 9.19934 0.5481991 -0.500995 9.9097 0.3311831 --0.397804 10.3138 0.5555881 --0.675505 9.67825 -0.1702709 --0.16712 9.78222 -1.01045 --0.998259 10.3881 -1.11482 --0.920501 9.51418 -1.60061 --1.94264 9.80166 -1.74254 --1.53469 10.3641 -2.44212 --0.638988 10.7543 -2.23828 -0.201844 10.516 -1.68564 -0.920025 10.2319 -2.38864 -0.455667 10.9991 -2.72112 -0.713161 11.6499 -2.10046 -0.20238 11.9739 -1.28766 -0.104399 12.4805 -2.11503 --0.966686 12.3141 -2.17912 --1.30656 12.0716 -1.26156 --2.21253 11.7856 -1.00077 --2.9335 11.6857 -0.3863279 --3.42189 10.8942 0.01735252 --3.58319 10.5459 0.9069221 --3.7044 9.81174 1.57709 --3.77973 9.82443 2.53497 --2.851 10.0689 2.76759 --3.45555 10.2612 3.58823 --3.80881 10.677 4.36824 --4.72178 10.941 4.78482 --5.47869 11.5377 4.47239 --6.27348 10.9534 4.1462 --6.48655 11.9178 3.99542 --6.68245 11.3893 4.86824 --6.87899 10.4046 5.04178 --5.95811 10.1154 5.02666 --5.40197 9.78294 4.21071 --6.23872 9.27706 4.1427 --6.47454 8.90191 5.08216 --7.33146 9.46059 4.90457 --8.01468 9.64651 4.15873 --8.71902 9.77885 3.50136 --8.55013 10.6763 2.98853 --9.22218 10.0502 2.72389 --9.76576 10.0101 3.54905 --9.97286 9.81187 4.45313 --10.0048 8.82189 4.53382 --9.57051 8.84071 5.37917 --10.1784 8.84496 6.16289 --10.9031 8.34496 5.79803 --10.6291 7.73698 4.9934 --11.1001 8.62124 4.84391 --11.3462 9.59761 4.85225 --12.3006 9.4094 4.76371 --12.368 10.3994 4.47912 --12.9045 11.0341 5.04143 --13.8185 10.9916 4.74271 --14.3137 11.8216 4.57588 --13.684 12.3941 5.18215 --12.8348 12.7914 5.1748 --12.9865 13.0324 4.18706 --12.0703 13.0901 3.76773 --11.2235 13.4361 3.3739 --11.4317 12.8314 2.6787 --10.725 12.2958 3.06964 --9.73611 12.1754 2.92224 --9.01346 12.4598 2.34894 --8.02159 12.4875 2.18395 --8.3084 13.3929 1.79439 --9.24621 13.4545 2.06868 --9.6104 13.817 2.84323 --10.0444 14.681 2.5691 --10.9408 14.9928 2.54087 --11.5731 14.4263 3.05553 --11.9768 13.7978 2.45794 --12.4719 13.2176 1.90662 --13.3796 12.8951 1.70326 --12.6242 12.3082 1.4323 --12.1726 12.4424 0.5583481 --12.3234 11.748 -0.1147959 --12.1942 11.1321 0.6867151 --11.9975 10.255 0.3832561 --12.1673 9.48752 -0.1296799 --13.0863 9.48525 0.3646551 --13.9329 9.72229 0.8873411 --14.1335 10.2679 1.66849 --14.2663 9.93174 2.56269 --13.6847 10.5604 3.00298 --12.7353 10.6814 2.72734 --12.0841 9.79055 2.91298 --11.3355 9.1549 3.10306 --10.7172 8.46235 3.25931 --9.90185 8.15034 2.906 --8.90559 7.98822 2.96448 --7.96794 7.53812 2.77102 --7.30097 7.35341 2.03517 --7.57113 7.58127 1.05269 --6.74494 8.11031 1.31677 --6.57104 8.04585 0.3078651 --6.37077 7.04694 0.5089971 --5.86905 6.21928 0.1842841 --5.30755 6.53274 0.9329481 --4.61563 5.98095 0.4786811 --4.55691 5.57784 1.30031 --5.31523 5.45697 1.92796 --5.09862 4.56844 1.45552 --6.0706 4.85085 1.45983 --6.24581 4.26475 2.12015 --7.14755 4.03691 2.60903 --7.1344 3.34806 3.36118 --6.56381 2.53526 3.52535 --6.21593 2.84172 4.4143 --7.18956 3.08622 4.39527 --6.88186 2.7388 5.30143 --7.73512 2.74521 5.7571 --7.81345 2.09734 6.42784 --7.86885 2.61475 7.29455 --7.21275 3.03907 6.75808 --8.02079 3.65558 6.48527 --8.32819 4.38637 7.05048 --7.75026 5.17371 7.37131 --8.53449 5.56414 6.86893 --9.0705 6.18399 6.29359 --9.18547 6.43868 5.37004 --10.1309 6.48984 4.95711 --10.075 5.90596 4.10914 --10.6033 5.77477 3.25684 --11.4915 5.55095 2.86298 --11.4826 6.45165 2.88619 --12.2541 6.34856 2.26058 --12.2754 7.03374 1.60909 --13.2132 7.28498 1.75081 --13.3072 6.29687 1.88416 --14.0779 6.51246 1.24737 --14.5756 5.70484 1.49237 --15.3501 6.2173 1.3197 --14.995 5.94206 0.4915031 --14.9704 4.97506 0.2475571 --14.8867 4.56571 1.12685 --14.2057 3.94815 1.39534 --13.5976 4.61955 1.78343 --13.2819 5.16665 2.51034 --14.2472 5.23537 2.79707 --14.5276 5.70771 3.56346 --13.9732 6.28778 2.90681 --13.0992 6.37031 3.40807 --13.0369 7.09092 4.03209 --13.9625 7.06634 4.32548 --14.5867 7.38594 3.6435 --14.5972 8.02436 4.4101 --15.0789 7.18608 4.62539 --15.5561 6.9159 5.49025 --15.8378 7.82428 5.45924 --16.6706 8.33384 5.64102 --17.2497 8.3269 6.36882 --17.1027 7.29181 6.47553 --17.7013 6.74951 5.9415 --18.2728 5.92549 6.08992 --19.2061 5.69527 5.75225 --19.6374 6.25774 5.06496 --20.5171 5.82204 5.06144 --20.8216 4.94617 5.40425 --20.5654 3.93048 5.26953 --20.0435 3.55313 4.5116 --19.3611 3.88696 3.78356 --20.2026 3.96436 3.1476 --20.2079 4.27207 2.14607 --19.1955 4.02096 2.10907 --19.7393 3.77259 1.3072 --20.7043 3.54772 1.53513 --21.217 4.03306 2.22869 --22.1289 4.3414 2.40394 --21.9778 4.90727 1.56706 --22.188 5.94708 1.6234 --21.5108 5.90785 0.9634941 --21.4206 6.92175 0.7647941 --21.8534 7.82194 0.6919021 --21.4815 8.44541 1.34703 --22.1249 9.13216 1.70433 --22.7184 8.39449 1.3292 --23.5615 8.67741 1.67106 --23.3613 8.92225 0.7785541 --23.4343 9.47534 0.00611501 --24.1533 10.0249 -0.4309919 --24.6745 9.84649 -1.23417 --24.0765 10.5448 -1.45637 --24.4249 11.1656 -2.01152 --25.2414 10.9792 -1.40261 --25.264 10.9464 -2.40865 --25.9243 11.0546 -3.19418 --25.9954 12.0134 -3.6847 --25.7067 11.7566 -4.58168 --25.1907 12.5228 -4.92813 --25.7522 12.8548 -5.57639 --26.0894 13.7857 -5.23268 --26.5051 14.687 -5.24813 --27.1509 14.7527 -4.50099 --27.7902 14.0271 -4.71781 --28.4303 13.3382 -4.33287 --28.0604 12.425 -4.41673 --28.4449 11.5527 -4.20893 --29.0154 10.7519 -4.1762 --29.7423 10.3848 -3.62626 --29.0771 9.75529 -3.25114 --28.4636 9.27589 -3.7982 --28.4591 9.67989 -4.72995 --27.4414 9.93293 -4.63921 --26.7807 9.54115 -3.95225 --27.0007 10.2308 -3.35417 --26.376 9.9653 -2.60018 --25.4792 9.49245 -2.891 --25.7081 8.57828 -2.63242 --25.4127 7.63445 -2.56097 --24.9193 6.77252 -2.79835 --25.4321 6.87424 -3.62368 --24.9536 6.91598 -4.53667 --25.0949 7.85999 -4.18235 --24.2061 8.35185 -4.33653 --24.0745 8.13365 -3.37724 --23.7429 9.05495 -3.05611 --23.1248 9.58027 -2.4885 --23.0958 9.76121 -3.53426 --23.8494 10.2686 -3.91943 --24.7529 10.0975 -4.39213 --24.8167 9.38584 -5.07081 --24.698 9.24554 -6.08325 --23.6644 9.51425 -5.94048 --23.0072 10.2645 -6.1597 --23.2065 10.8913 -5.3995 --22.9179 11.8494 -5.22899 --22.3579 12.1402 -4.40142 --21.4823 11.9736 -4.64223 --21.6031 11.268 -3.95098 --22.1912 11.307 -3.09905 --21.5912 11.8038 -2.47285 --20.8983 12.4775 -2.24333 --20.7455 13.487 -2.37434 --20.4978 13.1116 -1.3607 --19.4836 13.0475 -1.3608 --20.0161 12.7365 -0.5693919 --20.6945 13.2766 0.1004561 --19.9245 13.9454 0.2604961 --19.7888 14.8249 0.6497151 --20.4989 15.3962 1.09294 --20.0252 15.9409 0.4255741 --20.2931 16.2695 -0.4628899 --20.5303 17.1873 -0.3129499 --21.2132 17.3517 -0.9993989 --21.635 17.9579 -1.60284 --22.345 17.2457 -1.3793 --22.4363 17.5096 -2.34842 --22.9029 18.0194 -3.03752 --22.9782 18.6477 -2.34791 --23.9264 18.5152 -2.34204 --24.8799 18.1686 -2.28032 --25.1159 18.438 -1.36889 --25.6816 17.6265 -1.35756 --26.686 17.5441 -1.22327 --27.6022 17.3711 -1.52778 --28.2623 16.8536 -1.01294 --28.8707 17.6311 -1.08455 --29.0186 17.534 -2.06428 --28.7005 17.1163 -2.93395 --28.341 18.0369 -2.89251 --27.5369 18.6453 -3.01391 --26.7437 19.1256 -3.33699 --27.0187 20.0332 -3.47797 --26.7939 20.9147 -3.97372 --26.0383 20.5862 -4.57897 --26.8681 19.9342 -4.52514 --27.51 20.4963 -5.08118 --27.4115 21.4944 -4.88639 --27.7067 21.5405 -5.86996 --26.8684 21.4281 -6.42509 --26.7811 22.3653 -6.87811 --26.2189 22.7569 -6.2405 --25.3222 22.2456 -6.40021 --25.515 21.9115 -5.45219 --25.9744 21.1455 -5.87659 --26.3903 20.289 -5.39732 --27.0644 19.5572 -5.69625 --27.2876 20.3711 -6.25585 --27.7232 19.5245 -6.62455 --27.7964 18.5628 -6.37271 --28.3471 17.6687 -6.37751 --29.303 17.357 -6.44679 --30.1309 16.9536 -6.76217 --30.1254 17.9 -6.42401 --30.7841 17.9221 -7.20002 --29.9551 17.6989 -7.75358 --29.7982 17.8458 -8.741 --29.5214 18.8017 -9.10434 --29.4123 19.7589 -8.8559 --28.8884 20.1688 -8.06704 --28.736 19.3068 -7.59176 --27.9653 19.0667 -8.15494 --27.3462 18.3032 -8.3921 --27.8302 17.4797 -8.01376 --26.9467 17.3914 -7.60317 --26.2098 16.9931 -8.22539 --26.6651 16.121 -8.0663 --26.7417 15.4237 -7.38068 --26.722 14.55 -6.91892 --27.7368 14.6145 -7.08392 --27.6104 14.1286 -7.8877 --28.1844 14.396 -8.62136 --27.3314 13.9342 -8.99711 --27.5018 14.8597 -9.38141 --28.3075 15.4985 -9.42071 --28.0202 16.4543 -9.64596 --28.023 17.3171 -10.0645 --27.3961 17.3127 -10.8207 --26.8957 16.5055 -10.3832 --26.5178 15.6131 -10.1191 --25.6128 15.376 -10.296 --25.821 15.4928 -11.2368 --25.8867 15.3031 -12.2493 --26.4143 14.5556 -12.7675 --27.1197 13.8768 -12.4997 --26.8881 13.941 -11.5509 --27.6134 14.571 -11.3278 --27.5728 15.5615 -11.3652 --28.1417 15.4807 -12.1459 --27.2196 15.3352 -12.4232 --27.166 16.1074 -13.0977 --27.0001 15.6534 -13.9297 --26.0174 15.5751 -13.7829 --25.4125 16.0702 -13.1154 --24.4883 16.3813 -12.8174 --24.979 16.9082 -13.4551 --25.1786 17.3334 -12.5648 --24.5872 18.1127 -12.3256 --24.7345 17.5935 -11.4842 --25.1916 18.3315 -10.9061 --24.2546 18.1091 -10.6206 --23.9746 17.166 -10.1873 --23.5969 16.2928 -10.4534 --23.2238 15.6065 -9.86313 --23.9213 15.1287 -9.38353 --23.5008 15.4741 -8.52616 --24.0574 16.047 -7.88749 --24.5925 15.2674 -7.78446 --24.467 14.2615 -7.53027 --23.6026 13.9358 -7.11613 --23.9574 13.0749 -7.59301 --23.0137 13.2333 -7.47244 --22.5732 12.6268 -8.17045 --21.908 12.4193 -7.50595 --21.9517 13.3393 -7.13227 --21.0207 13.0488 -7.33482 --21.0543 13.6763 -6.55256 --21.3229 14.1302 -5.70845 --21.2057 15.0624 -5.64534 --20.5999 14.8946 -4.87888 --19.8768 14.3607 -5.32014 --19.4179 14.9342 -6.00833 --18.9145 14.9028 -6.83603 --17.8739 14.9603 -6.99184 --17.0261 14.6461 -7.38891 --16.3469 14.168 -6.74876 --16.8644 13.9676 -5.93651 --17.7358 14.5059 -6.02316 --17.241 15.2846 -5.66113 --17.8274 15.4273 -4.91201 --17.2299 16.1751 -4.79841 --16.5514 16.8753 -5.12565 --15.6381 16.7989 -5.55577 --15.2454 17.646 -5.95612 --15.7655 18.472 -5.62926 --16.0848 17.8171 -4.96095 --16.6722 18.2557 -4.21249 --15.8172 18.8644 -4.02979 --15.7053 19.2636 -3.11082 --16.4607 19.6336 -2.54308 --16.6843 19.2845 -1.61709 --17.5188 19.2527 -1.11674 --17.1611 19.6001 -0.2062059 --16.4673 20.2052 0.01248912 --16.0251 20.6163 -0.8306439 --16.7016 21.3305 -0.5482349 --16.0445 21.7821 0.01715102 --15.9532 22.8407 -0.1033119 --15.3756 23.1929 -0.8594319 --15.7502 23.4709 -1.73059 --14.9266 23.5486 -2.25361 --15.1675 23.8165 -3.14253 --15.3971 24.3701 -3.8841 --16.3762 24.4987 -3.86461 --16.9741 24.3455 -3.03916 --17.0251 23.4715 -2.47501 --17.3392 22.5895 -2.69669 --16.5629 22.1377 -3.12897 --16.5372 21.213 -3.1029 --16.3689 20.98 -4.02925 --16.7142 20.6673 -4.92059 --16.2397 19.7774 -5.27578 --16.9679 20.0878 -5.97046 --17.5778 20.8576 -5.74077 --17.8773 19.9557 -5.3316 --18.2429 20.572 -4.61467 --19.0427 20.3617 -5.08644 --19.1487 19.5967 -5.78266 --19.8825 19.5655 -5.11237 --20.4516 18.9214 -4.46369 --21.0092 18.6274 -3.707 --20.7478 19.6016 -3.81768 --21.3001 20.43 -3.74292 --21.5369 21.2207 -4.33797 --21.2397 22.0744 -3.89597 --21.3034 22.1076 -2.89636 --20.6904 21.391 -2.55568 --20.9453 21.1632 -1.68586 --21.403 20.4856 -1.13059 --20.7789 20.9561 -0.5809199 --20.0703 21.0208 0.1376621 --20.1104 21.8118 0.6710611 --20.7752 22.5307 0.7884611 --20.6672 22.9081 -0.1135699 --19.668 22.9947 -0.2081149 --19.7263 23.8208 -0.7670739 --18.8289 23.6473 -1.25644 --18.5119 22.7366 -1.20805 --18.9605 21.9497 -1.55782 --19.6015 22.6866 -1.28634 --18.9762 22.7279 -2.07258 --19.2685 23.5262 -2.60457 --18.298 23.4183 -2.70705 --17.9895 24.3855 -2.41585 --17.8728 24.577 -1.42913 --18.6013 24.9962 -1.8703 --18.0303 25.6088 -2.42637 --18.2884 26.1646 -1.66489 --18.4338 26.4762 -0.7297489 --18.7918 27.1729 -0.1346639 --19.6605 26.7341 -0.1613239 --19.3557 27.0029 0.7704401 --20.21 26.6679 1.18685 --21.15 26.7924 1.48169 --21.7172 27.1796 0.6030421 --22.1836 26.9732 -0.3066439 --22.8798 26.3874 -0.5714109 --22.7718 26.815 -1.49837 --23.026 26.4193 -2.43276 --22.6467 25.5935 -2.85048 --23.1096 25.418 -3.68799 --22.2579 25.5119 -4.32435 --21.8873 24.6409 -4.08363 --21.0859 25.0882 -4.4901 --20.6818 24.5285 -5.23986 --20.9811 23.8705 -4.53334 --21.4337 23.0242 -4.46447 --22.2123 22.4424 -4.48595 --22.8078 22.4809 -5.31991 --23.7937 22.3538 -5.47556 --23.722 23.1272 -4.85262 --23.6754 22.8204 -3.92155 --24.6307 22.6493 -4.1455 --24.4383 21.6185 -4.31251 --23.7152 21.6416 -3.68451 --23.2661 20.8856 -4.11076 --22.7141 20.4717 -4.86332 --22.4343 19.9218 -5.62493 --22.9901 19.1984 -5.9858 --23.9717 19.2426 -5.53193 --24.9155 19.2299 -5.23056 --25.0507 18.7312 -6.11858 --24.579 18.4944 -6.97285 --24.5991 18.0484 -7.83112 --23.8067 17.5434 -8.10522 --23.5594 17.1253 -8.98751 --22.5861 17.1319 -8.91695 --21.8963 17.0707 -9.6787 --21.7816 16.3642 -8.97446 --20.9871 16.1606 -8.38401 --21.1544 16.0508 -7.41429 --21.6133 16.7622 -6.8895 --22.0408 16.3322 -6.05358 --22.048 16.0566 -5.13699 --21.746 16.6427 -4.39104 --21.6479 17.3945 -4.97827 --20.7598 17.4419 -5.3567 --19.7022 17.6338 -5.4915 --19.358 16.7486 -5.20092 --19.0001 17.3722 -4.4464 --18.5239 16.9971 -3.64144 --18.3371 17.6953 -2.96645 --18.1286 18.6031 -2.54258 --17.6263 18.2391 -3.30854 --16.7564 17.992 -2.97297 --16.6435 17.1642 -3.34224 --15.7174 17.1278 -3.65505 --15.0994 17.0504 -2.98033 --14.7041 16.1081 -2.85636 --14.3438 16.1251 -3.78035 --14.1199 15.2154 -3.69995 --13.7826 15.7556 -4.51511 --13.9673 15.1114 -5.24786 --14.6043 14.9931 -5.94873 --14.2982 14.5801 -6.84063 --13.2676 14.6621 -6.79775 --12.9044 15.3863 -6.10743 --12.8412 15.7652 -7.03848 --13.8179 15.8575 -7.30687 --14.6254 15.3766 -7.49181 --14.0515 15.7506 -8.26604 --13.1913 15.2587 -7.93743 --13.0704 14.2871 -7.83145 --13.4616 13.5505 -7.36322 --14.4263 13.5978 -7.71193 --15.2117 12.9592 -7.53646 --15.2397 13.0261 -8.54244 --16.0182 13.1075 -9.2427 --16.1446 14.0665 -9.00893 --16.9791 14.482 -9.39612 --16.8226 15.5094 -9.50108 --15.8756 15.0612 -9.68899 --15.0489 15.0452 -9.02557 --15.5042 15.9341 -8.90758 --16.3871 16.5033 -8.84363 --16.003 17.2138 -8.26638 --15.6224 16.3936 -7.92268 --16.1133 16.8876 -7.26187 --15.2117 16.7569 -6.78134 --15.1319 17.7027 -7.0536 --14.6081 18.31 -7.79186 --14.4354 18.6365 -8.72435 --14.8117 19.4652 -9.13069 --14.2434 19.6458 -9.92601 --14.3219 20.6575 -9.82757 --14.0835 20.7993 -8.88724 --13.9327 21.5816 -8.16964 --14.5541 22.3568 -8.0369 --14.658 21.8784 -7.19371 --13.8476 22.4947 -7.28846 --13.1293 22.6959 -7.94246 --13.057 22.746 -8.9288 --12.5474 22.2119 -9.64743 --11.9517 21.4312 -9.92479 --11.8358 20.5409 -10.4811 --11.1943 20.6219 -9.7497 --11.0011 19.6637 -9.68605 --10.8798 19.5162 -8.71657 --9.95039 19.7176 -9.1393 --10.2293 18.7665 -8.912 --10.8756 18.312 -8.23975 --10.1583 18.5922 -7.59052 --10.8745 19.199 -7.70335 --11.6061 19.0235 -7.09627 --12.6042 18.9966 -7.07194 --13.2068 19.7329 -6.76609 --13.8319 19.9756 -6.00731 --13.0161 20.5032 -5.88355 --12.162 20.6556 -5.40298 --11.762 20.438 -4.4417 --12.5221 19.7955 -4.65782 --11.8664 18.9985 -4.80993 --12.6669 18.587 -4.27297 --12.8672 17.6193 -4.18833 --12.5956 17.1176 -5.08277 --12.203 16.6142 -5.82685 --11.8658 16.0125 -6.47415 --11.5753 15.1731 -6.92645 --11.7731 14.2235 -6.50198 --10.8166 14.0033 -6.66395 --11.0973 13.0481 -6.76632 --11.5704 12.8444 -7.62293 --12.4405 12.5718 -8.08819 --13.0043 11.7803 -8.32459 --12.2821 11.4216 -7.85587 --11.7687 10.8394 -7.25353 --12.0237 9.86803 -7.11939 --11.4147 9.07688 -7.09721 --10.7838 8.42444 -7.56457 --10.4151 9.33783 -7.81213 --10.2323 9.55048 -8.70194 --10.2827 9.72087 -9.69325 --10.1096 9.08885 -10.4169 --10.4883 8.16055 -10.8184 --11.1526 8.5869 -11.4837 --11.4697 9.437 -11.9319 --10.5088 9.46296 -12.2137 --10.3767 10.3581 -12.4279 --10.717 10.4237 -11.4621 --9.92347 9.8409 -11.3087 --9.55691 10.5271 -10.6603 --9.10839 10.4323 -11.559 --9.51822 11.2099 -12.0698 --9.14634 12.0132 -12.5399 --9.54934 12.9027 -12.539 --9.66126 13.6804 -11.8361 --10.0432 13.9192 -10.9677 --9.175 14.2558 -10.7876 --8.59333 13.7615 -11.4713 --8.20658 14.0092 -12.3009 --8.06564 14.7557 -12.9799 --7.11117 14.9362 -13.1302 --7.11484 15.1668 -14.1267 --6.97525 16.1983 -14.0874 --7.0651 16.5686 -13.1717 --6.69712 17.3523 -13.6148 --7.50508 17.6674 -14.117 --7.74932 18.1271 -14.976 --8.35414 18.2974 -14.1387 --8.25858 19.2334 -14.2412 --9.07242 19.338 -14.8047 --8.58525 19.2552 -15.6633 --8.26629 18.9956 -16.4798 --8.567 18.3031 -15.8747 --8.80339 17.4338 -15.4985 --9.75833 17.4694 -15.3841 --9.36128 18.038 -14.7831 --9.38421 17.9274 -13.7571 --10.2788 18.3979 -13.5484 --10.4713 19.1978 -14.0332 --10.7922 19.6961 -13.2183 --10.4323 20.5686 -12.7662 --9.98238 21.4728 -12.8408 --10.8427 21.9415 -12.5412 --10.7064 22.2364 -11.5734 --11.1324 22.7032 -10.7209 --11.2107 22.602 -9.79223 --10.8261 22.5659 -8.82583 --10.7865 23.448 -9.26818 --10.9828 24.2413 -8.69829 --10.7695 24.751 -9.53057 --11.1639 25.5935 -9.87693 --12.0084 25.2794 -9.45695 --12.4676 26.1394 -9.47454 --11.9253 26.9795 -9.62965 --11.524 26.9126 -8.74322 --11.8592 27.2985 -7.83905 --11.9028 26.5259 -7.26944 --12.252 27.0343 -6.54635 --11.925 26.5711 -5.6401 --12.2735 25.8123 -5.0876 --13.333 25.7755 -5.06785 --13.7338 26.607 -5.48742 --14.7046 26.7939 -5.22075 --14.3441 27.562 -5.71306 --13.6199 28.1988 -6.09958 --13.3856 28.7841 -6.96125 --14.2819 29.133 -6.5449 --14.7881 29.652 -5.83118 --15.6172 30.0653 -6.4153 --16.2761 29.4167 -6.45287 --16.6825 28.7275 -7.11752 --16.2966 29.3663 -7.89281 --16.2354 30.347 -8.08221 --16.162 31.3416 -7.96722 --16.496 32.2945 -7.83379 --17.3264 32.7154 -7.49502 --17.376 33.5557 -6.93961 --16.8113 33.4386 -6.131 --16.6423 34.0835 -5.41732 --17.1078 33.7308 -4.60787 --17.2842 33.2345 -3.73526 --17.389 32.3048 -3.30006 --17.2397 31.3122 -3.03504 --17.2413 30.3907 -2.64011 --16.5926 30.5672 -1.84714 --17.1896 29.7607 -1.8157 --18.014 29.7614 -1.14562 --18.681 29.249 -0.6840529 --18.3695 28.7979 0.06311092 --17.6367 28.4164 0.6559691 --16.908 27.8562 0.5002321 --16.2512 27.201 0.1392141 --16.6372 26.3252 -0.06420178 --16.652 25.368 0.02058682 --17.3823 24.8261 0.5051641 --17.3577 25.0698 1.51502 --16.5441 25.6434 1.39153 --17.3571 26.1716 1.52671 --17.7062 26.103 2.48346 --18.6487 25.8187 2.64534 --18.5521 26.5653 3.28568 --18.7105 27.0455 4.20171 --19.0466 27.1345 5.1465 --18.4477 26.9204 5.96335 --19.0226 26.1491 6.07822 --18.1793 25.661 5.89391 --17.7542 24.9286 5.33894 --18.1528 24.0702 4.99122 --18.3483 23.5145 5.7748 --18.8345 23.3947 4.87795 --19.5237 23.134 4.29889 --20.4269 23.453 4.74846 --20.1462 22.6607 5.24028 --19.4624 21.9384 5.24599 --19.0344 21.2359 4.61044 --20.0438 21.0211 4.55822 --20.1742 20.0749 4.17666 --20.4124 19.7532 3.18938 --20.3512 19.3684 2.24161 --21.3262 18.9831 2.05396 --21.6577 18.307 2.78903 --21.5432 17.4068 2.42242 --21.2031 16.6442 1.86931 --20.5953 16.1426 2.47472 --20.1128 15.504 3.10221 --20.3034 15.197 2.206 --21.0868 14.629 1.82692 --21.0724 13.6413 2.02561 --21.9421 13.0763 1.78881 --22.791 12.7266 1.42813 --22.5489 13.4204 0.6979761 --22.5506 14.2707 0.1187931 --22.1294 13.7172 -0.6949629 --22.9919 13.9234 -1.19015 --22.9355 13.2158 -1.9869 --22.2086 13.4632 -2.70325 --21.7641 12.721 -3.21914 --20.7798 12.7595 -3.30013 --20.0417 12.1756 -3.70404 --19.1801 12.2047 -4.16001 --19.3397 12.8714 -4.84206 --19.2116 13.3472 -3.97008 --19.5105 13.0772 -3.08555 --19.0718 13.7675 -2.67992 --18.5089 14.467 -2.08895 --17.8783 13.8531 -2.57886 --18.3345 14.5452 -3.08744 --18.7348 15.4627 -3.22581 --18.7648 15.7871 -4.15544 --19.5971 15.9225 -3.62038 --20.2367 15.5349 -2.94867 --21.0424 15.6029 -3.49934 --21.6068 14.8602 -3.78628 --22.3289 15.1333 -4.47335 --23.1823 15.2826 -4.89144 --23.6153 14.5158 -4.47327 --23.8314 14.3534 -3.56048 --23.9375 15.2556 -3.09432 --24.3321 15.1762 -2.18371 --24.3672 14.3527 -1.58666 --25.3829 14.2879 -1.74964 --25.4659 14.88 -0.8951009 --26.4019 15.0424 -1.02345 --26.9868 14.4858 -0.4004199 --26.8645 15.1911 0.2493721 --26.3235 16.1093 0.05859842 --25.8803 16.7781 0.6393861 --24.9563 16.7921 0.1940701 --25.0996 16.336 -0.6739559 --24.3119 15.9334 -1.15031 --23.8007 15.2316 -0.6280479 --23.9731 15.457 0.4097101 --24.8664 15.4716 0.8796181 --24.4259 15.0229 1.67603 --23.4921 15.1887 1.42569 --23.7305 14.4782 0.7219131 --23.3165 13.9112 1.47808 --23.0257 13.2915 2.2304 --23.7803 12.689 2.12232 --24.4119 12.0659 2.53427 --24.4182 12.6209 3.34293 --24.929 13.3691 3.80775 --25.4502 12.7318 4.36143 --25.8512 12.1795 3.5829 --25.4181 11.5205 4.12192 --25.9251 10.6986 4.04321 --25.5372 9.77124 4.11009 --26.2067 9.07982 4.1542 --25.8902 8.35485 4.69446 --25.8821 8.37883 5.70717 --25.8623 7.53283 6.09484 --25.4361 6.86883 6.53671 --24.6974 6.41979 7.02067 --23.87 6.99475 6.91026 --24.5923 7.64689 6.62208 --24.1649 8.35164 6.10246 --24.6057 9.09881 6.64412 --24.9698 8.72895 7.5009 --25.7037 8.18324 7.88089 --26.3136 7.59813 7.27027 --26.3394 7.03508 8.04692 --26.3881 6.98992 9.08835 --25.9138 6.30267 9.57715 --25.8675 6.16545 10.5967 --26.8063 6.26047 11.0099 --26.5931 6.72695 11.8751 --26.2179 6.90624 12.7936 --25.2465 7.30104 13.047 --25.3453 8.31153 13.0389 --24.4232 7.91459 13.0303 --23.5092 7.90253 13.441 --22.9538 7.01711 13.4548 --22.5872 7.50755 12.74 --22.2369 6.61735 12.8477 --22.0503 6.73493 11.8281 --21.1634 6.85252 12.1497 --20.7454 7.38964 12.8935 --21.2391 7.74877 13.665 --20.7657 8.39357 14.2468 --20.1741 9.05597 13.7239 --19.2922 8.84092 13.4098 --18.2613 8.61245 13.4545 --17.3313 8.55324 13.5982 --16.6771 8.09225 14.1734 --16.8749 7.73011 15.0722 --16.5035 8.40804 15.7052 --17.056 7.85696 16.3241 --17.6971 7.29309 15.6975 --17.7149 6.31407 16.0366 --16.7403 6.38689 15.7 --15.9321 6.98927 15.6124 --16.0061 7.2112 16.6014 --15.8823 8.17923 16.8116 --15.4259 8.92929 17.3787 --14.8292 8.17444 17.7032 --14.2908 8.94322 17.4345 --14.6731 9.68795 18.0248 --15.5522 10.0785 17.6068 --15.6188 10.6859 18.4356 --16.6778 10.5182 18.1317 --17.4791 10.0612 17.7321 --17.8909 10.0258 16.8248 --17.921 8.96961 16.7033 --18.555 8.81343 17.3734 --19.2952 8.17621 17.3342 --19.7527 8.20408 16.4947 --20.3705 7.45076 16.1219 --21.2392 7.09885 15.9159 --21.7878 6.86279 15.1013 --21.2726 6.03072 14.8494 --20.919 5.1416 14.4963 --20.5809 4.2791 14.1208 --19.6913 4.65939 13.9702 --19.9715 5.59716 13.9264 --19.9639 6.43817 13.368 --19.2771 6.75974 13.9822 --18.9022 7.18996 13.1897 --19.5178 6.95863 12.452 --19.8683 7.78218 11.9343 --19.8172 8.63613 11.4069 --20.1734 9.56271 11.4286 --19.5866 10.4284 11.5639 --18.8471 10.3077 10.854 --19.6518 10.3152 10.3084 --20.2489 11.0885 9.95757 --19.8349 11.1896 9.1057 --19.648 11.9471 8.55018 --18.784 11.6062 8.86745 --18.3999 12.4673 8.40962 --18.4576 13.2196 8.9674 --17.482 13.2973 9.19661 --17.3843 12.3167 9.09221 --17.0247 12.2152 8.23006 --16.5096 12.9649 8.39694 --16.0057 13.0896 9.24742 --15.47 13.386 8.45323 --14.5254 13.2475 8.13213 --14.5648 12.2852 7.97273 --14.248 11.3098 8.32196 --14.136 10.5755 9.05648 --13.5737 10.3379 8.28268 --13.4713 10.507 7.31698 --12.5268 11.0092 7.42202 --12.8953 11.1881 6.46385 --13.8749 11.0223 6.13864 --14.156 11.5154 6.87835 --15.087 11.7657 6.87356 --16.0105 11.4358 6.56211 --16.887 11.166 6.2063 --17.7985 11.4229 5.8213 --18.6831 11.1254 5.36312 --18.7592 12.0543 5.62443 --19.2681 12.7588 5.11956 --19.8938 11.9562 5.15318 --19.9173 12.4085 6.09814 --20.735 11.8197 6.16165 --20.9851 11.0521 5.59494 --21.605 11.6003 6.01024 --22.1693 11.3284 6.80579 --21.9585 12.1164 7.27986 --21.8408 12.9514 7.87306 --21.4309 13.6178 8.55351 --22.2791 14.1324 8.41686 --22.9403 14.095 7.61227 --23.0426 13.4 6.9402 --23.8973 13.3357 7.43953 --23.6753 13.1139 8.36916 --24.5475 13.5451 8.42096 --24.2539 14.3101 8.93708 --23.5541 14.6482 8.27878 --23.4007 15.3319 7.53493 --23.3954 15.6122 8.4527 --22.739 15.3695 9.11169 --21.8491 15.5739 8.60609 --22.0091 15.272 7.63976 --21.585 16.0737 7.29546 --20.7148 16.5114 7.05836 --19.9115 16.9825 7.38713 --19.2248 17.1676 8.00019 --18.6335 16.3387 8.01078 --19.5078 16.3171 8.63004 --19.0149 16.9145 9.22063 --18.1045 17.3256 9.20764 --17.7458 17.2574 8.23598 --17.3275 16.4184 7.80737 --17.9038 16.6816 7.02377 --16.8832 16.6372 6.79607 --16.2193 16.0582 7.018 --15.6133 15.7253 7.79258 --15.6229 15.1301 8.6298 --15.0039 14.7373 9.31337 --14.0242 14.3474 9.4133 --13.6635 13.4528 9.65456 --12.9142 14.0499 9.30707 --12.6699 14.0819 10.3109 --13.1564 14.062 11.1319 --13.45 14.0443 12.1246 --12.9146 14.81 12.5125 --12.7008 13.8253 12.7662 --12.1545 14.2783 13.5278 --11.2733 14.1245 13.2201 --10.5426 14.812 13.0884 --11.1482 15.245 13.7764 --11.0641 15.9947 14.4443 --10.4815 16.8227 14.3761 --9.98879 17.0668 13.5391 --9.05994 17.3959 13.6144 --8.19289 17.4039 13.181 --7.65756 17.2894 12.3649 --7.16487 16.5748 12.9074 --6.98068 15.603 13.1991 --7.67139 15.5444 13.8697 --8.28259 16.1781 13.3888 --8.33855 15.4953 12.7495 --8.89007 14.7235 13.0004 --9.60722 14.8262 13.6606 --8.77268 14.8758 14.1918 --8.03127 14.1437 14.0803 --7.20942 13.5155 13.8929 --6.2819 13.9041 13.8605 --6.83052 14.1727 14.6781 --5.92842 14.657 14.598 --5.77372 13.6693 14.7089 --5.75952 12.8729 14.0547 --5.58857 12.9468 13.0404 --5.10265 12.0979 12.9197 --5.88789 11.8027 12.3595 --5.92109 12.7766 12.1148 --6.57022 13.4384 12.2217 --6.97838 14.2192 11.7786 --7.95746 14.2366 11.6211 --8.626 14.7911 11.1321 --8.96517 15.0432 10.2731 --8.57396 15.5019 9.44626 --7.96744 16.0681 8.78005 --8.20721 17.0102 9.00009 --7.42603 17.6826 8.87803 --6.74053 16.9046 8.90941 --6.14497 16.2155 9.00159 --6.85879 16.1485 9.75054 --7.55159 16.822 10.003 --8.31841 16.9826 10.6294 --9.12416 16.3801 10.2891 --10.0102 16.0504 10.0585 --9.93582 15.6495 10.968 --10.8388 15.4002 11.4115 --11.4594 16.1693 11.5813 --11.2778 15.574 12.3644 --12.1019 16.1606 12.5878 --12.6767 16.6684 11.9149 --13.5802 16.9518 11.4864 --14.0161 16.8458 10.6048 --13.6635 16.4451 9.75534 --14.077 16.6095 8.9101 --14.7558 16.9514 9.4831 --15.0319 17.4544 10.28 --15.9202 17.087 10.5756 --15.4991 16.2211 10.3806 --15.2889 16.548 11.2732 --15.194 16.4643 12.3621 --15.6553 15.9154 13.0805 --15.2944 16.243 13.8931 --14.4844 16.2308 13.39 --14.0201 16.9981 14.0054 --13.6357 17.8312 13.7303 --12.9477 18.5798 13.6604 --13.8287 18.8912 14.1531 --14.3676 18.6614 14.9535 --13.7809 18.5327 15.7608 --13.5159 19.4704 15.5759 --13.4606 20.2137 16.1982 --13.4157 21.049 16.6962 --12.4002 20.8872 16.5409 --12.0948 20.7366 15.4981 --12.7483 20.8652 14.7679 --12.2798 20.1365 14.344 --12.2062 19.2142 14.7405 --11.3736 19.4835 15.1831 --10.4242 19.4571 15.5601 --11.0002 18.6398 15.4126 --10.4488 18.0537 15.8184 --10.1777 17.0319 15.7714 --10.6429 16.1411 15.8823 --10.5366 15.1479 15.9519 --10.8437 14.6083 16.7023 --9.90431 14.7944 17.078 --9.85153 13.9508 17.5722 --9.56544 12.9779 17.7015 --10.3984 12.7535 17.2475 --10.4571 13.4697 16.5361 --9.52556 13.4076 16.6856 --9.26236 14.2916 16.1494 --9.37813 15.2612 16.3747 --8.38562 15.4282 16.711 --8.48184 15.6856 17.6591 --9.04587 16.5333 17.8117 --8.72542 17.4947 17.5006 --9.13356 17.9715 16.7171 --8.40605 18.5871 16.3313 --7.66544 18.4304 15.6566 --7.12335 18.4769 16.4799 --6.29528 18.4865 15.9011 --5.39158 18.6192 16.3981 --4.58314 18.2498 15.9979 --3.71007 17.7153 15.9009 --3.46745 17.7477 14.898 --4.28655 17.0509 14.6446 --3.99694 16.1035 14.5151 --4.31983 15.8808 15.4774 --3.49901 15.3249 15.5872 --2.95548 14.7453 16.1881 --2.85346 13.981 15.5902 --2.98141 13.2149 15.0277 --2.8911 12.3545 14.5577 --3.44351 13.0338 13.9651 --2.9431 13.0783 13.076 --2.55568 13.7207 12.4316 --3.45137 14.125 12.6074 --4.22841 14.3716 13.1864 --5.1837 14.7054 13.0432 --5.2242 15.7048 12.9008 --5.84823 15.3585 12.2435 --6.24252 15.3934 11.2625 --5.23606 15.3105 11.2369 --4.94791 16.1198 11.7909 --4.06508 15.9562 11.3657 --3.29488 16.0104 10.73 --2.79668 16.7057 11.3276 --1.90597 16.2979 11.074 --1.17183 16.9147 11.2801 --0.528299 16.6144 10.6304 -0.386695 16.8347 10.5259 -1.24483 16.7373 11.1079 -0.807577 15.824 11.2417 -1.00112 15.0994 10.5336 -0.827965 14.2257 10.9292 -1.04077 14.2725 11.8933 -0.82922 14.3329 12.8334 -0.265262 13.7264 13.4105 --0.145116 14.4998 13.8882 -0.234522 15.2684 13.3393 -0.838451 15.9264 12.999 -1.61164 16.198 13.5262 -2.58748 16.3696 13.8902 -2.53291 16.9452 14.7124 -1.91124 16.1443 14.8088 -2.48864 15.6801 15.4017 -2.85488 15.0965 16.1046 -3.19848 15.4336 16.9883 -3.37567 15.7194 17.9336 -3.68576 15.6472 18.9038 -3.73133 16.4755 19.5336 -2.97927 16.6775 18.8444 -2.3151 16.0307 19.2025 -1.42982 15.4404 18.99 -0.686562 14.7958 19.1064 -0.185258 14.1025 18.4768 --0.02865873 13.7737 17.5867 -0.549877 13.2132 17.0376 -0.35408 12.9203 16.0825 -1.23961 12.8438 16.4375 -2.22795 12.5609 16.3193 -2.8305 12.452 15.6038 -3.05241 12.2764 14.6807 -2.75195 12.9566 14.021 -3.66967 13.1078 13.6776 -4.23362 12.4455 13.3202 -5.19663 12.2563 13.0821 -4.69977 11.3401 13.1315 -5.5189 10.774 13.3025 -6.45332 10.6969 12.8958 -7.04664 10.6529 13.6536 -6.65558 11.5059 14.0257 -6.69998 12.1839 13.3709 -6.71824 13.0966 13.7324 -7.05121 14.088 13.582 -7.86337 13.6618 13.9823 -7.6852 14.3234 14.7008 -8.23142 14.8411 14.1352 -7.68516 15.5874 14.4377 -6.99505 15.7995 15.1716 -6.60596 16.4343 15.7577 -7.01105 17.0814 16.3325 -6.27136 17.6878 16.7447 -6.20135 17.8799 15.7463 -5.31077 17.447 15.6763 -4.94453 17.4954 14.7145 -4.97427 18.378 15.2491 -4.73987 18.0723 16.1844 -3.77326 17.6909 16.0876 -2.7631 17.3667 15.8566 -3.26067 17.0428 16.7168 -2.41126 16.4844 16.4742 -1.43 16.5098 16.6895 -0.726538 16.1897 17.3227 -0.338607 16.2627 16.3811 --0.340568 16.7954 15.871 --0.07459183 17.5418 16.475 --0.59678 17.3296 17.299 --0.50361 17.9657 18.0093 --1.11964 17.7331 18.7979 --1.84589 17.0462 18.8015 --2.50168 17.2567 19.4967 --3.23881 16.8432 19.0173 --3.77709 16.0569 18.7703 --3.64453 16.1423 17.7281 --3.90108 16.2293 16.7888 --4.85859 16.2068 16.6398 --4.32727 15.3166 16.5973 --4.54688 15.2931 17.6156 --4.30761 14.4432 17.0892 --4.89151 13.9237 16.3779 --4.85531 13.0398 16.8944 --4.59658 12.1778 17.3483 --4.57442 11.3451 17.9624 --4.35027 11.9708 18.7095 --4.86944 12.6624 19.2308 --5.70099 13.0731 19.5085 --5.59782 12.6426 20.3648 --4.60837 12.6136 20.685 --3.85789 12.7689 21.3312 --2.93737 12.6661 21.1216 --2.81741 13.2868 20.3856 --3.10154 14.1308 20.8294 --3.87658 14.3672 20.1952 --3.18628 15.0192 20.0057 --3.05176 15.8248 19.4832 --2.35921 15.6286 18.9129 --2.13738 15.2307 18.0519 --1.20429 14.9701 18.3182 --1.55634 14.7108 19.1984 --0.805312 14.3251 19.6892 --1.14344 15.2517 20.0725 --0.119287 15.5422 19.9042 --0.36607 16.3919 19.4238 -0.218311 17.2113 19.5215 -0.346517 17.6086 18.5822 -0.762423 18.5307 18.3856 -1.00527 18.7467 19.3784 -1.69244 18.815 20.0727 -1.61412 18.082 20.702 -1.07048 17.2656 20.4804 -0.824042 16.9264 21.4494 -0.08582117 16.3527 21.3355 --0.688262 16.5827 20.7341 --0.780652 17.3891 20.1664 --1.4795 17.9024 20.6411 --2.27095 18.1667 20.0808 --2.72659 17.764 20.9109 --3.66608 17.4102 21.1872 --3.80204 16.4528 20.8775 --4.66378 16.0681 20.5835 --4.8135 17.0747 20.4427 --5.13339 16.9208 21.3677 --6.11843 16.622 21.2725 --6.94947 16.0064 21.2379 --7.51166 16.0827 22.0957 --8.35459 16.5282 21.7075 --8.50244 15.5476 21.901 --8.46655 14.6384 21.4204 --7.86248 15.1912 20.8568 --7.90182 15.0691 19.8211 --8.37037 14.2333 19.4651 --8.29704 13.4427 20.0026 --7.43897 13.4211 20.6086 --8.23265 13.6654 21.1192 --7.31675 13.7893 21.5215 --7.25485 14.7595 21.762 --6.79238 14.1726 22.5461 --7.23238 14.0376 23.4248 --7.24069 14.8912 23.9504 --6.54127 14.5151 24.5538 --5.88258 15.2255 24.7757 --4.94877 15.2131 24.4247 --5.37139 15.5978 23.5777 --5.37452 16.1942 24.3427 --5.51242 16.6954 25.2287 --5.04655 17.2975 24.5667 --5.14016 18.1517 24.2719 --5.81691 18.6789 23.7819 --6.73069 19.2107 24.0555 --7.41599 19.26 24.7329 --7.87022 19.1669 25.5419 --8.27463 19.823 26.1166 --8.30631 20.8405 26.111 --9.31349 20.6029 25.8025 --10.2905 20.4134 25.7888 --10.2037 19.8813 24.9397 --9.87627 18.8644 24.9883 --9.67419 18.7185 24.0558 --10.2779 17.914 23.837 --9.86146 17.5132 23.019 --10.0957 16.5405 23.0317 --10.7712 15.8827 23.2531 --10.1436 15.5172 23.9845 --10.2324 14.558 24.1485 --9.58726 14.5299 24.9397 --9.37194 14.6121 25.9783 --9.62032 14.2507 26.8247 --10.3952 13.6669 27.1437 --10.6463 12.8703 27.763 --11.2845 12.2594 27.375 --10.5351 11.6409 27.4895 --10.017 10.9889 26.9377 --10.5975 10.529 27.5968 --11.2831 9.7591 27.4231 --10.7157 9.15571 26.942 --10.0847 8.38955 27.0552 --9.73312 8.43277 26.0879 --10.2059 8.28163 25.2074 --10.6597 7.67908 25.7945 --9.9097 7.13266 26.0911 --10.0345 6.9663 27.0687 --9.03112 6.88526 27.2665 --8.82971 7.3601 26.4405 --8.12374 7.46326 25.7888 --8.89146 7.64394 25.1789 --9.12288 8.2631 24.4524 --8.59247 9.01232 24.0349 --7.65658 8.77161 24.1142 --7.4076 7.89838 23.7247 --8.27022 7.81844 23.2961 --8.48534 7.44544 24.1641 --9.35665 7.68762 23.5703 --10.1939 7.11957 23.7268 --9.50617 6.48509 23.8388 --10.1321 5.93411 24.422 --10.9152 5.5422 23.812 --11.3791 5.83057 24.6021 --11.5888 4.86936 24.4333 --11.3926 4.98143 25.4291 --11.1943 4.63544 26.3195 --11.5296 4.94264 27.2556 --10.6465 4.71999 27.7355 --9.64945 4.72284 27.8732 --9.58739 5.74216 27.6969 --9.15043 6.22818 28.4825 --9.91748 6.74908 28.3092 --9.25988 7.33337 28.6391 --8.45 7.50959 29.2634 --8.26468 7.00572 30.022 --8.58737 6.11286 29.7657 --7.90935 5.37691 29.6679 --7.92276 4.45147 29.3318 --8.41873 5.1656 28.7733 --8.27556 5.52567 27.8693 --7.35548 5.90001 28.1699 --6.56946 6.50166 28.1443 --6.30949 6.86527 27.2232 --5.73822 7.62067 26.8621 --6.10448 8.53336 26.8803 --6.49722 9.3667 27.1806 --7.40786 9.72059 26.9601 --7.45054 8.81854 27.3262 --7.94959 9.5869 27.7374 --8.47139 10.365 27.7188 --8.90216 10.6466 26.8866 --9.2844 10.3427 26.0088 --8.78512 10.6915 25.252 --9.11905 11.4863 25.8133 --8.46718 12.1411 26.1402 --7.88891 12.2382 26.9795 --7.89813 12.7563 27.8246 --7.68476 12.3442 28.7757 --8.14219 12.9307 29.4364 --7.44078 13.4392 28.9339 --6.47496 13.2427 28.7759 --6.36921 14.1393 28.2426 --6.95787 14.8775 28.5838 --6.82252 15.0671 27.5782 --7.21055 14.3391 27.1057 --7.07835 14.8096 26.2124 --7.38949 14.3575 25.4073 --7.78507 13.502 24.9861 --7.21225 12.7466 25.0678 --7.85074 12.5767 24.2857 --7.67553 12.6739 23.3704 --8.69544 12.8511 23.3331 --9.29841 13.1462 22.5553 --9.32475 14.0062 22.0615 --10.1832 13.6839 22.5201 --10.775 12.853 22.5391 --11.7399 13.0367 22.7952 --11.0081 13.4303 23.4196 --11.752 13.7055 24.0221 --11.877 14.3786 23.3001 --11.8261 14.7629 22.3423 --11.0113 14.3669 21.907 --11.1206 13.5911 21.3335 --10.9593 14.0013 20.4239 --11.749 14.5106 20.1334 --11.5972 15.5032 19.9772 --10.8026 16.04 20.3984 --10.4304 16.7902 21.0268 --9.62272 17.3794 21.2207 --9.08679 18.1847 21.4167 --8.71931 19.037 21.6905 --9.15964 19.9298 21.7145 --9.22379 19.8998 20.69 --9.58439 20.5615 19.9389 --10.4929 20.1667 19.8993 --11.3644 20.656 19.6432 --10.7333 20.9026 18.8673 --10.8593 20.4903 17.9141 --11.3916 19.7509 17.4479 --10.5613 19.2566 17.6988 --10.7844 19.106 18.7282 --10.4148 18.2184 18.3312 --10.8064 17.273 18.4647 --11.4186 16.5512 18.6024 --12.0162 15.9261 18.0243 --12.5256 15.2488 18.5891 --13.4478 15.472 19.0047 --14.1135 15.2872 18.1791 --15.0066 15.1557 17.7208 --14.7781 14.1801 17.6872 --15.2625 13.3551 17.5449 --14.8851 12.8353 16.8242 --13.9499 12.362 16.9257 --13.5383 13.0428 16.3611 --13.6088 12.7353 15.4402 --12.8933 12.8591 14.727 --12.4887 12.3143 15.5195 --11.6162 12.3067 15.1164 --11.1751 12.6006 15.9511 --11.4776 12.4802 16.8523 --12.4121 12.3243 16.7223 --12.7809 12.7162 17.4788 --12.7912 13.5059 16.8618 --12.1356 13.7076 17.5817 --12.7888 14.4745 17.3984 --13.6732 14.6349 16.873 --13.179 14.8563 16.06 --12.6793 15.6412 15.6744 --12.2449 14.8953 15.0648 --12.3185 13.9296 15.1516 --13.2074 14.1845 14.7177 --14.2425 14.1984 14.9103 --14.5828 14.8819 15.5581 --14.316 15.8535 15.2641 --15.1631 16.4316 15.0817 --16.0766 16.3278 15.3044 --16.6604 15.5164 15.4091 --17.3376 14.8604 14.9808 --18.1667 14.475 14.5652 --19.0187 14.7234 14.9343 --19.583 14.1536 15.5205 --19.8463 13.4387 16.0107 --18.9629 12.8297 16.1806 --19.1386 11.8046 16.1918 --18.2131 11.5093 15.9648 --17.7369 12.2524 15.5134 --16.7936 11.9571 15.5616 --16.3299 12.7826 15.2521 --15.7132 13.5462 15.5829 --16.5108 13.3054 16.1483 --15.6732 13.6171 16.6448 --16.3137 14.3486 16.6398 --15.8638 15.2298 16.6701 --15.6635 16.2157 16.6935 --15.3727 17.0416 16.2747 --15.0865 17.5259 15.4751 --15.7871 18.2198 15.3505 --15.3271 19.1155 15.3146 --16.2434 19.2611 14.9797 --16.7097 18.9534 15.7695 --17.5659 18.5002 15.8649 --17.5395 19.487 15.7356 --17.6871 20.1054 16.5296 --17.6724 19.2189 16.9308 --17.5602 18.4719 17.5933 --17.7957 18.4445 18.5929 --18.305 17.6112 18.6374 --18.1872 16.673 18.8222 --18.2193 16.4391 17.8813 --18.9028 17.16 17.8339 --19.2283 16.7168 16.9826 --18.9506 15.9568 16.4447 --18.5746 15.1322 16.2332 --18.8276 14.8532 17.1804 --18.7575 15.0307 18.1254 --17.8326 15.14 18.3704 --16.9473 14.6204 18.1047 --16.2059 14.884 18.6507 --16.2432 14.5058 19.5919 --15.6099 13.9464 18.9756 --14.6 13.8912 18.9512 --13.9923 13.0595 18.8172 --13.5292 13.425 19.5613 --13.993 13.1978 20.3636 --14.6867 12.6162 20.7416 --15.6073 12.3189 20.9675 --15.0435 11.5698 21.0191 --15.9571 11.3637 21.1133 --15.4662 10.5029 21.4542 --15.9484 10.3951 20.5226 --16.3642 10.0661 21.358 --16.1419 10.185 22.3113 --16.0294 11.1358 22.6692 --16.9598 10.8475 22.5855 --16.6693 11.3827 23.3619 --16.4477 10.7754 24.1139 --17.1124 10.8549 24.7868 --17.7863 11.1782 24.0938 --18.7602 10.816 23.9367 --18.5658 10.0266 23.3521 --19.1886 9.47953 23.9322 --19.8598 10.1438 23.6414 --19.5933 10.6886 22.8562 --19.6146 10.1273 22.0806 --18.706 10.3396 21.7782 --18.6018 10.0445 20.8997 --18.9033 9.17041 20.6803 --18.1376 8.5393 20.4996 --18.9054 8.00844 20.1879 --18.1587 7.74695 19.532 --17.1859 7.75635 19.8588 --17.1805 7.76995 18.8747 --17.1921 7.58457 17.9073 --16.9178 8.50808 18.1169 --17.1231 9.06721 18.8469 --18.0986 9.21289 18.5359 --18.7347 9.6992 18.0076 --19.1564 10.2727 18.8313 --18.7465 10.9604 18.2588 --18.8217 11.7192 18.9407 --18.8928 11.5145 19.9152 --18.4903 12.2012 20.4674 --17.6254 12.7732 20.6308 --17.4326 13.5587 20.1046 --16.4533 13.6925 20.2607 --16.4676 13.3188 21.1241 --16.5107 13.8741 21.9462 --15.6627 14.4111 21.752 --14.8775 13.7723 21.4931 --14.2863 14.3221 20.7981 --13.3127 14.178 20.7393 --13.3767 15.1493 20.3617 --12.5997 15.7726 20.2586 --12.155 16.693 20.3165 --11.8306 17.6467 20.4318 --11.8732 18.5882 20.6413 --12.7358 18.2127 20.7232 --13.1773 17.3858 20.2496 --13.9549 17.0154 19.7743 --13.8654 17.8525 19.2735 --14.0577 17.6219 18.3307 --13.7845 17.4361 17.3413 --14.3983 18.2368 17.258 --15.1951 18.3822 16.6477 --16.0136 17.9061 16.7761 --16.6729 17.2911 16.4149 --17.5746 17.208 15.93 --18.4328 17.4644 15.4581 --18.3357 16.7684 14.7144 --18.045 17.6165 14.1574 --18.1341 18.3125 13.4303 --18.3734 17.6653 12.6935 --17.6663 17.8491 11.9878 --16.8991 17.2766 11.6611 --17.4872 16.7457 11.0615 --17.1805 17.0327 10.1114 --17.7324 17.8299 10.3488 --18.6746 18.0004 10.3405 --19.0055 18.5259 9.58436 --18.5974 19.4175 9.55676 --18.7359 20.4072 9.37613 --19.0353 21.2985 9.78009 --18.3791 21.2753 10.5014 --18.5936 22.0402 11.1632 --18.917 22.9438 11.4671 --18.1151 22.4043 11.9458 --17.6567 22.4105 12.7858 --17.1338 23.2648 12.6985 --16.8677 23.311 13.6922 --16.3439 22.8639 14.5396 --16.171 21.8763 14.4748 --16.2591 22.3087 13.5273 --15.632 22.5935 12.8258 --15.4894 23.4592 13.1395 --15.3173 22.6868 13.778 --14.7481 22.7939 14.5766 --14.9006 22.827 15.5538 --14.8145 23.835 15.3272 --14.0736 24.1743 15.953 --13.9518 25.1392 15.7091 --13.2104 25.7307 16.1456 --12.4487 26.1901 16.4891 --11.9071 25.5218 16.0092 --11.4205 25.4112 16.9006 --11.9475 25.8285 17.6469 --11.277 26.5033 17.9087 --10.7053 27.3219 17.8562 --9.76829 27.2794 18.1556 --10.3519 26.9594 18.9083 --9.94576 26.261 18.4027 --9.38996 25.6628 19.0171 --9.28986 24.8435 19.6535 --8.55894 24.1343 19.5846 --8.27845 23.5274 20.2925 --9.25769 23.3377 20.5657 --10.202 23.2442 21.0384 --11.1574 23.3491 20.7525 --12.1588 23.3874 20.9074 --12.4513 22.6004 21.3801 --12.9049 22.4265 20.5409 --13.6599 22.6359 19.959 --13.9145 23.0959 20.8372 --14.7721 22.6526 20.8068 --14.9544 22.2173 19.9097 --14.7328 22.6622 19.0809 --14.9607 23.3032 18.2774 --14.5427 22.6814 17.6736 --15.4136 22.7159 17.2668 --16.4153 22.7397 17.1208 --16.5893 22.4149 18.1155 --15.9289 22.7518 18.7312 --15.9244 21.7882 18.958 --15.5509 21.1278 18.217 --14.7189 20.9664 17.5766 --14.6613 21.0822 18.5472 --15.0285 20.2393 19.0311 --15.3518 19.3254 18.6501 --15.9325 18.7599 19.2964 --15.7713 18.2651 18.4171 --15.6912 17.6564 19.1452 --15.2923 16.7898 19.2253 --15.4367 16.6545 20.151 --15.9839 15.9609 20.6077 --16.6227 16.7121 20.7775 --17.4859 17.1689 20.5891 --18.4602 16.743 20.7645 --18.3479 16.8156 21.7094 --19.0509 17.5038 21.5016 --19.7257 16.977 22.1125 --19.7439 16.8085 23.1147 --20.6924 16.5805 23.3813 --21.4412 16.4257 22.8399 --20.7082 15.7547 22.641 --20.6844 14.829 22.283 --19.9474 14.961 22.9103 --19.7388 14.0187 22.9859 --19.8466 13.1608 22.4646 --19.4046 13.1681 23.4718 --19.1536 13.9338 23.962 --18.5485 13.2238 24.0471 --18.0648 13.8546 23.4377 --17.5799 14.5686 22.9081 --17.6619 14.8168 23.8613 --18.2578 15.4619 24.2781 --17.9582 16.4469 24.109 --17.6755 16.9236 24.8957 --18.5215 16.9373 25.4714 --19.4183 17.338 25.1469 --18.8808 17.9821 25.637 --18.6362 18.6545 24.9821 --19.5073 18.3459 24.7167 --20.1164 18.8315 23.9816 --19.4923 18.3585 23.3881 --18.8849 17.6557 22.9788 --18.2202 17.8708 22.2271 --17.5589 17.1464 22.1975 --17.2932 17.5585 23.0651 --16.5432 17.7389 22.3837 --15.7144 17.9381 22.9173 --16.3513 17.6815 23.6964 --16.0213 16.7027 23.7297 --15.2124 16.1975 23.5581 --15.2011 15.7188 22.7401 --14.8047 14.8412 22.9806 --14.1778 14.1342 23.2934 --13.1686 14.0071 23.3134 --12.6884 13.2599 23.8103 --13.2402 13.1828 24.7196 --12.9157 12.7744 25.5448 --12.1142 12.5019 26.0817 --12.4625 11.8811 26.7922 --13.317 12.4758 26.6899 --13.7725 11.7677 27.2093 --13.4431 11.0788 26.6688 --13.0654 10.2098 26.3977 --12.7548 10.4749 25.5205 --12.8074 11.4701 25.6319 --13.1337 11.6686 24.729 --12.5095 11.0255 24.1895 --11.5039 10.9275 24.3846 --10.7034 11.2197 24.9484 --10.4626 10.3553 25.4186 --9.9755 10.3003 24.5521 --9.91432 9.29653 24.4089 --10.857 8.89677 24.5524 --11.3036 9.26059 23.7477 --11.8072 9.51852 22.9215 --11.7967 8.56454 23.2307 --11.3209 7.79167 22.9254 --10.7523 7.40492 22.248 --11.5007 6.99869 21.7899 --12.0769 7.31457 20.9871 --11.5715 7.9607 20.44 --11.4073 8.98442 20.5984 --11.3918 9.94881 20.897 --12.2319 10.4451 21.1892 --13.0199 11.055 20.982 --13.3564 11.2534 19.9807 --13.7865 10.5222 19.5117 --13.4502 10.5107 18.5976 --13.043 10.4438 17.749 --12.2273 10.0108 17.4723 --12.5577 9.08826 17.5507 --11.6459 8.66923 17.4206 --11.6707 9.36542 18.1345 --11.117 10.0741 18.4398 --10.8395 9.95574 19.3871 --9.90197 9.49041 19.2377 --9.11125 9.28621 19.9098 --8.4818 9.57175 19.2234 --8.42459 10.3954 18.6877 --8.57474 11.3183 19.1904 --8.74988 12.2759 19.056 --9.40394 12.3205 19.7482 --10.4485 12.3756 19.5622 --10.7964 12.7804 20.4525 --10.5762 12.0403 21.0676 --10.3543 11.1889 20.529 --9.38529 11.3239 20.5157 --8.46428 10.9455 20.5807 --7.50961 11.1828 20.2997 --6.83598 11.6451 20.7898 --6.79848 12.1087 19.9114 --7.01947 12.3553 18.8988 --6.57618 12.6541 18.0601 --6.68889 11.9181 17.3753 --6.43095 12.5005 16.6678 --6.09319 11.6329 16.3833 --5.70758 11.1032 15.6192 --5.4642 10.1379 15.5568 --5.73957 10.029 14.6754 --5.83837 10.6101 13.8236 --6.0324 9.76151 13.3437 --6.5066 8.92616 13.7816 --6.12758 8.49811 12.9124 --5.58692 7.70963 12.5082 --5.65621 7.29758 13.4577 --6.23639 6.82122 12.8195 --6.52923 6.18239 13.4826 --7.12281 6.47546 14.2025 --7.51973 6.02518 13.4423 --7.62218 5.09288 13.2347 --7.0392 4.28759 13.3086 --6.41266 3.61001 12.9435 --6.82261 4.09686 12.1687 --7.80549 4.20824 11.9885 --8.30621 3.41747 12.1095 --9.2627 3.54989 12.316 --10.023 4.08509 12.4124 --9.72938 3.90804 13.3742 --10.0912 2.96597 13.2832 --9.15341 2.98966 13.5886 --8.59627 2.24224 13.5587 --7.60002 2.23444 13.4752 --6.63667 2.17544 13.41 --6.98481 1.4074 13.9763 --6.9083 0.5065679 13.4237 --6.9112 0.9622379 12.596 --7.53448 0.7725789 11.9144 --7.60953 1.6602 11.4576 --8.36788 1.93418 12.1355 --9.34165 1.94978 12.4718 --10.1182 1.22617 12.4151 --9.66928 0.3470699 12.4145 --10.0608 -0.3770331 13.0348 --10.8053 0.04534363 13.5136 --10.9185 -0.2201981 14.4826 --10.0884 -0.8247281 14.357 --9.89581 -1.72135 13.9119 --10.3052 -2.20956 14.6204 --9.43827 -1.7697 14.6702 --9.29361 -2.75503 14.7466 --8.7679 -2.93523 13.9322 --8.77967 -1.97943 13.6263 --8.00721 -1.71124 14.2108 --7.20527 -2.39233 14.3776 --6.28708 -2.46018 14.7517 --5.50978 -2.99763 15.0035 --4.87456 -3.32088 15.7476 --5.09218 -2.82564 16.6017 --5.67044 -3.31431 17.1573 --4.84077 -3.5213 17.587 --4.12491 -2.92833 17.0893 --3.70147 -2.38648 17.8064 --4.15076 -2.14764 18.6848 --5.00106 -2.15323 19.223 --5.76624 -1.47259 19.4341 --6.11242 -1.90146 18.5689 --6.56273 -2.51765 19.1764 --7.39541 -3.01351 19.5393 --8.09007 -2.91378 20.1831 --8.2729 -3.61092 20.8907 --8.15377 -4.62146 20.8853 --7.568 -4.93991 21.6478 --6.63677 -4.55956 21.5797 --5.85004 -3.95808 21.6858 --6.18667 -3.33517 20.9813 --6.18737 -3.78658 20.091 --5.53664 -3.81778 19.2804 --4.74382 -3.39137 19.5492 --4.48988 -4.11556 20.1403 --3.96259 -3.8037 20.977 --4.41188 -4.54418 21.4637 --4.04224 -5.35216 21.9567 --4.40963 -5.44066 22.9089 --5.38588 -5.64926 23.2517 --6.13691 -6.27672 23.4865 --5.57736 -7.13338 23.6287 --5.26086 -7.74733 24.3534 --4.76193 -8.5053 23.9714 --5.01191 -9.00159 23.1045 --5.48674 -9.15889 23.9406 --5.71304 -10.015 24.4442 --5.4502 -11.0022 24.3822 --6.33849 -11.3386 23.9728 --7.02374 -10.8667 23.4476 --7.53232 -11.2014 24.1847 --7.49145 -10.6107 25.0168 --6.9053 -11.4621 25.2611 --6.38879 -12.1357 25.8535 --6.36445 -11.198 26.0922 --5.92291 -10.3555 25.8464 --5.17424 -10.0078 26.3332 --4.17552 -10.1896 26.3951 --4.27346 -11.1812 26.4777 --4.42498 -11.7999 27.2648 --4.90142 -10.9772 27.4722 --5.30733 -11.2148 28.3398 --6.20028 -10.7248 28.3176 --6.33272 -10.5286 29.3213 --6.43742 -9.55612 29.1571 --7.29997 -9.20025 29.2828 --7.58897 -9.9788 29.8861 --6.93379 -10.0995 30.58 --6.14338 -9.92119 31.1486 --6.1572 -10.7217 31.7428 --5.82427 -11.5901 31.4013 --5.30131 -11.6555 30.5361 --4.93664 -10.7189 30.6573 --4.19201 -11.3324 30.9709 --3.68283 -10.5157 31.2255 --3.73708 -9.71466 30.5821 --4.44 -9.83453 31.3634 --3.94838 -9.294 32.0201 --3.18098 -9.11628 31.345 --2.39008 -8.55957 31.2029 --2.05082 -8.53588 32.1061 --2.26029 -8.27083 33.0851 --2.07005 -7.81418 33.9578 --2.96949 -8.29667 34.1874 --2.87032 -9.29739 34.5377 --3.18066 -8.5738 35.1983 --3.65129 -7.86996 35.7071 --4.32729 -7.48876 35.096 --5.23578 -7.74284 34.741 --5.35578 -6.726 34.8471 --6.05153 -6.76102 35.5926 --6.54671 -5.89182 35.2567 --6.68215 -5.98972 34.2487 --6.52886 -5.29829 33.5225 --6.88663 -4.53885 33.0493 --7.16786 -5.23523 32.4089 --8.06323 -5.48035 31.9662 --8.29513 -6.48819 31.8019 --8.82276 -6.89359 31.0891 --9.27165 -6.00209 30.9584 --9.80357 -5.40461 31.6331 --10.405 -5.39372 32.4776 --11.415 -5.11379 32.3357 --11.1509 -5.96425 32.7861 --11.5918 -6.63834 33.4712 --12.4635 -6.42018 33.8848 --13.1562 -6.45987 33.2074 --14.0476 -6.77484 32.8405 --14.3378 -7.0149 31.9364 --14.5929 -6.07239 31.7581 --15.4385 -6.07943 31.1631 --14.6744 -5.57146 30.7134 --15.2822 -4.82025 30.9771 --14.7682 -4.04592 31.1709 --15.084 -3.21782 30.6917 --14.112 -3.10347 30.7817 --13.9216 -3.18426 29.8556 --13.1466 -2.87235 29.3618 --12.5682 -2.92074 28.6379 --12.5167 -2.33895 27.8458 --11.7169 -2.29985 27.2916 --12.0668 -1.42706 27.0851 --11.1609 -1.30288 26.6055 --10.5427 -1.99737 26.7869 --9.74331 -2.47059 27.1014 --9.41825 -3.032 26.2967 --9.80622 -2.55707 25.5282 --9.44122 -1.90508 24.8764 --8.83089 -1.39274 25.4942 --8.6453 -0.8265411 26.2531 --9.56127 -1.1234 26.155 --9.71968 -0.2689041 26.6388 --8.83494 -0.1100241 27.0623 --8.1758 -0.8948181 27.1743 --7.27594 -0.7465051 27.6738 --6.7384 -1.54388 27.2822 --5.96771 -0.9817801 27.0766 --5.40222 -0.5206561 26.3983 --4.97203 -0.09070167 27.2626 --4.24461 0.4979579 26.7936 --3.38887 0.04514773 26.6222 --2.9279 0.9747779 26.6634 --3.2322 1.92719 26.5999 --3.84125 2.3788 27.2713 --3.39326 3.28384 27.4414 --4.11535 3.67397 27.983 --4.75974 4.08214 28.5839 --5.08527 4.21383 27.6826 --5.8542 4.41118 26.9439 --6.01378 3.82445 27.7835 --5.67777 2.99541 27.7152 --5.52844 2.80348 28.68 --5.03618 3.08359 29.472 --4.3058 2.43601 29.6745 --4.42237 1.52481 29.2594 --5.11775 1.03787 28.7661 --5.88508 1.18043 29.402 --6.06451 1.42617 30.3362 --6.70212 1.76528 29.6544 --6.24947 2.67021 29.7726 --6.03974 3.49465 30.1951 --6.7946 4.07921 29.7849 --6.05298 4.8147 29.7259 --5.20269 5.12236 29.349 --5.21677 5.85871 29.9603 --5.41315 6.78781 29.8875 --4.79568 6.81262 29.0268 --3.99514 6.66947 28.3858 --3.03944 6.46079 28.3659 --2.73542 7.34365 27.9838 --1.75812 7.2557 28.2258 --2.25347 7.04342 29.0599 --1.61236 6.25496 28.986 --1.02287 6.91168 29.4939 --0.451451 7.1928 28.7106 -0.365517 7.16305 29.3096 -0.730573 6.38164 29.7813 -0.227381 5.60288 30.2386 -1.17522 5.2819 30.0144 -0.527798 4.85559 29.3264 -1.30285 4.54081 28.7769 -1.77442 5.03089 28.0603 -2.00437 4.99447 27.117 -2.53116 4.7549 26.2939 -3.29996 4.29444 26.6396 -3.29535 3.46968 26.056 -3.30932 3.2663 25.0624 -3.16526 2.49723 24.4967 -3.78679 2.08986 25.2208 -3.4458 1.47527 24.4779 -2.48671 1.31702 24.7223 -1.95008 2.09493 24.3169 -1.35608 2.75267 23.8601 -2.0616 2.64606 23.1265 -2.00713 1.63868 23.3914 -2.00937 1.14744 22.5003 -2.59985 0.6195839 21.9239 -1.80939 0.8462109 21.3958 -1.85162 -0.1277821 21.6161 -1.02254 -0.7200291 21.9197 -0.690945 -0.7312221 22.9215 -0.403874 -0.8673551 23.8584 -0.434681 -1.50882 24.6346 --0.274303 -1.89818 25.2585 --0.639269 -2.74045 25.6398 --0.04237533 -3.49552 25.4272 -0.514925 -4.27574 24.9553 -1.15316 -3.50431 24.9077 -1.60065 -2.75995 25.3418 -1.99883 -2.9098 24.4127 -2.05443 -3.16592 23.4693 -1.33345 -3.77129 23.6844 -1.29112 -4.43999 22.9496 -0.322235 -4.35958 22.7196 -0.105746 -3.45459 23.1529 --0.362931 -2.87389 23.7947 -0.146905 -2.02739 23.5413 -0.44663 -2.24749 22.6242 --0.526826 -2.14007 22.4105 --0.622878 -3.00554 21.9627 --1.08994 -3.85938 21.9486 --1.12968 -4.37923 21.1123 --1.01048 -5.38815 21.1541 --1.76751 -5.03038 20.6074 --1.94746 -5.96863 20.2533 --2.26909 -6.36072 19.3439 --2.0392 -7.05389 18.658 --2.28634 -7.32747 19.5801 --1.62751 -7.22985 20.2615 --1.09849 -7.78448 20.9566 --0.218492 -7.36891 20.9073 --0.419421 -6.39214 20.514 -0.304016 -6.48977 21.2594 --0.28069 -6.40402 22.0212 --0.210638 -5.9323 22.9262 --0.716771 -5.1326 22.6556 --1.68668 -5.40062 22.5905 --2.61417 -5.76572 22.6832 --2.14844 -6.67534 22.4849 --1.75015 -6.63236 23.3474 --2.49746 -6.51173 24.0638 --3.3793 -6.60586 24.5469 --4.36157 -6.31374 24.9615 --4.47375 -5.64805 25.6552 --3.69084 -5.24956 26.2145 --3.89047 -4.7364 27.1186 --4.37352 -4.23448 27.8074 --4.29441 -5.18286 28.1244 --5.17571 -4.87955 28.1981 --4.7282 -4.52529 29.0677 --5.72619 -4.5132 29.0892 --5.54859 -5.22415 29.7358 --4.82587 -4.74857 30.2636 --5.42183 -5.28575 30.8639 --5.76328 -6.18681 31.2043 --5.75381 -7.1412 31.5102 --5.66724 -8.12792 31.6831 --4.91815 -7.36239 31.8159 --4.1578 -6.84564 32.1882 --3.47264 -6.3744 31.6824 --2.87729 -5.71147 31.2161 --2.12123 -6.21802 30.8012 --1.49863 -6.99656 30.7192 --0.845301 -7.36273 29.9408 --0.497765 -8.08031 30.5426 --0.524816 -8.764 31.3038 -0.208163 -9.21771 31.8504 -1.01749 -8.8485 31.4359 -1.17272 -7.85719 31.4748 -1.93303 -7.613 32.1547 -2.86436 -7.56703 32.507 -2.51494 -6.87016 33.0712 -2.85106 -6.25975 33.8482 -2.30752 -6.41459 34.6217 -1.51016 -5.96997 34.3861 -1.43944 -5.28215 35.0192 -2.33784 -5.01546 34.5743 -2.33009 -4.74999 33.6209 -2.73395 -5.14368 32.8468 -2.63126 -5.17544 31.8521 -2.88054 -4.79449 31.0063 -1.8996 -5.00915 30.982 -1.25565 -4.33824 30.5591 -0.58151 -3.69609 30.2306 --0.362328 -3.85429 30.4364 --0.35023 -4.60746 31.1467 -0.330081 -5.18736 30.6682 --0.18175 -5.73773 30.0651 -0.185889 -6.67063 29.8782 -0.811363 -7.14157 29.2376 -1.12166 -6.41543 29.9564 -1.40391 -5.9569 29.1649 -1.46552 -5.33913 28.3903 -2.32138 -5.27667 27.8152 -3.01919 -5.02694 28.4559 -3.4678 -5.92059 28.1798 -3.90833 -5.59594 28.975 -4.82014 -5.35005 29.3698 -4.93707 -4.75136 30.215 -4.41362 -4.10462 30.7744 -4.27884 -4.19642 31.7609 -3.56153 -3.59741 31.8484 -3.7201 -2.60856 32.1932 -4.04701 -1.94419 31.4713 -3.37178 -1.30375 31.511 -3.57398 -0.2698791 31.5979 -3.56605 -0.4208131 30.5606 -4.31313 0.01836233 31.008 -4.83208 0.7215209 30.5145 -5.34699 1.5726 30.4245 -4.85389 2.24517 29.9415 -4.52996 3.18367 29.7697 -4.32128 2.72043 30.6236 -3.51084 2.38909 31.0544 -2.75497 2.84588 31.5962 -1.90812 3.47994 31.7825 -0.929293 3.38519 31.7505 -0.196676 3.09466 32.3419 --0.316065 2.3669 31.8835 -0.200461 1.5933 31.7226 --0.608195 1.03412 31.6335 --0.395155 0.8490619 30.6816 --0.949291 1.29104 29.9099 --1.30035 2.05812 29.3079 --1.95375 1.93891 28.5546 --1.24183 2.22192 27.9019 --1.07515 3.01533 27.2496 --1.07866 3.57916 28.0733 --0.964031 3.73296 29.0427 --0.337105 3.35158 29.6822 -0.271269 3.51284 29.018 -0.736709 2.74606 28.4829 -0.446781 1.99857 27.8718 -0.108797 1.89724 26.9177 -0.777923 1.21703 26.7383 -0.924952 1.71474 25.8795 -0.618567 1.14264 25.0979 -0.378764 0.7466329 24.1631 -0.93713 1.23846 23.4462 -0.855474 1.63827 22.4858 -0.009510075 1.86773 21.9857 --0.710412 1.28226 22.3759 --0.276635 0.9320909 21.4944 --1.20145 0.7377259 21.1138 --1.83873 0.5309719 21.8034 --2.32477 1.28549 22.1568 --2.27728 0.9553069 23.1345 --3.26512 1.22654 23.3708 --3.03484 2.09794 23.8566 --3.60286 2.89649 23.6691 --3.33235 2.93765 24.6656 --3.41956 3.95703 24.7783 --4.40116 3.79314 24.9308 --5.37141 3.73399 24.9075 --5.89451 3.82524 24.0423 --6.48751 3.02895 24.2291 --7.38622 2.73971 24.2945 --8.15523 2.51628 23.7183 --8.74059 2.72597 24.4821 --8.28493 1.90851 24.9018 --8.08307 1.97452 25.9377 --8.18537 1.78968 26.8694 --7.93235 2.06713 27.8024 --6.94646 2.11559 27.3285 --6.75307 2.72775 26.6202 --5.91853 2.25696 26.6893 --6.51786 1.55874 26.2707 --5.97372 1.83486 25.4904 --6.14115 1.52343 24.5476 --6.2118 0.8391489 23.8398 --5.47006 1.14165 23.3156 --5.95577 1.1052 22.4598 --5.17949 1.36423 21.9619 --4.46204 0.9758969 22.5612 --3.79432 1.67466 22.464 --3.72159 2.50009 21.9158 --4.49495 3.10369 21.9539 --5.3014 3.28906 22.5334 --5.0138 4.19 22.7672 --5.45061 4.916 22.2848 --5.48488 5.16796 21.2641 --5.94861 5.2914 20.3308 --5.62445 5.36652 19.3903 --5.22768 6.29182 19.1841 --6.14341 6.26712 18.8145 --5.61719 6.39452 17.9652 --6.10534 5.55273 17.8517 --6.98833 5.62487 17.5105 --7.34195 4.86915 16.8934 --6.48641 4.60352 17.3568 --5.51965 4.48477 17.8496 --4.6781 4.1692 17.2818 --4.99704 4.98921 16.8027 --4.66352 4.23928 16.2949 --4.7597 3.24288 16.4605 --5.02135 3.37023 15.5684 --5.9268 3.40904 15.8462 --5.93066 2.69033 15.1967 --6.46015 1.89183 15.4298 --5.97087 1.25547 16.0639 --5.48825 0.9569169 15.2301 --5.01502 0.6202689 16.016 --5.40873 -0.2522141 16.1655 --5.84557 -0.001250536 17.073 --5.66956 -0.7742791 17.6143 --4.73681 -0.6064961 17.6853 --3.94726 -0.1405641 17.3354 --3.42055 0.3823579 17.9432 --2.43536 0.6982449 18.1111 --1.67294 1.06096 17.5337 --1.92632 1.94263 17.3153 --1.66695 2.4393 16.5278 --2.33579 2.66821 15.8142 --2.26839 3.23438 15.0128 --1.72216 2.55147 14.455 --0.792499 2.39492 13.963 --1.01595 1.47049 13.6366 --0.435737 1.55502 14.4676 -0.281482 2.09536 14.0451 -0.452657 3.02221 13.9832 --0.03647023 3.9488 13.9494 -0.295026 4.51042 14.6784 -0.39807 5.24785 15.291 -1.1862 5.4817 15.9281 -1.30632 6.31889 15.4169 -0.956525 7.22962 15.7198 -0.717265 8.17721 15.9127 -1.48833 8.58118 15.4004 -1.35629 9.61416 15.1757 -0.756229 9.41195 14.4451 -0.233297 8.55392 14.4531 --0.657418 8.36828 14.8184 --1.27213 7.79572 15.3577 --1.56239 6.88016 15.6475 --1.69537 7.17001 16.7054 --1.16217 7.32904 17.5741 --0.519996 6.93806 18.21 -0.001502085 6.94523 19.0375 -0.319531 7.63463 18.4952 -1.08252 7.9272 17.9665 -1.92018 8.48213 17.906 -2.37683 9.36327 17.5847 -3.01797 9.26593 16.8635 -3.05938 9.92907 16.1827 -2.71254 10.8397 15.9111 -1.95224 11.2068 15.419 -1.39757 11.897 15.9257 -0.440535 11.5693 16.0728 --0.431982 11.1584 16.2884 --0.823348 11.7711 16.9477 --1.79572 12.0241 17.0228 --2.44767 11.2706 17.0925 --3.27913 11.5439 17.435 --3.98258 11.1465 16.9052 --4.52637 11.0621 16.0153 --3.96333 11.8639 16.1102 --3.31606 11.4527 15.4064 --3.3598 10.5127 15.1708 --3.07717 9.90199 15.9513 --2.84445 9.41486 15.0957 --1.90804 9.55034 15.0367 --1.95755 9.40783 15.9949 --2.3107 9.64181 16.9336 --1.91241 8.88985 17.5614 --2.3557 7.99968 17.3585 --3.29489 7.82852 17.2924 --4.35085 7.64661 17.2769 --4.52483 8.59425 17.5392 --5.52312 8.61525 17.4682 --6.43929 8.67011 17.9125 --6.62915 8.44699 16.9832 --7.48997 8.93207 17.1254 --8.35121 8.67164 17.4766 --8.73507 7.79997 17.9218 --9.17031 6.96659 18.1828 --9.46145 6.55346 19.0879 --9.99601 6.35177 18.1984 --10.8072 6.10779 17.6038 --10.1708 5.88915 16.8632 --9.32302 5.5957 17.2592 --9.79567 4.85061 17.7652 --9.84323 3.97941 18.1793 --10.3379 3.77281 17.3482 --11.0041 3.11954 17.6233 --11.1846 2.34166 18.2699 --11.3077 2.15845 17.3224 --11.2598 1.68814 16.4474 --10.3608 1.68617 16.956 --10.4009 0.8290709 16.3585 --9.97106 0.4625279 17.1954 --9.72376 0.7649709 18.1487 --9.42196 -0.1227481 17.9359 --9.93362 -1.03028 17.7878 --10.7726 -1.39647 17.2498 --10.1325 -2.14979 16.8517 --10.2503 -3.10051 17.2427 --9.77458 -3.39673 16.3668 --9.07681 -3.00125 15.836 --8.68544 -2.13801 15.6461 --8.46047 -1.29713 15.1198 --7.52676 -0.9147031 15.25 --7.78187 -0.5061731 16.174 --7.61409 -1.22045 16.7775 --8.47026 -1.64882 17.1196 --8.23695 -1.10643 18.0179 --8.87871 -1.79948 18.3726 --9.47966 -2.27646 19.0046 --10.3828 -1.99695 19.4502 --11.3457 -2.32622 19.2508 --11.4249 -1.91662 18.3106 --11.4643 -1.27815 19.057 --12.145 -1.05747 18.3592 --12.3441 -1.8133 18.9196 --12.3564 -2.67689 18.5365 --11.7751 -2.94705 17.7541 --12.7356 -2.60118 17.5336 --12.8955 -2.83162 16.6069 --13.8152 -3.11445 16.8873 --13.2377 -3.9447 16.8912 --13.2704 -4.63087 16.1736 --12.5908 -4.6114 15.4655 --12.364 -4.00137 16.2124 --11.5665 -3.33246 16.1004 --11.1276 -2.91386 15.3262 --12.1046 -2.70158 15.325 --12.3588 -2.89598 14.3428 --12.7441 -3.7051 14.7497 --13.3798 -3.46943 15.4666 --14.2902 -3.85219 15.8335 --15.2945 -3.54731 15.9353 --14.6511 -3.02693 15.3534 --15.2812 -2.305 15.1662 --14.9897 -1.71937 15.9627 --15.9162 -1.74234 15.9776 --16.1593 -0.9150431 15.5164 --16.7863 -1.09016 14.795 --16.9673 -1.87161 14.142 --16.8965 -2.2246 14.9936 --17.6086 -2.91009 14.8043 --17.4582 -3.91199 14.4678 --17.5109 -4.5784 15.2454 --17.3387 -3.67502 15.6705 --17.5511 -3.53909 16.6148 --17.0708 -3.19278 17.4277 --16.7491 -2.56466 18.1019 --16.2673 -1.65735 17.9786 --15.7559 -0.7729371 18.3099 --15.5531 -1.02127 17.3238 --14.9254 -1.44104 17.8584 --14.8566 -2.31879 17.3559 --15.2033 -2.51268 18.296 --14.5085 -2.28098 18.9709 --14.2126 -1.6524 19.6825 --13.8885 -0.8455291 20.2602 --14.0771 0.1001789 20.3876 --14.132 1.08998 20.3361 --14.0657 1.67083 19.5364 --13.561 0.9319009 19.2784 --12.6583 1.18574 18.7263 --12.376 1.57846 19.6251 --12.3124 1.4091 20.6053 --12.2302 0.4217849 20.6174 --12.1371 -0.6572291 20.5515 --11.1698 -0.3581631 20.7003 --10.8272 0.5140509 21.0789 --10.979 1.45377 20.7236 --11.172 2.23599 21.2647 --10.7487 1.78645 22.0483 --10.0083 1.80938 22.7537 --9.81458 1.3421 23.6951 --10.1977 2.0792 24.1954 --11.0591 1.94857 23.6274 --11.946 2.1409 23.8964 --12.8461 1.86973 24.2515 --13.5169 1.02771 24.2243 --13.6795 0.6323989 25.19 --14.5057 1.03741 24.7954 --14.464 1.45838 25.7284 --14.3281 0.8274849 26.5187 --15.2384 1.29468 26.4223 --15.9738 1.91644 26.6419 --16.6474 2.43745 26.1147 --16.4351 3.35893 26.251 --17.1533 3.69354 26.7755 --17.0724 4.67839 26.6334 --16.6069 5.46636 26.807 --15.6239 5.66349 26.9223 --14.7689 5.31954 27.0369 --15.3619 4.64461 27.3967 --14.8233 3.97708 27.823 --14.4789 3.07267 27.7415 --14.0386 3.29948 28.5975 --13.0364 3.38173 28.3586 --12.2707 3.88933 27.8666 --11.9399 4.05107 28.812 --12.5444 4.89123 28.7826 --12.1118 5.57835 29.3341 --11.3539 6.31362 29.3602 --11.2644 6.38652 30.3147 --10.4343 6.39975 29.8653 --10.8 7.30987 30.1272 --10.3176 8.0031 29.5132 --9.83753 8.90007 29.3571 --9.66591 9.70606 28.7058 --8.80694 9.96169 29.1745 --8.72459 10.9123 29.6128 --7.95256 11.4525 29.3908 --7.46787 10.582 29.3119 --7.1167 9.59736 29.1131 --6.38114 10.1605 29.3588 --6.11763 10.2431 28.4125 --5.10435 10.0179 28.2777 --4.6689 10.9536 28.3371 --4.04731 10.2733 27.929 --3.56455 9.77776 27.3134 --4.25147 9.49787 26.5559 --3.41422 9.30634 25.9967 --3.11605 8.40876 25.9881 --2.75844 8.61951 25.0464 --2.77269 7.57708 25.3082 --3.33558 6.76937 25.2797 --3.27294 6.35714 26.1728 --3.49942 5.45805 25.7926 --3.70976 5.52042 24.7639 --3.95999 5.19512 23.8186 --3.76067 4.89075 22.86 --3.18962 5.60944 22.51 --3.36531 6.29943 21.8091 --4.20933 6.31208 21.3261 --3.76648 7.15583 21.6139 --4.23427 6.9834 22.5762 --5.15967 7.42483 22.5685 --5.45973 7.69452 23.4668 --6.18652 7.08279 23.7398 --6.14138 7.36286 24.6649 --6.86478 6.75831 25.0105 --6.43099 5.86369 24.9167 --6.15543 5.16122 24.2012 --6.78254 5.01731 23.3778 --7.29719 4.44378 22.7711 --7.47646 5.22517 22.1777 --7.97357 5.7412 22.9103 --8.48787 5.06287 22.4028 --8.49454 4.26179 21.7851 --8.14959 4.7407 20.9451 --8.62406 4.04348 20.312 --9.33584 4.74227 20.2345 --9.85887 4.74565 21.0707 --10.6094 4.20086 21.2982 --10.4969 3.42628 20.6048 --10.1057 2.49366 20.4265 --9.37048 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30.8296 --5.27053 10.9557 29.9762 --4.30525 11.01 30.0811 --3.59771 11.6917 30.1106 --4.06496 12.4745 30.6189 --4.30454 13.3517 30.1327 --4.7354 13.146 29.2417 --4.43759 13.8247 28.5367 --4.44589 13.2246 27.6776 --3.54471 12.8259 27.4431 --2.97426 11.9721 27.7024 --2.63082 11.8427 26.7701 --1.79132 11.478 26.4223 --2.04564 11.1707 25.5062 --1.69896 10.2715 25.6491 --2.54514 10.2078 26.0737 --2.92259 10.3012 25.1281 --3.89321 10.1545 25.0886 --4.69932 10.5023 25.4382 --5.44236 10.7704 26.0223 --5.92612 10.8491 25.1167 --5.94666 11.3521 24.2954 --5.98103 10.6516 23.7341 --5.79544 10.9259 22.7268 --6.03681 10.4138 21.8686 --5.02499 10.3981 21.6933 --5.3175 9.76208 20.978 --4.95117 9.22439 20.3478 --4.50195 8.48961 20.7825 --5.14891 7.64304 20.9614 --5.50693 6.71433 21.0533 --6.39082 7.16387 21.3137 --6.15971 7.96535 20.6806 --5.97209 8.60679 21.3932 --6.88254 8.96117 21.3908 --7.5414 8.35542 21.777 --7.96573 9.11367 22.3164 --8.20687 9.93344 21.8859 --9.11952 9.75923 21.4376 --9.37911 8.78747 21.275 --8.92006 8.18755 21.8607 --9.74585 7.6449 21.675 --9.4214 6.74282 21.319 --9.78391 6.42066 20.425 --10.3614 7.0081 19.8029 --10.9148 7.34918 19.0422 --11.4588 7.86553 18.3409 --12.2094 8.21997 18.9922 --12.6787 7.97777 19.7537 --12.5555 7.10324 20.1042 --12.9064 6.45121 19.4266 --13.1518 6.44791 18.4829 --13.7867 5.87947 17.9239 --14.4616 5.30524 17.4434 --15.1579 5.24338 16.7547 --15.8657 5.72659 17.3279 --16.3316 5.04445 17.8508 --17.0806 4.83549 18.3979 --17.6606 5.33174 17.7499 --18.5623 4.85001 17.7364 --19.2185 4.69888 16.9889 --19.6732 3.8089 17.2818 --20.3651 4.52437 17.2226 --20.3227 5.51888 17.5012 --21.1094 6.06236 17.4214 --21.5878 5.23942 17.5871 --21.8801 5.38857 18.5018 --21.2377 6.0622 18.8767 --20.475 5.72109 19.2422 --19.6627 5.69619 18.7191 --18.987 6.17167 19.2432 --19.1327 6.56931 20.1538 --18.5137 5.91762 20.6247 --17.6884 6.37321 20.9763 --17.7948 6.11681 21.9682 --18.2732 5.5893 22.6585 --17.5667 4.89982 22.8932 --16.9097 4.39922 22.5233 --17.2295 3.98463 23.4291 --16.3819 3.36921 23.2535 --16.5822 3.15409 24.2063 --16.9198 3.47553 25.0464 --15.9589 3.19106 24.9607 --15.1913 2.67156 24.5982 --14.6271 3.44168 24.4893 --13.702 3.2744 24.9376 --13.3353 3.43365 24.0285 --13.2848 4.0862 23.2894 --13.1972 3.81034 22.3193 --13.7756 2.99899 22.2779 --14.3248 3.75364 22.6128 --14.5164 3.98136 21.6338 --15.3875 4.31297 21.9605 --15.4825 3.98837 22.8994 --14.8565 4.62548 23.3565 --15.5014 5.18696 22.7354 --16.3159 5.52307 22.2651 --16.3509 6.23878 21.6301 --15.8843 6.24583 22.5212 --16.2967 7.11448 22.3753 --15.4056 7.47757 22.1632 --14.7867 7.79749 22.877 --14.9281 8.57886 23.5063 --14.2384 8.78297 22.75 --14.1538 9.67032 22.3508 --13.4932 9.61191 23.1463 --14.3558 10.0762 23.2016 --14.6818 10.6731 22.4813 --14.1785 10.694 21.6536 --14.067 9.93799 20.9663 --14.6433 9.93238 20.1828 --13.7416 9.56059 20.0677 --13.7089 8.79542 19.3993 --14.7065 8.71758 19.3935 --14.52 8.04798 20.1101 --13.8356 7.39021 20.4236 --14.0701 7.14491 19.4882 --14.5609 6.74878 18.7875 --15.0772 5.91119 19.0819 --14.5916 5.26851 19.6679 --14.383 4.45901 20.1809 --14.6783 3.62418 19.6494 --15.0126 3.5617 20.5823 --15.5845 2.83548 21.047 --14.6093 2.73084 21.4115 --14.7656 1.83973 21.6722 --14.8885 0.9385479 22.1 --15.0353 0.1008669 22.7377 --15.5127 0.3108749 23.6096 --16.2659 0.1665499 23.003 --17.2289 -0.1924341 22.9495 --18.187 -0.4523701 23.2256 --17.827 -0.5251921 24.1657 --18.5091 0.1946159 24.0059 --18.3242 0.6734629 24.8986 --17.5131 0.9857489 24.3253 --16.887 1.66044 24.8039 --17.2923 1.50815 25.6913 --16.9746 0.9162689 26.3324 --16.7503 0.2726529 27.0097 --17.6748 0.5326559 26.7803 --18.2759 -0.3542361 26.7608 --17.9529 -1.32186 26.7978 --18.5836 -1.4212 27.6086 --18.6726 -1.23734 28.6199 --18.8478 -1.38532 29.5823 --18.4953 -0.4692981 29.3457 --18.3006 0.3741809 28.9452 --17.9279 1.13785 28.4125 --17.9008 2.07153 27.968 --18.6189 1.41648 27.6179 --19.1111 0.6868579 28.1118 --19.2358 -0.3026581 28.3022 --19.7716 -0.9590701 27.6981 --20.6998 -1.07101 27.4757 --21.3647 -1.03349 28.1435 --21.0213 -0.1422501 28.4678 --21.1997 -0.09121377 29.5062 --20.8746 0.6891999 28.9494 --21.6105 1.10457 29.4108 --22.0436 0.7902849 28.5038 --23.0433 0.7767919 28.2355 --22.5049 -0.09148827 28.2411 --23.3058 -0.3401701 27.6968 --23.6874 -0.3061921 26.7915 --23.4645 -0.8401271 25.9568 --22.9186 -1.11428 25.0957 --22.5432 -2.06446 25.0774 --23.0421 -2.91505 24.6293 --23.1389 -3.66669 23.9348 --23.1328 -2.78367 23.5223 --23.9242 -2.17944 23.4265 --24.6522 -2.87911 23.3929 --24.9237 -2.18173 22.7169 --25.7609 -2.60663 22.722 --25.8535 -1.64407 22.6945 --24.9753 -1.07581 22.8646 --25.6662 -0.5610121 22.3817 --24.9302 -0.1339661 21.9277 --24.4414 -0.06187377 21.0273 --25.1635 -0.6854571 20.8387 --25.0061 -0.04801927 20.1002 --24.4987 0.6623519 19.7567 --23.6091 0.9984749 20.1518 --23.1415 1.00536 20.9724 --22.3655 0.4108719 21.2204 --22.1078 -0.04754077 20.4028 --21.135 -0.3402271 20.3023 --21.375 -0.8269201 21.1243 --20.4018 -0.6765591 21.2813 --19.8768 -1.42046 20.8733 --20.1698 -1.28786 19.9457 --19.5924 -0.4982951 19.721 --18.876 -0.4377271 18.9896 --18.4751 0.04940623 19.7843 --17.485 0.09339073 19.5815 --17.2054 -0.8796381 19.5343 --17.0477 -1.51909 20.2887 --16.4202 -2.16723 20.7375 --16.8472 -3.02566 20.2944 --17.4558 -3.72183 19.9951 --17.3843 -2.83138 19.4716 --18.217 -2.63031 19.0868 --18.2203 -3.47036 18.5185 --18.2298 -2.99064 17.6879 --19.0302 -2.42943 17.6569 --19.5831 -1.67385 18.1481 --19.1171 -0.8631901 17.8222 --18.6735 -0.002140926 17.8457 --18.3604 -0.7143201 17.2014 --17.6891 -0.7642781 16.444 --17.2961 0.1484479 16.4754 --17.3642 1.06322 16.0277 --17.819 0.9107539 15.2332 --18.7358 1.12058 15.4803 --19.492 0.4399269 15.275 --19.7423 0.9311009 14.4676 --19.1859 0.5498339 13.6909 --18.7957 -0.1102041 14.3288 --17.9028 0.1782979 14.1812 --17.0647 0.4568279 13.8636 --16.9756 1.02058 13.0128 --17.1094 1.68858 13.7578 --17.6488 2.17114 14.4762 --17.7305 2.97121 15.1112 --18.3347 2.89887 15.8646 --18.417 2.94332 16.8662 --17.7097 3.42381 17.3961 --17.3964 3.79071 18.1895 --17.4759 2.98301 18.7294 --18.4235 3.15251 19.1381 --18.7122 3.8279 19.9054 --17.9672 4.27111 20.4602 --17.6016 4.1241 21.2569 --18.586 4.29568 21.2717 --18.5869 3.27437 21.2148 --18.9814 3.11216 22.1666 --18.8782 2.32694 22.7118 --19.6415 2.3604 23.3047 --20.171 1.5208 23.2643 --20.4765 0.6036149 23.3414 --20.772 -0.2996321 22.9523 --21.7501 -0.6225901 23.0502 --22.1293 -0.4463941 23.98 --22.9202 0.1508989 23.8526 --23.784 0.6846109 23.7916 --23.7461 0.7440459 24.7518 --22.7576 0.9736189 25.0705 --22.0851 1.69822 24.889 --22.677 2.25563 24.2488 --22.5912 3.22156 24.5038 --22.5096 4.14021 24.7509 --23.3451 4.72148 24.8352 --23.5204 5.61384 24.8606 --23.1995 5.4771 23.8936 --24.1696 5.25899 24.0561 --25.1103 5.35062 23.7679 --24.5585 6.06632 23.3036 --25.3713 5.97427 22.6805 --25.6226 6.84513 22.1932 --26.4593 6.44698 22.3166 --27.1419 6.05425 21.6622 --26.2487 5.61692 21.8215 --25.292 5.4875 21.5434 --24.6662 5.33119 20.7531 --24.8024 6.28559 20.6408 --24.1696 6.0273 19.8554 --23.3697 5.35595 19.8139 --23.169 4.40361 20.0098 --24.1013 4.20402 19.9151 --24.2843 3.66161 19.0574 --25.0243 3.75273 18.3058 --25.9239 3.7334 18.0207 --25.5343 4.56337 18.4349 --25.8316 5.19426 17.8066 --25.6949 6.17609 18.1529 --24.9472 6.4964 17.4398 --24.1164 7.05103 17.6821 --23.8077 7.66947 18.4121 --23.3644 7.72344 19.3241 --22.4556 7.26196 19.0668 --22.062 8.1736 19.1313 --22.7414 8.69509 18.7794 --22.5631 9.54953 18.2858 --23.1351 10.4148 18.3445 --22.6109 10.7452 19.0418 --22.7223 11.706 18.7633 --23.2833 12.3945 19.3447 --22.6369 11.8544 19.9075 --23.3586 11.3006 20.3522 --23.095 10.6678 21.0036 --23.4794 9.87139 20.5985 --22.5339 9.69464 20.3483 --21.6549 10.0544 20.6277 --20.8194 10.4701 20.1893 --21.0914 11.4228 20.0725 --20.5795 11.5807 19.1729 --20.8305 12.4212 19.6876 --20.8346 12.706 18.7376 --21.7635 12.2962 18.5502 --22.4295 13.0798 18.4389 --21.8848 13.8665 18.1076 --22.7587 14.1077 18.3949 --22.6501 14.9562 18.9063 --23.6685 15.0673 19.0213 --23.7942 14.1084 18.7776 --24.642 13.6849 18.363 --24.8586 13.7307 17.4818 --24.179 13.0176 17.3696 --24.3911 12.0283 17.3361 --24.7808 11.1869 17.1098 --25.7773 10.8549 17.1482 --26.3579 10.7844 16.3098 --26.0516 11.6282 16.05 --25.4175 12.2595 15.4909 --24.9002 11.4044 15.7678 --24.0854 11.5598 15.2399 --24.8667 11.3335 14.6596 --24.3341 12.207 14.4296 --25.2852 12.5713 14.2966 --25.6353 12.8046 13.3467 --24.6491 12.6971 13.2806 --23.7816 12.2378 12.9397 --24.1335 11.6613 12.1639 --23.5195 11.0872 12.6337 --23.1104 10.8908 13.5469 --22.5324 10.0805 13.5635 --22.0808 9.27491 13.1962 --21.8137 9.13135 12.2911 --21.2631 9.10459 11.4543 --21.2817 9.98759 11.0646 --22.1565 10.162 10.6345 --22.5652 10.9669 11.0457 --23.2005 11.5551 11.5629 --23.6474 11.4888 10.6656 --23.9356 10.5341 10.5563 --24.8606 10.1712 10.3967 --25.8043 10.3689 10.0093 --26.3324 11.1998 9.68461 --25.6072 11.5576 9.0225 --25.8804 10.7354 8.56323 --26.6143 10.6941 7.88041 --26.1792 11.0693 7.07356 --26.5145 11.5714 6.23982 --27.2654 11.7498 5.56775 --27.7374 12.1084 6.37974 --28.4716 12.806 6.67095 --29.3842 12.4335 7.00184 --29.7947 11.6028 6.70223 --30.31 10.781 6.71252 --31.0686 11.2663 6.25234 --32.0348 11.5843 6.28058 --31.6137 12.0296 7.01392 --32.3661 12.2151 7.75306 --31.7357 12.9675 8.10269 --31.0297 13.6469 8.12657 --31.5147 13.7893 7.25154 --32.0401 13.1777 6.66333 --31.3428 13.2869 5.98396 --30.8962 13.0869 5.08818 --30.5843 12.1392 5.1499 --29.6671 12.5074 4.92466 --29.1215 13.2127 4.44513 --28.6476 13.6821 5.18371 --27.6386 13.7717 4.97338 --27.022 14.4491 5.29122 --27.2057 14.6123 6.25409 --26.805 15.5738 6.39628 --25.8825 15.4069 6.11553 --24.9938 15.3025 6.59875 --24.279 15.6334 6.00895 --23.9109 16.1239 5.23267 --23.7267 17.0443 4.91467 --22.7246 17.3931 5.04679 --22.4811 17.104 4.09164 --21.6916 16.631 3.70478 --21.0977 16.1224 4.23216 --21.0794 15.683 5.12673 --20.0854 15.518 5.16461 --19.739 16.4343 5.25751 --19.2131 16.6617 6.12038 --18.8459 15.7934 5.83032 --18.1789 15.0831 5.81031 --17.1661 15.1198 5.98822 --17.4644 16.1376 5.85744 --17.6513 16.1619 4.84522 --18.4936 16.7053 4.85462 --18.5345 17.5423 5.41013 --18.2709 18.2763 6.06027 --17.894 19.1554 6.36879 --17.4666 19.4769 7.30791 --17.4344 20.4177 7.12227 --17.9044 21.02 7.83779 --17.6188 21.6705 8.48269 --18.2492 22.3563 8.68685 --19.0491 21.7112 8.33057 --19.883 21.7093 7.91159 --19.4908 22.0909 7.01876 --19.2065 22.9475 6.53505 --19.5051 23.1516 7.43552 --19.8127 23.9034 8.01308 --20.4853 24.4388 8.51202 --20.724 25.3547 8.95203 --21.2292 26.0688 9.45084 --21.1646 26.014 10.4375 --22.1422 25.831 10.1633 --22.5471 26.2039 10.9396 --23.0646 26.3172 11.7763 --22.1152 26.1027 12.0249 --21.7604 26.9981 12.4579 --21.1577 27.7658 12.6511 --21.648 27.6858 11.8031 --20.679 27.9025 11.5702 --20.0775 27.378 12.2064 --19.1424 27.0219 12.4217 --19.0808 26.6068 11.5361 --18.9778 25.6653 11.918 --18.9056 24.7452 12.2398 --18.6698 24.4249 13.1544 --19.5193 24.5188 13.6219 --20.5115 24.6694 13.3884 --20.4561 23.6492 13.3375 --20.7069 23.1358 12.5338 --20.0188 22.7979 11.8716 --20.1708 23.7303 11.4051 --20.7842 23.3466 10.7554 --21.6192 22.8548 10.8845 --21.6499 22.9888 9.86657 --22.0685 22.0659 9.79239 --22.1637 21.7139 10.7249 --21.3694 21.643 11.4308 --21.4744 20.7723 12.0477 --22.1068 20.4377 12.7222 --21.6536 21.1993 13.3045 --21.3793 20.7101 14.1314 --20.6809 21.2881 14.5455 --20.6798 21.4975 15.475 --21.3182 21.4736 16.1669 --22.2474 21.8894 16.0612 --22.5953 21.5518 16.9836 --21.9156 21.9263 17.5473 --22.4599 21.4552 18.255 --23.1808 20.8412 18.05 --22.4578 20.3071 18.258 --22.202 19.4807 17.6634 --21.3894 20.1193 17.7696 --20.6776 20.7987 17.873 --20.3446 21.1227 17.0654 --19.6232 20.3901 16.8719 --19.0894 20.4375 16.0204 --19.1272 19.4581 15.8261 --19.0966 19.217 14.7902 --19.6694 18.7072 14.1803 --20.4552 18.6888 14.8226 --20.6674 18.4306 15.7422 --20.3408 17.5103 15.5035 --20.0707 16.6032 15.1799 --20.8879 16.3217 15.6853 --21.4775 15.8705 16.2557 --22.3568 15.4909 16.382 --22.1894 15.8427 15.5012 --22.3371 16.6869 15.1445 --22.0333 16.0297 14.4469 --22.4082 16.0744 13.5085 --23.3656 16.2672 13.5158 --23.2192 17.1578 12.9702 --23.916 16.9904 12.2647 --24.5851 17.213 11.6874 --24.146 17.2091 10.772 --23.8156 17.4951 9.82253 --23.691 16.5761 9.65023 --24.235 15.861 10.1599 --25.0708 15.571 10.635 --24.3581 15.2828 11.3218 --23.907 14.4246 10.9911 --23.1818 14.3431 10.2233 --22.1994 14.4153 10.3133 --21.3913 13.8928 10.2759 --21.4987 13.5508 11.2282 --20.7441 13.7107 11.7399 --20.2721 14.3938 12.3467 --20.925 14.0418 12.9704 --20.3734 13.3743 13.6485 --20.1928 13.1362 14.5835 --21.0726 12.619 14.8008 --21.907 12.6852 15.3948 --22.6271 12.3618 15.9153 --22.6921 11.4694 16.2772 --23.5591 11.8821 16.8167 --23.5735 10.8329 16.8661 --23.6823 9.95208 16.3182 --23.1899 9.25396 16.9063 --23.6422 8.68967 16.2652 --23.2204 7.80625 16.0122 --23.1589 8.21481 15.0417 --23.6382 7.33632 14.6345 --23.8257 6.44376 15.1577 --23.3361 5.7585 14.6132 --22.541 5.15062 14.3652 --22.4227 4.30402 14.8777 --23.4149 4.40223 14.7731 --24.1127 3.93343 15.271 --24.4207 3.13992 14.8008 --24.4093 2.67677 13.8488 --24.3873 3.18045 13.0363 --24.6592 3.93111 13.6143 --23.979 4.54525 13.1312 --23.3618 3.84353 12.7459 --22.364 3.62566 12.8998 --21.6034 4.25903 12.669 --21.3495 4.03056 11.7903 --21.6773 3.0411 11.8116 --21.0703 2.72507 12.535 --20.2631 3.20918 12.1574 --20.2497 2.23959 11.987 --19.3155 2.55164 11.9415 --18.6353 3.24762 11.9546 --18.0776 3.05433 12.767 --17.7847 3.93117 12.3158 --16.8872 3.99144 11.9943 --17.1921 3.01748 12.3963 --17.2927 2.07128 12.7641 --16.4518 2.48771 13.1928 --16.157 2.64031 12.2582 --16.0055 2.44711 11.2432 --15.144 2.83982 11.4457 --14.5094 2.21121 12.024 --14.3463 1.40988 12.6389 --13.4321 0.9371269 12.7704 --13.4447 -0.04806037 12.5063 --12.5911 -0.1811881 12.9986 --12.0812 0.6491789 12.9888 --11.3775 1.40001 12.7907 --11.7397 1.64666 13.6832 --11.4468 2.254 14.3736 --11.7889 2.98437 13.7965 --11.2182 3.69827 13.9589 --11.7046 4.57666 14.3271 --12.0426 3.98731 13.5007 --12.5908 4.80649 13.5827 --12.6416 4.66244 12.5739 --11.8579 4.12006 12.0974 --11.1874 4.80016 11.8683 --11.3776 5.23437 12.759 --11.4915 6.2562 12.9629 --11.5046 6.70273 13.8868 --12.3315 7.25776 13.9563 --12.7117 6.72575 14.6714 --12.5316 6.85418 15.6202 --11.8064 7.36243 15.1744 --11.8451 8.36513 14.9547 --12.7174 7.92712 14.8537 --13.5642 7.70128 15.2866 --13.8657 8.29963 14.6168 --13.9564 7.79027 13.8161 --14.4094 7.15712 14.3501 --14.3468 6.58089 15.1467 --14.4884 5.90523 14.4795 --14.7155 5.06278 14.9991 --14.0505 4.66439 14.3347 --14.5294 3.93128 13.8956 --14.2364 2.97003 13.9428 --14.6069 2.13064 14.2792 --14.688 1.18424 14.5292 --14.5071 0.1902699 14.7433 --14.2823 -0.5606821 15.3974 --13.524 -1.20811 15.1652 --13.5942 -1.13658 14.2053 --14.0867 -1.97968 14.258 --14.5769 -2.56252 13.5928 --15.4902 -3.04816 13.7549 --15.7385 -2.59165 12.9073 --15.8357 -2.01715 12.0372 --16.445 -2.81988 12.097 --17.0792 -2.68862 12.8949 --17.9881 -2.75599 13.2879 --18.8346 -2.99186 12.9635 --19.4988 -3.02283 12.1673 --20.1976 -3.4139 12.8359 --19.7532 -4.32533 12.5259 --18.839 -4.56991 12.7099 --18.3951 -4.17272 13.4829 --17.4917 -4.52357 13.5213 --17.0641 -4.60136 12.6009 --16.2549 -4.68362 13.1621 --15.4939 -4.12084 13.4292 --14.6691 -4.4765 12.9728 --14.6656 -3.65752 12.4391 --14.6476 -4.32313 11.753 --13.6776 -4.66283 11.7215 --13.7301 -5.69202 11.6376 --13.1448 -6.35061 11.2179 --12.7574 -5.52365 11.584 --12.1736 -4.94371 12.1848 --12.842 -5.2083 12.9384 --13.5783 -5.27939 13.644 --13.4902 -6.17651 13.1994 --14.4057 -6.52402 13.2866 --14.3562 -6.97354 12.3591 --14.615 -7.62887 11.6458 --14.8069 -8.36125 10.8896 --14.5856 -9.17328 11.5389 --13.8087 -9.39008 10.9573 --13.8174 -8.65073 10.2559 --14.0519 -9.47135 9.66708 --14.7789 -9.66902 8.96843 --15.0803 -10.4636 8.54218 --15.0374 -11.4846 8.78984 --14.4105 -11.9962 9.33588 --13.7812 -12.0743 10.1845 --13.1962 -12.9 10.0741 --13.0538 -13.5696 9.34185 --12.2246 -13.1869 9.76267 --12.4798 -12.2357 9.69031 --12.0714 -11.6186 10.3804 --12.1794 -10.6208 10.0733 --12.5165 -10.1044 10.8808 --12.4184 -9.44783 10.1353 --12.1539 -8.6806 10.76 --12.1976 -8.27962 11.7027 --11.4265 -7.86601 11.1753 --10.9556 -7.92769 11.9986 --11.1915 -8.30279 12.8651 --11.8023 -9.12923 13.0127 --11.828 -9.07229 14.0063 --11.2001 -9.0135 14.7836 --11.5952 -9.84168 15.1764 --10.6904 -10.0223 14.9038 --10.1302 -10.8396 14.7605 --10.5029 -11.4179 14.1174 --11.1416 -11.5842 14.9066 --11.2242 -12.5605 15.1777 --11.5317 -13.4836 15.0639 --11.725 -14.4905 15.3132 --12.3741 -13.7678 15.5667 --12.435 -13.9258 14.5695 --11.9904 -14.289 13.7641 --12.6238 -15.1122 14.1629 --13.04 -15.782 14.771 --13.9029 -15.5369 15.2656 --13.7377 -14.5597 15.1611 --14.1663 -13.6683 15.224 --14.217 -12.7216 15.1278 --13.6967 -11.942 14.8575 --14.499 -11.2963 14.8886 --13.7169 -10.6717 15.0105 --14.1385 -9.8111 15.3582 --14.056 -8.81631 15.2429 --14.4813 -8.57581 14.3953 --15.1847 -8.71191 15.0675 --15.0514 -7.71003 14.9407 --15.3321 -7.51251 15.8825 --14.908 -6.58921 15.9068 --14.6714 -5.67807 15.6459 --15.5342 -5.24074 15.5652 --16.2389 -5.21051 14.8716 --17.1144 -5.6317 14.9657 --18.0109 -5.24926 14.7811 --18.3465 -4.32793 14.7115 --19.0306 -5.16055 14.7123 --19.3714 -4.30282 15.1305 --18.8486 -4.78579 15.7512 --19.2384 -5.2351 16.5672 --19.8194 -4.53081 16.9817 --19.7381 -3.62079 16.601 --20.5704 -3.84518 16.0759 --21.5085 -4.2948 15.9969 --21.9579 -3.45094 15.764 --21.2816 -3.02928 15.1384 --21.2253 -2.10826 15.3897 --21.7034 -2.24058 16.2761 --21.0459 -2.78734 16.7232 --20.626 -3.60996 17.2528 --19.8026 -3.20319 17.6697 --20.1867 -2.53149 18.2412 --21.1643 -2.39693 18.3186 --22.1375 -2.51574 18.6108 --22.4368 -3.37668 18.9218 --22.8845 -3.80557 18.125 --22.565 -4.75155 18.0827 --22.6369 -5.53053 17.3699 --22.2214 -6.45394 17.5042 --21.2175 -6.59485 17.2436 --20.6093 -6.59152 16.4205 --21.2274 -6.13979 15.765 --21.007 -6.29038 14.8 --20.1658 -5.87802 14.393 --20.4347 -6.50318 13.659 --20.1294 -7.3614 13.3379 --20.2815 -8.31904 13.6495 --21.1411 -7.81407 13.6691 --21.2453 -8.77627 13.4552 --20.4355 -9.31786 13.6686 --20.464 -10.0844 13.0139 --21.3752 -10.5898 13.1139 --21.8539 -11.4582 12.8058 --22.3566 -10.6054 12.7918 --23.2847 -10.4304 13.1392 --22.8335 -9.86882 13.7944 --22.9326 -9.0004 13.265 --22.8225 -8.2001 12.7304 --22.2137 -7.76809 12.1041 --22.5538 -8.06583 11.2631 --23.4181 -8.13162 10.7142 --23.5371 -9.01777 10.1883 --22.8542 -9.48906 9.59995 --21.9935 -9.85428 10.0257 --21.2578 -10.1448 9.40457 --20.3342 -9.78064 9.55296 --19.8757 -10.0564 10.4057 --20.2877 -10.8476 10.8672 --21.2219 -10.9051 10.7232 --21.232 -11.285 9.76872 --20.976 -11.7902 8.91172 --20.1906 -12.2223 9.4151 --20.1321 -12.2628 10.3815 --19.4145 -11.5355 10.6352 --18.8021 -11.0408 11.2093 --18.0605 -10.9506 11.8919 --18.0788 -10.845 12.8903 --17.2406 -10.3265 12.3753 --17.5709 -9.4526 12.6933 --17.0711 -8.58167 12.3955 --16.1007 -8.82916 12.0808 --15.7548 -8.87283 13.0025 --15.2406 -9.65447 12.7039 --14.4041 -9.93805 13.1609 --13.8399 -9.72105 13.9656 --12.9552 -9.29287 14.2124 --12.3149 -10.0254 14.0559 --11.6958 -10.6328 13.5311 --11.2286 -10.4575 12.616 --11.1151 -11.3363 12.1987 --12.1197 -11.344 11.8726 --12.3337 -11.6469 12.7798 --13.07 -12.2801 13.0694 --13.7741 -12.9705 12.9666 --12.913 -13.4556 13.2667 --12.7811 -13.1876 12.2675 --13.4142 -13.7861 11.7717 --14.1294 -13.6347 11.0755 --13.7435 -14.5436 11.2214 --13.2462 -15.2746 11.6231 --13.619 -15.7563 10.8342 --13.4032 -16.6958 10.5545 --14.1442 -17.177 11.0633 --14.3038 -17.0154 12.0063 --14.2937 -18.0898 12.1521 --13.3573 -18.0653 11.9491 --13.008 -17.1619 12.0144 --12.569 -16.5856 11.3765 --12.0342 -16.2705 12.175 --11.29 -15.682 11.7911 --11.3462 -14.9688 12.5186 --11.3175 -14.3164 11.7542 --11.6705 -13.8169 12.5716 --11.6079 -13.0055 11.9091 --11.0558 -12.5212 11.3573 --11.1217 -12.8611 10.3926 --11.1717 -12.9499 9.44344 --11.4883 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13.2734 --2.29336 -13.5335 13.3964 --2.28724 -14.2212 14.0714 --3.01944 -13.9878 14.7322 --3.64286 -13.378 15.0489 --4.07825 -14.2475 14.6776 --4.00845 -15.222 14.9321 --3.50938 -15.5669 14.0639 --2.64177 -15.9914 14.1924 --1.78684 -15.6144 14.575 --1.03774 -14.8316 14.5595 --0.257539 -15.0141 13.9101 --0.814122 -14.5346 13.3128 --0.279798 -14.2109 12.5227 --1.13092 -14.0016 11.9281 --1.68929 -14.8867 12.1271 --2.2502 -15.1814 11.3779 --3.22441 -15.4114 11.3595 --3.95495 -15.7002 10.8825 --4.93527 -15.3058 10.6727 --4.52089 -14.4495 10.5088 --5.03661 -13.7371 11.1481 --5.2316 -13.384 10.2465 --4.91356 -13.611 9.38488 --5.13142 -14.5975 9.17386 --4.28 -15.02 8.91954 --3.42342 -15.3088 8.55623 --4.00123 -16.0499 8.4121 --4.26571 -16.1461 9.37968 --5.11562 -15.9241 8.96915 --4.97638 -15.9521 7.98776 --4.82796 -15.4948 7.0453 --4.98525 -16.0406 6.16289 --5.93043 -16.3144 6.1374 --5.8433 -16.0465 5.14941 --6.80047 -16.0544 5.55214 --6.71995 -16.9712 5.07558 --7.29431 -17.7093 5.45684 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11.2193 --2.26266 -18.0985 11.6979 --1.48453 -18.7856 11.9061 --0.964144 -18.9424 12.7245 --0.415193 -18.1213 13.0718 -0.444879 -18.1274 12.506 -0.974169 -17.4012 12.0582 -0.974092 -17.5739 11.007 -1.84417 -17.9929 10.7105 -1.73225 -18.4558 9.89079 -1.47171 -19.4244 9.74956 -0.974402 -20.2209 9.33611 -0.384932 -20.8911 9.86883 --0.389727 -21.1677 10.4797 -0.01521957 -21.8945 10.9896 -0.05871707 -22.8632 11.345 -0.691047 -22.8057 12.1327 -1.08135 -23.0875 11.2858 -1.83637 -22.9028 10.6416 -1.48242 -22.7551 9.6827 -1.9636 -22.274 8.94491 -1.64352 -22.6525 8.04482 -1.61614 -23.325 7.2721 -0.707763 -23.7478 7.30919 --0.252318 -23.8926 7.35222 --1.01616 -24.2206 6.88791 --1.84438 -23.7502 7.08328 --1.87519 -23.5444 6.10386 --2.13448 -22.6512 6.4576 --1.66074 -21.8049 6.19198 --1.15654 -20.9285 6.44426 --0.718475 -20.1147 6.03695 -0.164708 -20.674 5.78579 --0.01589773 -20.0681 4.97102 -0.885024 -20.4885 4.7685 -0.09926327 -21.1905 4.84691 --0.808385 -21.0182 4.59495 --1.55568 -20.5635 4.18723 --2.18709 -21.3035 4.00798 --3.00055 -20.9676 3.64674 --3.64173 -20.5375 4.2391 --3.31896 -19.8914 4.86656 --2.85119 -20.7578 5.2288 --3.7707 -20.9565 5.39289 --3.54129 -21.611 6.11262 --3.97816 -20.9457 6.67117 --4.61667 -21.1458 6.03375 --5.25223 -20.6076 5.487 --5.94805 -21.2153 5.10035 --5.70048 -22.0811 5.67156 --6.33136 -22.1884 6.45026 --6.91692 -21.5898 5.91666 --7.08882 -20.721 5.48752 --8.10577 -20.9242 5.31144 --8.4604 -21.5184 4.53969 --8.96983 -22.1018 3.89692 --8.65451 -21.5178 3.14012 --9.12891 -22.0878 2.42662 --8.53697 -22.3703 1.75747 --7.92905 -21.9405 2.30111 --7.38358 -22.2354 1.46058 --7.21531 -23.2116 1.03767 --6.93468 -22.6684 0.2045471 --6.83464 -23.6305 -0.02034028 --6.34601 -24.4529 -0.1137839 --5.57126 -25.0974 -0.2584989 --5.76164 -24.7563 -1.2226 --4.82731 -24.6024 -1.53167 --4.07329 -23.9697 -1.66746 --4.4549 -23.4143 -0.9210209 --5.17098 -23.1646 -0.2840259 --4.72227 -23.1454 0.6649081 --4.89059 -23.8285 1.37573 --4.3018 -23.9364 2.23492 --3.73559 -23.9816 1.3695 --3.49921 -23.3683 2.11781 --3.2218 -22.5715 2.60663 --3.02093 -21.5526 2.62711 --3.27769 -21.1495 1.74452 --4.19353 -21.5198 1.80137 --4.98661 -21.3389 1.2447 --5.07125 -21.662 2.17646 --4.9736 -22.0679 3.13657 --4.69462 -21.168 3.57214 --5.4142 -20.4649 3.27682 --6.36537 -20.2916 3.5088 --6.52459 -21.1085 3.05845 --7.14308 -21.8327 2.96512 --6.74055 -22.7726 2.96186 --6.86088 -23.7463 3.01942 --7.68546 -24.3396 3.12521 --8.09746 -23.7225 3.78533 --9.05604 -23.7312 4.04863 --8.95118 -23.1503 4.82985 --8.10779 -22.7169 4.87095 --7.44445 -22.0167 4.83097 --7.00109 -21.9933 3.90778 --6.20854 -22.0169 4.48577 --5.33882 -22.4997 4.69913 --5.11932 -23.3828 4.47648 --5.30212 -24.1704 5.05825 --5.85597 -23.6783 5.70885 --5.46185 -23.5175 6.58709 --4.90568 -23.8177 7.39632 --3.91829 -23.6624 7.22205 --4.06289 -23.1849 6.3398 --4.50825 -23.8857 5.86248 --3.54578 -24.1423 6.19555 --3.07496 -24.3642 7.07094 --2.75904 -25.2549 7.13063 --1.90983 -24.7458 7.32603 --2.04389 -24.413 8.2905 --1.17183 -23.8594 8.16639 --1.09149 -24.292 9.09553 --1.09729 -25.1514 8.53163 --0.284908 -25.6728 8.23479 --0.859386 -26.1114 7.53383 --0.349544 -26.0197 6.60742 --0.152157 -26.3561 5.75123 -0.305957 -25.5013 5.44341 -0.639955 -24.6453 5.0958 -1.45373 -24.1497 5.34998 -1.64969 -25.0663 5.63504 -2.41328 -25.2337 6.32573 -2.55264 -26.158 6.60078 -2.05596 -26.8893 6.99865 -1.12335 -27.1869 7.23222 -0.23524 -27.2218 7.58881 --0.48757 -27.5351 8.20561 --0.006572685 -26.6311 8.53369 -0.716113 -26.635 9.18025 -0.77614 -27.1397 10.0469 -1.05652 -26.4782 10.7392 -0.656988 -25.9826 11.4098 --0.216678 -25.4904 11.557 --0.481458 -25.4373 12.4948 -0.03084727 -25.2949 13.2875 --0.573587 -25.9575 13.6867 --0.200951 -26.6732 14.2632 --0.733612 -27.5667 14.4088 --0.233464 -27.5595 15.2468 --1.1828 -27.4525 15.6123 --1.12796 -27.4415 16.5979 --0.502434 -27.7334 17.3217 --0.700554 -27.3487 18.2064 --1.00912 -26.6588 17.539 --0.987297 -26.1222 18.3746 --1.59682 -25.3207 18.0438 --1.62191 -25.0287 17.0786 --2.10594 -25.2279 16.2842 --1.60907 -24.6897 15.639 --0.876122 -24.1887 15.2298 --1.44249 -24.1263 14.4007 --0.56479 -23.7399 14.1555 -0.110963 -23.5695 14.8308 -1.06158 -23.272 14.5201 -1.4566 -24.1711 14.4872 -2.37447 -24.4431 14.1512 -2.63715 -23.891 14.9731 -3.46508 -23.3658 14.543 -2.96624 -22.7441 13.9468 -3.76553 -23.334 13.6281 -3.79808 -24.2525 13.2187 -3.52321 -24.0009 12.2259 -2.584 -23.6272 12.4786 -1.67907 -23.4555 12.6389 -1.1521 -23.494 13.4485 -1.11797 -24.3445 12.8297 -1.54844 -24.463 11.9369 -1.61891 -24.8841 11.0267 -2.53561 -25.2605 11.344 -2.78562 -25.5501 10.427 -3.76353 -25.6907 10.5259 -3.55617 -25.2277 9.58969 -3.36987 -24.8313 8.67574 -4.14012 -25.1806 8.07 -5.14181 -24.8987 7.87121 -5.9522 -25.4974 8.04003 -6.85831 -25.3212 8.53151 -6.86585 -26.2808 8.60469 -6.44395 -27.1857 8.3371 -6.33149 -27.9985 8.89513 -6.85272 -28.7764 9.26474 -6.62253 -28.1513 10.0319 -5.75778 -28.4818 9.90541 -5.38957 -27.8654 10.5222 -4.62468 -27.7613 9.78821 -3.94717 -27.963 9.12652 -3.93444 -26.9711 9.13797 -3.5934 -27.0736 8.20688 -3.42462 -26.7948 7.2389 -4.06156 -27.0662 6.50515 -3.28864 -27.1677 5.90157 -2.46353 -27.8413 6.17879 -1.93009 -27.5067 5.43119 -1.59997 -28.276 5.90894 -0.83552 -28.9152 6.26924 -1.24913 -29.5007 6.99391 -1.29642 -30.4602 7.08401 -1.49843 -30.114 7.99986 -2.30709 -29.6166 8.27328 -1.57615 -29.3501 8.9327 -1.61161 -28.7752 9.73419 -2.12376 -28.071 10.167 -1.63044 -28.0531 11.0027 -0.734307 -27.9152 10.6489 -0.807459 -28.3035 11.5567 -0.461584 -27.6263 12.2163 -1.35438 -27.8603 12.5701 -1.28963 -26.8496 12.3417 -2.01349 -27.1638 11.7205 -2.46607 -26.4398 12.1324 -1.93959 -25.8992 12.7972 -2.3566 -26.2365 13.6592 -3.33544 -26.2754 13.6219 -4.08726 -26.0701 14.2603 -4.20604 -26.9552 14.7261 -4.70396 -26.2083 15.3324 -5.65204 -26.0619 15.6366 -5.54673 -25.6003 16.5173 -5.54423 -24.614 16.6007 -5.83167 -24.7577 15.6306 -5.20853 -24.082 15.1549 -6.1222 -24.058 14.9134 -6.66397 -23.5562 14.1941 -6.68759 -23.04 15.116 -6.32235 -23.0095 16.0716 -6.13542 -22.0236 16.323 -6.78645 -22.0278 17.049 -6.33427 -22.6708 17.7244 -6.06887 -23.3432 18.4467 -5.32258 -23.4648 19.1422 -4.37887 -23.7634 19.4548 -3.8784 -24.5617 19.2538 -4.27229 -24.7232 20.1783 -3.42339 -24.3393 20.5526 -3.36913 -25.3153 20.3022 -2.87804 -25.5863 21.1708 -2.09713 -25.8004 21.7505 -2.43605 -26.3985 20.9227 -3.1334 -26.8931 20.4288 -4.10975 -26.6882 20.3058 -3.85087 -26.2267 19.4088 -2.90517 -26.5396 19.2663 -2.29152 -25.7341 19.1811 -2.92481 -24.9178 19.0206 -2.38267 -24.1762 19.4055 -2.94325 -23.7052 18.8028 -3.24194 -22.8151 18.4434 -3.82621 -22.7165 17.5647 -3.41857 -22.1278 16.8592 -2.54716 -21.846 16.4648 -2.09006 -22.536 15.859 -1.45522 -22.2497 16.5675 -1.68968 -23.1552 16.8379 -0.887876 -23.7107 16.6331 -0.399985 -22.9812 17.0319 --0.31213 -22.3248 16.8222 -0.163992 -22.7612 16.0343 -0.174185 -22.1584 15.2372 --0.810391 -21.8673 15.1964 --0.48581 -22.0679 14.3025 --1.3678 -22.4179 13.7687 --1.1562 -21.6924 13.147 --0.78409 -20.8726 13.575 -0.09470097 -21.3602 13.5353 -0.777126 -21.9583 13.7832 -0.44622 -22.7062 13.2566 --0.03000863 -23.3829 12.7188 --0.610865 -23.7343 12.0372 --1.55232 -24.1415 12.1249 --2.30107 -24.3469 11.5733 --2.523 -24.5548 12.5104 --2.58265 -24.3953 13.4867 --2.83629 -23.497 13.3208 --2.25993 -23.4314 14.1756 --2.13969 -22.7912 14.9809 --2.15603 -23.3361 15.8462 --2.79124 -23.2592 16.6183 --3.59935 -23.6207 17.0977 --3.89708 -23.5245 18.059 --3.3101 -22.747 17.9856 --2.44118 -22.3407 18.0574 --2.15803 -21.4529 18.0049 --1.90881 -21.0118 18.8369 --1.13707 -21.5799 18.9824 --0.484177 -21.4616 19.7388 -0.01251117 -21.727 20.5728 -0.161859 -22.6651 20.8715 --0.03410003 -23.6637 20.9497 -0.52687 -24.5226 21.0192 -0.532925 -25.442 21.5028 --0.472655 -25.446 21.4809 --1.37446 -25.7227 21.1811 --1.46507 -25.8269 22.1564 --1.2881 -24.8042 22.0565 --1.62893 -24.4157 21.1819 --1.85474 -25.0453 20.3475 --2.36318 -25.8979 20.1873 --3.16894 -25.2585 20.4277 --3.57156 -24.4207 20.4528 --4.54503 -24.4209 20.2405 --5.52895 -24.3369 20.3074 --6.37144 -24.9365 19.9056 --6.9838 -24.5353 19.2033 --7.24008 -23.5232 19.2774 --7.07351 -22.6728 18.7672 --8.02285 -22.4234 18.8033 --8.23905 -23.3358 19.0896 --9.14556 -23.6939 19.0285 --8.73742 -24.5376 18.6243 --9.51019 -25.2223 18.718 --9.70246 -26.1939 18.6072 --10.708 -26.3182 18.7596 --11.6716 -26.4342 18.3661 --12.4937 -27.081 18.4881 --11.9714 -27.8286 18.9425 --11.5439 -28.6414 19.2627 --11.4074 -29.1572 20.089 --10.4892 -29.3092 20.3638 --10.5159 -29.0347 19.4368 --10.5257 -30.02 19.3037 --10.6489 -29.6384 18.3807 --11.0138 -28.9419 17.7084 --10.1331 -28.7683 18.3149 --9.3416 -28.5523 17.6763 --9.6858 -28.0625 16.9398 --9.24671 -27.7551 16.14 --9.54019 -27.8586 15.2271 --10.1879 -27.2647 15.7918 --10.0849 -26.8799 16.7249 --9.31915 -26.5037 16.2415 --8.97102 -26.6635 15.2804 --9.14834 -26.2854 14.3889 --8.23188 -26.3753 14.4552 --7.84262 -27.2627 14.7027 --8.06001 -27.8947 14.0239 --7.45887 -28.5814 14.3882 --7.00771 -28.6853 13.5042 --6.53022 -28.1486 12.8046 --5.62054 -28.2274 13.3704 --5.06215 -27.7064 12.6767 --5.81477 -26.9588 12.6801 --5.14186 -26.7293 11.8991 --5.03935 -26.3616 12.8136 --4.9154 -26.3598 13.7381 --4.08197 -26.0099 14.2226 --3.46725 -25.4384 14.8404 --4.27884 -24.9136 14.7485 --5.10321 -24.8342 15.27 --4.42001 -24.4131 15.8104 --4.79508 -24.4356 16.7017 --5.53575 -23.7539 17.033 --5.7501 -23.6396 18.0262 --5.94048 -22.6733 17.98 --6.52284 -22.9874 17.2244 --6.44533 -22.2642 16.5577 --7.15121 -21.8054 16.0598 --6.72604 -20.9542 16.5032 --7.46794 -20.5757 15.9841 --7.19369 -19.8468 16.5603 --7.88099 -20.1815 17.2086 --7.60257 -19.6976 17.9871 --6.74804 -19.4884 18.4008 --6.03555 -19.7087 18.9722 --5.38873 -19.1204 19.3274 --5.78765 -18.318 18.8767 --5.06561 -17.8807 19.4545 --4.25904 -17.2328 19.2205 --3.92603 -16.5096 19.8651 --3.1054 -15.8943 19.6587 --2.64585 -16.6987 20.12 --3.28847 -16.8075 20.826 --3.7815 -17.6139 21.1534 --4.44437 -17.1303 20.6506 --5.13194 -16.4811 21.0998 --5.70077 -16.4709 20.3017 --6.51383 -15.8338 20.1565 --7.46278 -15.5791 20.0643 --7.27834 -15.6984 19.0724 --6.78736 -16.4565 18.6168 --6.44325 -15.6733 18.1997 --5.93119 -14.8477 18.4148 --5.39244 -13.9372 18.3976 --5.71618 -13.5547 19.2177 --5.50961 -12.5173 19.1616 --5.25301 -12.0544 18.3319 --4.53676 -11.6754 17.8329 --4.85151 -11.9309 16.9261 --5.03605 -12.6697 16.2686 --5.87721 -13.2378 16.0872 --6.41311 -13.2366 16.8715 --7.23485 -12.6469 17.2036 --7.42276 -13.2718 17.858 --7.8791 -14.2312 17.8216 --8.79398 -13.8059 17.6695 --9.30439 -14.4913 17.084 --9.09481 -13.635 16.5333 --9.72135 -13.9192 15.7891 --10.4781 -13.3417 15.5439 --10.6267 -13.9545 16.2763 --11.5079 -14.2793 16.7263 --11.1142 -14.6404 17.5589 --10.528 -14.7966 18.3273 --9.70582 -15.2743 18.5442 --10.1866 -16.2123 18.4838 --10.165 -17.0995 19.0494 --11.0962 -17.4082 19.3316 --10.4385 -18.0636 19.2244 --11.298 -18.6121 19.2929 --11.2919 -18.3803 20.3298 --10.6828 -18.4118 21.1192 --10.7422 -17.4101 21.0978 --11.2026 -17.4099 21.9795 --12.1396 -17.1143 21.7081 --12.4634 -16.5833 22.473 --12.5368 -15.5895 22.6296 --11.5426 -15.7873 22.5737 --11.8052 -15.9041 21.6364 --11.2329 -16.1212 20.8557 --10.7455 -16.132 20.041 --11.6815 -16.2169 19.7123 --12.0337 -16.1453 18.7399 --12.6742 -16.5683 18.1314 --12.0149 -16.8951 17.393 --12.438 -16.3624 16.7644 --11.5579 -16.6103 16.3077 --10.6908 -16.2303 16.5427 --10.0058 -15.6926 16.8669 --9.19448 -15.968 16.2911 --9.44073 -15.7699 15.3374 --9.67662 -16.6259 14.8305 --10.3851 -16.3487 14.2622 --10.8591 -16.4952 13.3854 --11.5681 -17.2469 13.6592 --11.9074 -18.1433 13.8545 --11.8994 -18.381 12.9376 --11.4135 -18.4116 12.1058 --10.8809 -17.9966 12.81 --10.2183 -18.6004 13.3459 --9.86835 -19.1208 14.1503 --8.87507 -19.144 13.9304 --8.05983 -18.578 13.9249 --8.09784 -17.7121 14.4711 --8.60621 -16.807 14.6001 --8.4019 -17.1634 15.4354 --7.62568 -16.4589 15.5323 --7.66705 -15.8741 16.3795 --7.60255 -16.1253 17.365 --7.76913 -17.1362 17.3297 --7.54774 -17.6674 18.131 --7.98511 -17.1014 18.8467 --7.28034 -17.1813 19.5231 --7.96595 -17.9258 19.5959 --8.26694 -17.7012 20.5269 --8.05197 -18.1396 21.4358 --7.30349 -17.5781 21.1136 --7.28509 -17.449 22.091 --7.58323 -16.9566 22.892 --7.5624 -16.3028 22.0871 --7.07354 -15.7103 22.6975 --7.76889 -15.4759 23.4416 --8.2801 -15.6595 24.3045 --8.19737 -16.0739 25.2486 --8.04954 -17.0596 25.3942 --8.51606 -17.8368 25.7287 --8.62742 -18.4899 26.5581 --9.38812 -18.2545 27.1518 --8.75255 -18.8434 27.599 --8.66947 -19.7066 27.1025 --8.35385 -20.7039 27.2569 --8.5254 -20.6776 26.3212 --9.16916 -21.3531 26.0486 --9.68347 -20.5781 25.6684 --9.93035 -20.9536 24.7293 --9.31292 -21.4752 24.0775 --9.11485 -20.781 23.3248 --8.65679 -20.2238 24.0518 --7.66083 -20.016 23.9571 --7.91193 -19.0385 23.8127 --7.6372 -18.5029 24.5857 --8.27473 -19.0409 25.1389 --7.68575 -19.7244 25.6739 --6.68931 -19.6899 25.4424 --6.8236 -20.6117 25.9194 --5.86874 -20.1621 26.0383 --5.47412 -20.5625 26.8344 --4.71573 -20.7621 26.1404 --4.56754 -19.7668 26.3823 --3.98006 -20.2297 27.0652 --3.92964 -19.2061 26.9898 --4.89529 -18.9113 27.0637 --5.10632 -17.9097 27.1824 --5.5715 -17.2045 26.6137 --4.84944 -16.7634 26.1001 --3.94242 -16.6438 25.7508 --3.14103 -16.4021 25.2192 --3.35132 -15.7486 25.9304 --2.76775 -15.3024 25.2748 --2.17604 -14.5139 25.1945 --1.70435 -13.895 24.5228 --1.26579 -14.5957 23.966 --0.48509 -14.7577 23.431 --0.272772 -15.4431 24.1348 -0.103813 -15.5876 25.0554 --0.369081 -14.7419 25.2415 --1.07511 -14.5062 25.8214 --1.08398 -15.5327 26.0883 --2.05371 -15.324 26.3184 --2.45094 -15.1741 27.2699 --2.61954 -15.0977 28.2162 --2.97413 -15.4522 29.1344 --3.06894 -15.9939 29.931 --2.61721 -16.776 29.5453 --3.23666 -16.4799 28.8108 --2.73721 -16.3844 27.944 --3.59764 -15.9838 27.7563 --3.83091 -15.3349 26.9642 --3.68725 -14.3879 26.6733 --3.57378 -13.4284 26.3879 --3.74693 -12.4219 26.273 --3.99801 -12.4045 25.2997 --4.73538 -13.138 25.0926 --5.04249 -13.6616 25.9451 --5.08535 -14.4448 26.5524 --5.75517 -14.0775 27.0102 --5.59186 -13.617 27.8681 --5.20866 -14.6125 27.9267 --6.11328 -14.9814 28.073 --6.39469 -14.2661 28.7306 --7.0818 -13.5561 28.4887 --6.44385 -13.2595 27.8282 --7.42289 -13.2061 27.5456 --7.94154 -14.0528 27.4468 --7.64038 -13.9516 26.5447 --8.18159 -14.0816 25.6834 --8.63178 -14.5505 24.9002 --9.43736 -14.7685 24.396 --9.76875 -15.5633 23.9243 --10.1182 -16.3703 23.4132 --10.6146 -17.2777 23.4551 --11.2882 -17.9909 23.3277 --11.995 -18.2389 22.6706 --11.4503 -19.0615 22.5932 --11.232 -19.647 23.3482 --11.7662 -20.1125 22.6946 --10.9726 -20.7058 22.2877 --10.5666 -20.7442 21.365 --11.4259 -20.5239 21.4039 --11.9979 -19.6795 21.652 --12.7592 -18.9781 21.6011 --13.2415 -19.7656 21.3758 --13.1434 -19.2594 20.4534 --12.1236 -19.2168 20.44 --11.8405 -19.8443 19.7302 --12.5574 -20.0584 19.0178 --13.2557 -20.7334 19.3396 --14.2063 -20.8814 19.2499 --14.6876 -20.0991 19.6854 --14.2323 -20.0109 20.5348 --14.689 -19.8672 21.4413 --14.309 -19.1562 22.0289 --14.4431 -18.5881 22.9321 --14.3278 -19.5094 23.3333 --14.1228 -19.3539 24.3298 --14.5235 -20.0491 25.0076 --14.3519 -19.1686 25.3429 --14.2934 -19.5688 26.2989 --15.2791 -19.6515 26.4714 --15.2584 -19.3511 27.4474 --15.5372 -18.4223 27.1582 --15.513 -17.4517 27.2419 --14.9016 -16.7657 27.5097 --14.176 -16.3833 28.0416 --13.8883 -16.2869 28.8918 --14.6883 -16.8679 28.8448 --15.1372 -17.7551 29.122 --15.8524 -17.2092 28.5187 --16.3952 -16.5583 27.9363 --16.5391 -16.6507 26.9058 --16.7358 -15.7097 26.6077 --16.1617 -15.961 25.8889 --15.6037 -15.2783 26.2909 --15.3217 -14.9598 27.2333 --14.8587 -14.9614 28.1458 --15.0774 -14.1763 28.7593 --15.2979 -13.2778 29.0163 --16.0244 -12.7038 29.3932 --16.9587 -12.9738 28.9447 --16.7835 -12.0703 28.6068 --17.4411 -11.9027 29.4084 --17.8886 -11.5403 28.6411 --17.3513 -10.8472 28.2815 --16.8358 -10.4771 27.5794 --16.7526 -9.47209 27.6357 --16.6165 -8.46407 27.6533 --17.1518 -7.5669 27.811 --17.1646 -6.70497 27.3267 --16.4303 -6.02934 27.308 --16.4266 -6.54797 26.4411 --16.0054 -6.89585 25.6954 --15.0374 -6.84129 25.4815 --15.0911 -6.06164 26.0504 --14.4521 -5.40231 25.703 --13.9652 -4.55283 25.2846 --14.9797 -4.31418 25.4686 --14.9092 -4.07382 24.5592 --14.7151 -3.21017 24.9593 --14.5621 -2.4174 25.5106 --14.973 -1.89718 26.3119 --15.9683 -1.71531 26.3502 --16.9596 -1.47679 26.1897 --16.7071 -0.5897181 25.8218 --16.0002 -0.4847961 25.1537 --16.6024 -1.28446 24.9286 --17.0393 -1.74433 24.1344 --17.0457 -2.69663 23.863 --17.1312 -3.58911 24.3428 --16.6889 -4.00914 23.5284 --15.8246 -3.46588 23.6833 --15.67 -3.50121 22.7003 --16.427 -2.95036 22.3833 --17.0308 -3.49368 21.8502 --17.7311 -2.89337 21.4696 --18.737 -2.61047 21.2764 --18.275 -2.79591 20.3799 --18.8206 -3.64982 20.5265 --19.6051 -3.75862 19.8246 --20.3738 -3.61352 19.2042 --20.6824 -2.66151 19.3487 --21.4669 -3.03126 19.8227 --22.0037 -3.58308 20.534 --21.3179 -4.28817 20.583 --20.4879 -4.59355 21.0812 --20.6328 -4.30987 22.0609 --20.6024 -3.90417 22.9094 --21.2951 -4.02918 23.5881 --21.584 -4.67228 24.3601 --21.3234 -4.40695 25.2496 --20.375 -4.69147 25.1209 --19.7256 -5.4119 25.037 --19.1675 -5.1292 24.2648 --19.7328 -4.3966 23.9174 --19.7064 -4.95229 23.097 --19.7359 -5.09788 22.1259 --19.391 -4.75572 21.2171 --18.8103 -5.5442 21.2532 --18.4147 -6.30364 20.7949 --18.8577 -7.01715 20.2805 --18.5467 -7.50618 19.5048 --17.9568 -7.65583 20.2486 --17.487 -8.54174 20.4205 --16.7588 -8.98013 19.8326 --16.5758 -8.00815 19.5956 --16.2571 -7.0243 19.6966 --16.0143 -6.31483 18.9925 --15.2344 -6.00696 18.3795 --14.4323 -6.05816 17.8213 --15.2716 -6.30961 17.2729 --15.9724 -6.95308 17.2688 --16.8955 -6.59841 17.1697 --17.7682 -7.30675 17.2205 --18.5367 -7.49246 17.8403 --18.2989 -8.34145 17.3868 --17.337 -8.57548 17.1086 --16.5474 -8.93688 16.7022 --16.6185 -9.15321 17.662 --16.5483 -10.0871 17.2301 --17.1672 -10.7683 17.6011 --16.3082 -11.1802 17.7183 --15.9479 -11.6197 16.8738 --15.1189 -11.0084 17.0329 --14.7565 -11.9251 16.7229 --13.7592 -12.1883 16.905 --14.2061 -13.0513 16.5453 --14.9642 -13.0271 17.0654 --15.2854 -13.5587 16.3513 --15.8904 -14.0551 16.9848 --16.0984 -14.8679 16.4998 --16.8958 -15.3377 16.8462 --17.4431 -14.6573 17.3816 --17.8947 -13.835 17.1725 --18.8192 -13.9604 16.7034 --19.613 -13.5918 16.3105 --20.3084 -13.6606 16.9341 --20.2769 -14.6266 16.6566 --21.2026 -14.9576 16.8346 --21.3421 -15.259 15.9106 --21.8675 -14.5042 15.4322 --21.2252 -14.3667 14.6204 --20.2483 -14.3586 14.2852 --20.1064 -13.3779 14.3925 --20.1835 -13.0456 15.2669 --20.515 -12.3431 15.9907 --20.2812 -11.5879 15.462 --21.2773 -11.3453 15.0964 --21.7985 -10.6008 15.445 --21.4939 -10.7128 16.3995 --20.692 -10.2363 16.9441 --20.654 -9.77944 17.8815 --21.5376 -10.1128 18.1064 --22.0979 -10.9348 18.1857 --22.6792 -11.6444 18.6224 --22.5154 -12.2933 19.4096 --22.5723 -11.7236 20.2381 --23.2694 -12.1977 20.8684 --22.4455 -12.7398 20.9281 --23.1573 -13.1984 20.4309 --23.3559 -13.9609 19.7631 --23.2379 -13.2547 19.1031 --23.4759 -13.8726 18.3867 --24.4327 -13.8269 18.656 --25.4578 -13.6325 18.8294 --25.5707 -13.6451 19.8314 --24.9504 -12.9648 20.2063 --25.1186 -12.0285 20.4371 --25.9551 -11.5178 20.3335 --25.876 -10.9292 21.0863 --25.2456 -10.4434 21.6051 --24.9783 -11.4033 21.5771 --24.4422 -12.192 21.7103 --23.6387 -11.5575 21.7145 --23.4415 -10.8955 20.9646 --23.0785 -10.461 21.8559 --23.1605 -9.87577 22.6797 --23.0962 -10.4397 23.4798 --22.6508 -11.1436 22.9126 --21.876 -11.4645 23.4086 --21.7159 -11.6546 24.3664 --21.2289 -12.3501 24.8992 --20.9433 -11.468 25.3777 --21.4905 -10.7767 25.8702 --21.303 -10.5342 26.7716 --20.433 -10.9788 26.8105 --20.1955 -10.2023 26.1829 --19.4408 -10.3201 26.8463 --19.0637 -9.44911 27.1705 --19.5797 -8.90732 26.4761 --20.497 -8.6222 26.6891 --20.7885 -7.82599 26.2452 --21.4229 -7.92819 25.425 --21.7291 -7.05132 25.0931 --22.4997 -7.40124 25.683 --22.6616 -7.59947 24.7542 --22.5917 -7.12027 23.9675 --22.4931 -7.4293 22.9852 --23.2204 -7.22561 22.3092 --22.7929 -6.70239 21.5699 --22.7681 -6.3387 20.6226 --23.4158 -6.76184 19.9514 --23.3657 -5.80011 19.8908 --23.8214 -5.03201 19.5487 --24.2249 -5.57196 18.8657 --24.8174 -5.87683 19.675 --25.5617 -5.95881 20.2926 --24.9291 -5.93948 21.0136 --24.0678 -5.71726 21.4522 --23.7052 -5.66963 22.3666 --23.071 -5.13882 21.9123 --22.9869 -5.02625 22.9209 --22.3019 -5.75401 22.8445 --21.5147 -6.27022 23.0202 --20.8394 -6.72651 23.6688 --20.303 -7.46143 24.0319 --19.3662 -7.30051 24.4012 --19.4187 -7.23002 25.3772 --18.6602 -7.79517 25.0335 --18.1273 -8.58633 25.0186 --17.3517 -8.9683 24.5408 --17.0837 -9.64125 23.7853 --16.1265 -9.96092 24.0671 --15.3586 -9.4639 23.7846 --15.624 -9.09088 24.6663 --15.8706 -8.26117 24.1895 --16.2806 -7.55833 24.6397 --16.2503 -7.04426 23.8273 --16.1328 -6.62698 22.8536 --16.8318 -6.23575 22.2791 --16.8299 -5.34595 21.8877 --15.9808 -4.87865 21.863 --15.4175 -5.65394 22.0081 --15.0505 -6.44001 22.4856 --14.84 -5.72865 23.0758 --13.8677 -6.15882 23.0146 --13.1397 -5.98502 22.282 --13.0941 -5.12391 21.793 --13.5292 -5.67529 21.044 --13.7913 -6.60061 21.0412 --13.6184 -7.23404 20.2868 --13.1319 -7.88142 20.9542 --12.3106 -7.98622 21.4035 --12.1476 -7.80767 22.3451 --12.3106 -8.33743 23.1602 --11.3976 -8.19743 23.4937 --10.6271 -7.77336 23.0571 --11.2756 -6.9686 22.9895 --12.3022 -6.74315 22.9404 --12.8889 -7.44288 23.2993 --12.1911 -6.94348 23.9019 --11.522 -7.4256 24.4598 --10.8649 -7.58938 25.1334 --10.8823 -8.45499 24.7193 --9.92946 -8.64666 24.8669 --10.0608 -9.18774 25.7178 --9.26556 -9.6382 25.3365 --8.475 -9.34272 25.8805 --8.87636 -8.43431 25.9445 --8.54313 -8.44303 25.0122 --8.68253 -7.54128 25.3381 --8.5132 -7.146 24.3579 --9.35516 -6.59228 24.4788 --8.84671 -6.39116 23.6097 --7.99895 -6.35855 23.0846 --7.88448 -6.88183 22.19 --6.89793 -6.75182 21.8784 --6.26864 -6.99816 22.6544 --6.68149 -7.77815 22.9729 --7.3633 -8.06454 23.6666 --7.97337 -7.39204 23.2191 --8.63881 -7.92766 23.661 --8.99322 -8.76848 24.095 --9.76219 -9.4128 24.0899 --9.72335 -10.2925 23.6721 --10.5807 -10.7911 23.7854 --10.9255 -10.7031 24.7423 --10.5605 -10.4276 25.6299 --10.6524 -10.427 26.6021 --10.7348 -11.4241 26.3535 --11.1754 -12.3096 26.5236 --11.3409 -12.2899 25.4973 --11.0069 -13.0497 24.8685 --9.99027 -13.0507 25.0812 --9.43625 -12.2813 24.7316 --8.64563 -12.4617 25.2939 --8.55912 -13.1647 24.568 --8.56346 -13.3295 23.5321 --8.07098 -13.5159 22.661 --7.75684 -12.5524 22.8464 --7.78074 -11.5666 22.7628 --8.6118 -11.2963 22.3509 --7.96638 -10.4891 22.3557 --8.72854 -10.157 22.8887 --9.58592 -9.99251 22.368 --9.54366 -9.85945 21.3744 --8.62648 -9.41592 21.0322 --8.72938 -10.3802 21.3882 --7.84309 -10.6841 21.1092 --7.89715 -10.112 20.3013 --7.01173 -9.67758 20.638 --6.25085 -9.31552 21.1516 --6.77076 -8.44659 21.2927 --6.58973 -8.54534 20.3003 --6.52735 -7.98891 19.4617 --6.77199 -7.62752 18.5687 --6.95144 -7.00528 19.3177 --6.69129 -6.03699 19.4183 --5.9621 -5.98704 20.2022 --5.25744 -5.3858 19.6458 --5.87893 -5.20311 18.8712 --6.47162 -4.47113 18.5365 --6.88199 -3.91654 17.8393 --7.23761 -4.80785 17.5495 --8.12624 -4.51024 17.9324 --9.07345 -4.75816 18.1272 --9.66788 -5.51897 17.7675 --10.5639 -5.08309 17.5697 --10.0731 -4.76253 18.4181 --10.1913 -4.7029 19.4439 --10.6915 -5.51886 19.416 --10.0917 -6.15035 19.8272 --9.50178 -6.88919 20.1233 --8.52426 -7.14324 19.7996 --8.45161 -6.97396 18.7867 --8.81078 -7.07562 17.8277 --8.38704 -7.76464 17.2272 --8.80422 -7.62946 16.3327 --8.39979 -7.93653 15.4825 --8.05114 -8.82905 15.4812 --8.28114 -9.75574 15.1497 --8.97959 -9.36762 14.5247 --9.89542 -9.34574 14.871 --9.73039 -8.91341 15.7845 --10.3752 -8.87255 16.5613 --10.3599 -7.86416 16.3597 --11.3265 -7.84972 15.8942 --12.3186 -7.72608 16.2106 --12.9499 -6.92321 16.2028 --12.7351 -7.15484 17.186 --12.8097 -7.89174 17.9096 --12.7746 -7.91037 18.9275 --13.5501 -8.56062 18.8628 --14.3495 -8.80163 19.2871 --14.9009 -9.14188 20.0401 --14.5734 -9.85185 20.7145 --13.8939 -10.048 20.0459 --13.3633 -10.4018 19.1655 --12.4734 -10.7407 18.7963 --12.0398 -11.6115 18.8743 --12.4961 -11.6901 19.7345 --13.1879 -12.2574 20.2301 --13.9948 -12.1687 19.8259 --14.539 -12.1786 20.6512 --15.2155 -12.105 21.3049 --14.4407 -11.4568 21.5728 --14.9724 -10.6056 21.3467 --15.055 -10.6173 22.3641 --14.9821 -11.4167 22.8041 --15.94 -11.372 23.1827 --15.974 -12.2738 22.7926 --16.2737 -13.1435 23.1906 --17.1505 -13.0583 22.8491 --17.023 -14.018 22.7491 --16.9612 -14.9577 22.3334 --16.6308 -15.6678 22.8782 --16.543 -15.4906 23.8701 --15.6579 -15.2354 23.6288 --15.3509 -14.233 23.7797 --14.5266 -13.8087 24.1113 --13.619 -13.6441 23.6613 --13.4555 -12.7003 23.7173 --14.0966 -11.9588 23.7972 --14.4793 -12.2022 24.6443 --15.4839 -12.3055 24.9095 --15.8294 -11.3123 24.9249 --15.4906 -10.4806 25.4167 --14.7888 -9.90048 25.1738 --14.8462 -10.4824 24.3447 --13.8945 -10.2966 24.6139 --13.3354 -10.6145 25.4171 --13.5112 -9.60895 25.2843 --12.6915 -9.31112 24.8737 --12.0937 -9.68026 25.633 --12.1601 -10.2951 26.3733 --11.8913 -10.5554 27.3399 --12.6401 -11.2411 27.111 --12.7128 -11.8584 26.3429 --13.0572 -12.6683 25.8101 --12.7667 -13.07 26.7037 --13.7584 -13.1668 26.9926 --13.3018 -13.2807 27.85 --13.7195 -12.7147 28.4569 --14.1759 -12.2872 29.2316 --13.6923 -11.4739 28.8769 --14.4353 -11.3904 28.1861 --14.6913 -10.4763 27.9851 --13.9752 -9.90171 28.2723 --12.9442 -9.9411 28.1352 --12.776 -9.98031 29.0935 --12.7506 -10.1391 30.0842 --12.592 -10.8268 30.7909 --12.4352 -10.5791 31.729 --12.706 -9.72422 31.2908 --12.4446 -8.84752 31.7444 --12.4602 -7.89314 31.4568 --11.8107 -7.82755 30.6483 --11.4676 -6.85624 30.7978 --11.2739 -6.17709 30.1011 --10.3384 -6.47646 29.9639 --10.8872 -7.25832 29.5934 --10.7392 -7.92567 30.3007 --10.9245 -8.52177 29.5084 --10.4337 -8.11911 28.7592 --10.5782 -8.1771 27.7933 --11.3223 -8.11876 27.1622 --11.1668 -7.47903 26.4067 --11.8484 -6.97418 25.9909 --12.7121 -6.95536 26.4379 --12.2262 -6.11749 26.6943 --12.7724 -5.32829 27.0418 --13.0548 -4.65336 26.3032 --13.1012 -4.18886 25.3584 --12.4986 -4.75048 24.8162 --11.7017 -4.53946 24.2716 --12.0264 -3.64389 24.055 --12.0688 -3.92831 23.0334 --12.0435 -3.14987 22.4682 --11.3999 -2.6444 23.0745 --11.4227 -2.59358 24.0787 --11.3753 -2.4753 25.0866 --12.2667 -2.06435 24.8185 --12.5848 -1.81631 23.8717 --12.0096 -1.68228 23.1234 --11.9091 -1.86169 22.1114 --11.0285 -2.25799 22.1598 --10.559 -1.57914 21.5817 --10.8128 -2.06642 20.7531 --10.4803 -3.02095 20.5875 --10.401 -3.59043 19.7656 --11.1343 -4.26348 20.0563 --12.0449 -4.4754 20.3364 --11.8838 -3.45458 20.6074 --12.4225 -2.91007 21.2617 --13.019 -2.74261 22.0016 --13.1923 -3.26322 22.7933 --14.2001 -3.46362 22.7229 --14.4232 -2.94191 21.9151 --14.9467 -3.18348 21.0548 --14.8441 -4.09531 20.7972 --15.5072 -3.69947 20.1486 --15.7368 -4.23401 19.3423 --16.1448 -4.05363 18.4323 --15.8052 -4.80459 17.8201 --16.3903 -5.46796 17.4357 --17.2901 -5.38252 17.1133 --18.0764 -5.23962 17.7126 --18.6074 -6.03023 17.9997 --19.2671 -6.6645 18.0932 --19.9199 -7.38276 17.883 --20.2001 -7.98733 18.6157 --19.8692 -8.67504 18.0391 --19.5243 -8.7733 19.0198 --20.3166 -9.23116 19.4277 --20.0842 -10.2228 19.5742 --19.4385 -10.2009 18.8354 --19.3343 -10.2716 17.8946 --19.1319 -11.0613 17.2941 --18.4564 -11.164 16.5692 --17.4024 -11.1156 16.6734 --17.3879 -11.131 15.6775 --17.9397 -10.4549 15.2394 --17.8559 -10.5041 14.2974 --17.9709 -11.3806 13.9071 --17.3818 -11.961 13.2727 --16.5816 -12.5189 13.7007 --15.7899 -12.0165 14.0791 --14.8625 -12.0951 13.8824 --14.8263 -11.153 13.702 --15.4132 -10.6632 12.9975 --15.9967 -11.3467 12.5275 --16.2252 -11.0667 11.5492 --15.4034 -10.4851 11.2336 --15.7317 -9.8602 10.4954 --16.3598 -9.79076 9.69623 --16.6558 -9.47758 8.86158 --16.9034 -8.51422 9.16669 --17.1514 -8.18166 10.0722 --17.9136 -7.65713 9.7389 --18.4221 -7.54334 8.89693 --18.9739 -7.35429 8.04365 --19.5353 -7.78264 7.34318 --18.5828 -7.98184 7.05121 --17.5422 -8.01225 6.88422 --17.4067 -7.04716 6.9567 --17.7364 -6.22406 6.40823 --17.6647 -7.15582 5.95328 --18.0995 -7.3024 5.15454 --19.123 -7.40957 5.258 --19.3571 -8.4383 5.1358 --18.4206 -8.69245 5.04938 --18.8868 -9.18479 4.36119 --19.5662 -9.84982 4.68354 --18.928 -9.86664 5.36154 --18.1402 -10.3628 5.82505 --17.8677 -10.9856 6.57123 --17.2168 -11.2934 7.26523 --17.5769 -10.6648 7.99151 --18.2202 -10.5203 8.62465 --18.8863 -10.9446 7.97711 --18.6643 -11.6209 8.69037 --17.6858 -11.5833 9.06897 --18.169 -12.3931 9.43196 --17.2372 -12.8759 9.35416 --16.3767 -12.327 9.34308 --15.8093 -12.878 9.89257 --15.7391 -13.695 9.41949 --16.2584 -14.5249 9.02677 --16.4353 -13.7727 8.36688 --16.708 -13.2385 7.56292 --15.9808 -12.6088 7.33496 --14.93 -12.4963 7.4124 --14.0421 -12.7034 7.09583 --13.4657 -12.8725 7.81163 --13.2073 -13.4659 7.03725 --13.6635 -13.6677 6.10394 --14.5061 -14.1862 5.85012 --14.0589 -13.7359 5.13811 --14.3586 -13.5461 4.20289 --13.7307 -14.0883 3.65636 --14.2577 -13.3186 3.12609 --15.0485 -12.8493 2.95356 --14.815 -11.8899 3.16312 --15.5913 -11.3731 3.30834 --16.284 -10.6567 3.01516 --16.4799 -10.0128 3.72987 --17.4047 -10.3474 3.60083 --17.7145 -11.3193 3.40233 --17.8889 -11.2387 2.38898 --18.8365 -10.9893 2.35673 --19.2202 -10.0996 2.55681 --19.4736 -9.87045 3.48042 --19.5157 -8.9874 2.92432 --19.3594 -8.35047 3.72188 --18.479 -7.74866 3.74324 --18.0082 -7.04627 3.14702 --18.1096 -6.77018 4.10902 --18.4375 -5.89883 4.39956 --17.6916 -5.85959 3.76617 --16.8817 -6.07979 3.30263 --15.8755 -6.31547 3.34363 --15.3912 -5.6536 3.87336 --15.7007 -5.58853 4.81143 --16.0415 -6.30549 5.55861 --15.9028 -7.01093 6.18353 --15.2602 -7.67732 5.79662 --15.0215 -7.64629 4.79729 --14.8575 -7.63943 3.80743 --14.595 -8.07339 2.9713 --15.0289 -7.20545 2.80891 --15.5401 -7.64142 2.01924 --15.8021 -8.05141 1.16597 --14.953 -8.50671 1.52955 --15.6337 -8.84338 2.26251 --15.5121 -9.72314 2.86245 --14.924 -10.1041 2.13461 --15.6794 -10.7311 2.02913 --15.23 -11.6146 2.0006 --16.1379 -11.8946 2.00282 --16.7927 -12.3432 2.66807 --17.0449 -13.0291 2.02622 --17.262 -13.3969 1.08434 --17.7444 -13.7664 1.84922 --18.5771 -14.2984 1.54221 --19.2692 -13.788 2.00877 --18.8916 -14.1964 2.80971 --19.2573 -13.3565 3.25119 --18.8947 -12.5911 2.87434 --19.0372 -12.7262 1.92061 --19.078 -12.4863 0.9606911 --19.1666 -12.8393 0.01094332 --19.9425 -13.4201 0.02750622 --20.2017 -12.9685 -0.7489729 --20.5391 -12.0617 -1.12257 --19.5228 -12.2508 -1.02169 --18.878 -11.5984 -0.7495329 --18.4902 -11.0235 -0.1191279 --17.5753 -10.5778 -0.4269879 --16.6481 -10.484 -0.08099628 --15.9208 -11.115 -0.1107389 --14.9639 -11.0593 0.2473411 --15.2254 -10.352 0.9017971 --15.0128 -9.4141 0.5678031 --15.2243 -8.91337 -0.2213079 --14.4357 -8.41789 0.05288872 --14.9062 -7.61987 0.3556751 --15.3704 -6.75526 0.5436391 --16.1359 -6.4294 1.02381 --16.2401 -5.67312 1.58794 --16.8932 -6.14203 2.09978 --16.8832 -7.14329 2.07646 --17.0415 -8.13897 1.9131 --16.727 -8.93318 1.37605 --16.2795 -9.00624 0.4360171 --17.261 -8.83958 0.2443261 --17.9771 -8.35304 -0.2831419 --17.6254 -7.4618 -0.5650039 --17.058 -6.62278 -0.8506389 --17.2646 -5.65965 -0.6844559 --17.9705 -6.1158 -1.24358 --18.5333 -6.44615 -1.97525 --17.8681 -6.49678 -2.74695 --17.802 -6.795 -3.70499 --18.6053 -6.25349 -3.42826 --18.6125 -5.24346 -3.27733 --18.066 -4.79734 -4.01595 --18.8342 -4.17637 -3.85408 --18.9706 -4.51385 -4.79125 --19.3243 -5.21392 -5.4699 --19.8725 -5.99635 -5.39059 --19.1327 -6.65718 -5.3248 --18.3803 -7.34925 -5.48122 --18.3687 -8.37562 -5.30182 --17.5574 -8.11834 -5.78981 --17.2588 -7.27937 -6.20958 --18.0258 -6.83771 -6.68384 --18.0607 -5.93849 -6.21315 --17.1578 -6.29659 -6.45402 --17.7706 -5.60213 -6.99269 --17.6282 -5.12089 -7.88915 --16.6785 -5.10921 -7.94746 --16.2191 -5.84324 -7.60147 --15.6737 -5.69921 -8.49004 --14.9898 -5.07629 -8.69215 --14.2561 -5.69313 -8.94822 --13.3916 -5.14971 -9.01518 --12.55 -4.62941 -8.67044 --11.9107 -4.65164 -9.45559 --11.9755 -3.70739 -9.53065 --12.1684 -2.79261 -9.06541 --13.072 -2.85207 -9.46023 --13.0864 -3.44881 -8.60713 --13.9591 -3.26053 -9.14504 --14.1503 -3.92701 -8.36496 --14.9291 -3.70891 -8.95277 --15.2839 -3.53075 -8.05999 --16.2271 -3.41963 -7.76014 --17.1745 -3.52467 -7.36912 --17.462 -3.36917 -6.4266 --16.4947 -3.26251 -6.20248 --16.0781 -4.25785 -6.38463 --15.1869 -4.56692 -6.75814 --14.4118 -4.20819 -7.22915 --14.4164 -5.16593 -7.47513 --14.1406 -6.05357 -7.50263 --14.3648 -6.22788 -6.52053 --15.1773 -5.83078 -6.15556 --15.4744 -5.06855 -5.5926 --16.3414 -4.69841 -5.18431 --16.4251 -5.5353 -4.62981 --16.518 -6.33316 -3.97281 --16.7132 -6.95145 -3.20446 --16.3473 -7.44269 -3.98513 --17.0442 -8.10241 -3.82256 --17.4463 -9.03437 -3.97039 --17.182 -9.74464 -3.40873 --16.2472 -9.46887 -3.11862 --15.9342 -10.1372 -3.77919 --16.1449 -11.1775 -3.91878 --15.9684 -11.1982 -4.96147 --16.4456 -11.7821 -5.57034 --17.412 -11.5047 -5.65659 --17.877 -11.1857 -6.47036 --18.5086 -10.8761 -7.18474 --19.518 -10.9205 -7.05448 --20.2377 -11.3981 -7.41556 --20.8019 -12.0096 -8.03957 --20.5975 -12.9392 -7.72241 --20.3029 -13.1653 -6.74794 --20.7535 -12.897 -5.88058 --20.7381 -13.8678 -5.49862 --20.0035 -13.255 -5.40206 --19.6195 -12.3737 -5.44454 --19.3345 -12.1513 -4.53613 --18.5603 -12.6606 -4.17183 --18.751 -12.0942 -3.32654 --17.8015 -11.8378 -3.62336 --17.7644 -11.1347 -2.92758 --17.5999 -11.3204 -1.97151 --16.9838 -11.5329 -1.25655 --16.4929 -12.3701 -1.22113 --16.3407 -13.0503 -1.94762 --16.9218 -13.6103 -1.26664 --17.2174 -14.2967 -1.87939 --16.7642 -14.6161 -1.02679 --17.5262 -14.6179 -0.2676219 --18.524 -14.5808 -0.01440028 --18.3591 -13.6411 -0.1706759 --18.8882 -13.517 -1.00386 --19.4842 -13.8192 -1.77767 --19.2044 -12.9459 -2.19962 --18.4029 -12.2898 -2.16865 --18.0908 -13.2077 -2.36105 --18.2333 -14.1323 -2.08134 --18.8586 -13.9902 -2.80542 --19.0883 -14.7135 -3.50955 --18.2839 -15.256 -3.32026 --18.3209 -15.8923 -2.47859 --17.6021 -15.8769 -1.82759 --16.7083 -15.6773 -2.32738 --16.7014 -16.0352 -1.44363 --16.4211 -16.2315 -0.4430339 --17.1477 -16.8488 -0.1877479 --17.167 -17.6278 0.4337811 --16.861 -18.0754 1.2904 --17.6047 -17.788 1.80629 --17.6229 -17.0618 2.45654 --18.6084 -17.3201 2.47297 --19.2016 -16.9174 1.70555 --18.8674 -16.8098 0.8007271 --18.8294 -15.8853 0.4150321 --19.5529 -15.266 0.5794591 --19.7042 -14.9409 1.55854 --20.536 -14.6914 1.06234 --21.1002 -15.3471 1.62685 --22.0746 -15.765 1.80648 --22.4927 -14.9835 2.27899 --22.6096 -14.006 1.95844 --22.5236 -13.0623 1.98658 --22.6799 -12.8275 1.02312 --22.1896 -12.2068 1.60314 --21.6665 -11.3148 1.79851 --21.2978 -10.7213 1.16423 --20.7986 -10.272 1.9968 --20.9159 -10.5977 2.97381 --20.1285 -10.982 3.54118 --20.8203 -11.3228 4.13951 --20.2017 -10.6704 4.49365 --20.6835 -11.0611 5.34768 --20.8511 -11.9998 5.57333 --21.8526 -11.8397 5.41481 --21.9526 -12.5821 6.08797 --22.8295 -12.2875 6.52534 --23.1368 -11.3705 6.34837 --22.2961 -11.3946 6.87562 --21.844 -10.9842 7.56685 --21.9915 -11.4163 8.46386 --22.827 -12.0585 8.3727 --22.2571 -12.5046 9.05202 --21.9944 -13.3021 9.51221 --22.9378 -13.517 9.14622 --23.9079 -13.8427 9.2615 --24.3702 -13.0761 8.6829 --24.9555 -13.5982 8.10246 --25.4204 -14.3529 7.54206 --25.8092 -15.1807 7.13748 --26.5197 -15.901 7.27795 --27.0284 -16.0673 8.10792 --26.6683 -15.1575 8.33945 --26.0209 -14.4598 8.66714 --25.7611 -13.7258 9.31001 --25.4286 -13.9632 10.2178 --25.6033 -14.7569 9.7819 --24.7775 -15.0775 9.2928 --24.7076 -15.8936 8.8172 --24.1289 -16.5151 9.42323 --24.3925 -17.1213 10.1547 --23.5673 -17.6156 10.0587 --22.6976 -18.1315 10.0034 --22.2642 -17.9675 9.12324 --22.8581 -18.5158 8.59345 --22.1849 -19.2428 8.42504 --23.0899 -19.243 7.95142 --24.0782 -19.3861 7.72719 --24.0992 -20.1718 7.02174 --24.4663 -20.899 7.61354 --24.1845 -21.9016 7.82978 --23.1899 -21.7722 7.61118 --22.8199 -21.9008 6.75469 --22.4817 -20.9476 6.61434 --23.2397 -20.8565 5.96029 --24.1189 -21.3763 5.81774 --24.1471 -22.2542 5.33011 --23.2495 -22.5661 5.07807 --22.2767 -22.3499 5.1588 --22.236 -21.603 4.43457 --22.1575 -21.1807 5.42874 --21.2758 -20.7228 5.74039 --21.7909 -19.892 5.69952 --21.662 -19.6551 4.71008 --21.8475 -19.0744 3.97977 --21.9095 -18.4841 4.80406 --20.8704 -18.7249 4.85504 --20.6593 -17.7463 4.69751 --20.7583 -17.6991 5.72459 --20.2781 -17.7523 6.64265 --19.6909 -17.8401 7.45255 --19.6183 -16.8502 7.55147 --20.0272 -16.1811 6.85039 --20.7177 -15.4989 6.70258 --20.0271 -14.868 7.0509 --20.0891 -13.8671 6.75451 --20.3426 -13.8064 7.7883 --20.2222 -14.5718 8.44451 --19.5391 -14.3686 9.11965 --18.6989 -14.6208 8.60513 --18.1485 -14.1603 7.96201 --18.7457 -13.3924 7.93491 --18.604 -13.0846 6.97472 --18.926 -13.6583 6.23641 --18.2356 -14.1621 5.62244 --17.8578 -13.2786 5.51122 --17.2634 -12.5949 5.02639 --16.4796 -12.1079 4.67754 --15.5677 -11.7076 4.50541 --14.6414 -11.2841 4.58037 --15.0051 -10.6528 5.18583 --14.2951 -11.0756 5.70686 --14.0702 -11.9169 5.21958 --13.6892 -12.3722 4.42763 --13.1195 -11.6957 3.81921 --12.5624 -12.1939 3.15205 --12.322 -13.1602 3.23067 --11.6648 -13.2714 4.00083 --11.7563 -12.4 4.53912 --11.7976 -11.482 4.15239 --11.1524 -11.1616 3.47078 --11.7528 -10.6017 2.8644 --12.7139 -10.913 2.9438 --12.5803 -10.3437 2.10094 --11.6701 -10.6091 1.70348 --11.3316 -11.5911 1.73756 --10.749 -11.898 0.9526371 --10.5551 -12.7077 1.548 --10.9885 -13.2144 0.8109861 --11.3604 -12.5737 0.1236011 --10.7736 -11.8306 -0.1829209 --10.1609 -12.4889 0.02782242 --9.44033 -12.9272 0.5497491 --9.08814 -12.1416 0.1162441 --8.3989 -12.1433 -0.6025449 --8.3176 -12.9172 -0.06511018 --8.50949 -12.8249 0.9439171 --8.47264 -13.7168 1.42527 --8.3198 -13.9101 2.36208 --8.7295 -14.6818 2.65583 --8.37203 -15.619 2.55081 --8.68207 -16.1834 1.72766 --8.18224 -16.7351 1.00774 --8.57297 -16.7215 0.1399021 --7.97885 -16.744 -0.6450729 --7.43054 -17.217 -1.34063 --6.71517 -17.7187 -1.63362 --6.62189 -17.8027 -0.6146229 --6.50536 -17.2932 0.2981031 --6.02331 -16.8521 1.09006 --5.35079 -16.3477 0.4553941 --6.11783 -16.2396 -0.2509479 --6.54796 -15.6138 0.4008321 --6.48742 -15.6361 1.42974 --7.13988 -15.2444 2.17204 --7.3448 -15.2186 3.1547 --6.9691 -15.2354 4.06684 --6.69408 -16.1796 3.88808 --6.26311 -16.7761 3.28375 --5.7262 -17.6232 3.67206 --5.53528 -18.5636 3.38286 --6.14371 -18.2428 2.69458 --5.18081 -18.4872 2.38342 --4.42132 -18.1866 1.86216 --3.96041 -17.5998 1.17445 --3.63592 -16.6552 1.07837 --3.80473 -16.7126 0.09609402 --3.1401 -16.3779 -0.5458699 --2.51979 -16.9387 -0.06550528 --2.44478 -17.912 0.1262581 --1.58416 -17.8928 0.6103961 --1.02168 -17.1028 0.8116451 --0.698401 -17.2784 1.66179 --1.29405 -16.4718 1.7535 --1.20491 -16.6565 2.70536 --1.83627 -17.3383 2.51024 --2.41765 -16.9109 1.83713 --2.93634 -16.0722 1.92531 --3.30215 -15.1277 1.85612 --2.68966 -14.6529 1.19532 --2.09517 -13.8614 0.8158601 --1.59787 -14.6848 0.9300581 --0.979176 -14.633 0.2424121 --1.43266 -15.3157 -0.3772699 --1.38441 -15.8767 -1.15919 --1.63294 -16.6299 -1.84423 --0.979846 -17.3623 -1.62137 --0.26691 -16.8839 -1.05171 --0.01836083 -17.7326 -0.5577269 -0.311614 -18.6345 -0.2386659 --0.300772 -19.1707 0.3533641 --0.45909 -18.9769 1.33908 --0.765792 -18.7706 2.27261 --0.267866 -17.9749 2.66323 --0.476554 -17.9033 3.65093 --0.04862893 -18.6448 4.1154 -0.160754 -19.1816 3.32306 -0.432145 -20.0162 2.86337 -1.35828 -19.9421 3.20509 -0.918236 -20.851 3.25794 -1.00792 -21.6939 3.71865 -0.01846787 -21.9635 3.63551 --0.03478893 -22.8796 3.965 --0.44018 -23.3375 4.74781 --1.29316 -23.6069 5.09817 --1.4422 -23.8758 4.1608 --2.18571 -24.2742 3.69094 --2.84799 -23.7683 4.21335 --2.42618 -22.9348 3.90019 --2.46041 -23.2094 2.95356 --2.39758 -23.2739 1.94176 --2.98297 -22.9221 1.19968 --2.92175 -22.2346 0.5027861 --2.61479 -21.406 0.08836602 --1.72104 -21.5423 0.5203291 --1.36492 -20.7139 0.2088941 --0.681441 -21.3719 0.3890411 -0.221378 -21.737 -0.08934318 --0.01296833 -21.8795 0.8959241 -0.596142 -22.5959 0.6715991 -1.40294 -23.0858 0.4111251 -1.38058 -23.6248 -0.4516429 -1.35347 -24.6271 -0.3329969 -0.476824 -24.7115 0.2140341 --0.118841 -23.9082 0.1092351 -0.162551 -23.5464 0.9382481 --0.528495 -22.8752 0.7937701 --1.22243 -22.4509 0.1072601 --1.94009 -22.2481 -0.5394919 --2.14375 -23.1794 -0.9199809 --2.68979 -23.5751 -1.67526 --3.13772 -24.1382 -2.39865 --3.03463 -25.1308 -2.13476 --3.52823 -25.2435 -2.97538 --4.11751 -24.541 -2.92176 --4.98222 -25.145 -2.96032 --5.28442 -25.6283 -3.73908 --6.24526 -25.5695 -3.52539 --5.69793 -26.1943 -2.89561 --6.10714 -26.8499 -2.29479 --5.51818 -27.2647 -2.97214 --5.18347 -27.0796 -3.90706 --4.28836 -27.3998 -4.09418 --3.36446 -27.6429 -4.18591 --2.82066 -26.8267 -4.15093 --2.53327 -26.1742 -3.36111 --2.53883 -25.7304 -4.16075 --1.83245 -25.1139 -4.50631 --0.970865 -25.526 -4.44269 --1.28663 -26.2739 -3.85732 --1.59705 -27.0396 -4.42883 --1.52632 -27.7935 -5.0979 --0.800441 -28.4785 -5.12727 --0.744699 -28.3136 -6.13472 --0.720131 -29.1246 -6.65237 --0.629731 -28.78 -7.55645 --0.377451 -29.4107 -8.29517 --0.996488 -29.4598 -8.99045 --0.599697 -30.4016 -9.05727 --1.05784 -30.574 -9.88977 --0.277431 -31.1161 -10.1052 -0.408644 -30.4338 -10.2678 -0.978395 -29.7866 -9.76467 -1.29804 -30.5431 -9.27597 -1.76449 -30.7711 -10.1503 -2.72658 -30.573 -10.0078 -3.25293 -30.1211 -9.28215 -3.51152 -30.303 -8.42115 -3.31075 -29.2896 -8.29259 -2.46667 -29.6373 -8.74994 -2.01793 -29.7625 -9.58242 -1.81954 -28.8668 -9.90537 -2.65316 -28.6716 -9.44185 -2.33536 -27.7881 -9.76625 -3.34896 -27.4633 -10.0527 -3.97128 -27.7919 -10.8043 -4.30927 -26.8921 -11.1651 -4.7887 -26.0184 -11.3504 -5.70995 -26.1383 -11.3205 -6.10342 -26.3904 -12.1577 -5.41486 -27.146 -12.2684 -5.54559 -27.9474 -11.7159 -5.04998 -28.5559 -12.2761 -4.11678 -29.0272 -12.3376 -3.28746 -28.39 -12.1586 -2.77907 -28.9011 -12.8448 -2.71111 -28.2776 -13.6278 -2.54822 -28.9496 -14.3251 -3.32498 -28.3929 -14.7103 -4.30863 -28.4893 -14.4465 -5.15146 -27.9711 -14.1983 -5.91513 -27.4989 -13.7535 -6.60183 -27.5979 -14.4791 -7.30611 -28.0657 -15.0896 -7.61482 -28.5404 -15.9428 -6.72906 -29.0013 -16.1311 -6.57845 -29.3164 -17.1116 -5.7474 -29.6489 -17.5644 -5.21519 -30.3931 -17.9417 -4.76158 -29.5123 -17.877 -5.11433 -28.5404 -18.0793 -4.61588 -27.7529 -17.694 -4.30396 -27.9973 -16.7823 -4.87471 -28.7588 -17.0524 -4.37257 -29.4196 -16.515 -4.34907 -30.36 -16.7674 -3.71661 -31.1385 -16.8334 -3.18788 -31.4624 -17.6259 -3.09708 -30.8725 -18.4167 -2.63163 -30.0338 -18.7512 -1.81601 -29.8788 -19.3065 -1.39484 -28.9596 -19.4089 -1.64554 -27.9775 -19.4681 -2.59088 -27.7061 -19.6773 -3.53325 -27.469 -19.8316 -3.70637 -27.0416 -20.7882 -3.97953 -26.526 -21.6369 -4.00849 -25.6369 -22.0054 -4.67819 -24.9864 -22.411 -5.00228 -24.615 -23.2314 -5.30182 -25.4954 -23.6215 -5.18228 -25.8779 -24.57 -4.65137 -26.3726 -25.2504 -5.00133 -27.2703 -24.9781 -5.68137 -27.0381 -25.6138 -5.54698 -26.2542 -26.1818 -4.80806 -26.1418 -26.771 -4.78139 -25.1744 -27.0733 -5.18275 -25.2179 -28.0197 -5.64785 -26.1033 -28.3246 -5.11108 -26.9582 -28.3317 diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py deleted file mode 100755 index 21f263d382..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py +++ /dev/null @@ -1,301 +0,0 @@ -#!/usr/bin/env python - -err_msg = """ -Usage: - - generate_system_lt.py n < monomer_coords.raw > system.lt - -Example: - - generate_system_lt.py 30118 47 < coords.raw > system.lt - -Explanation: - ARGUMENTS: - n = total length of the polymer (in monomers) - L = the (average) length of each condensin interval (Poisson- - distributed) This is also 1/probability that each monomer - is a "condensin monomer". - - (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner, - and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model. - See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -import random -from math import * - -# Parse the argument list: -if len(sys.argv) <= 2: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) -N=int(sys.argv[1]) -L=float(sys.argv[2]) -if len(sys.argv) > 3: - delta_x = float(sys.argv[3]) -else: - delta_x = 2.0 -if len(sys.argv) > 4: - x_offset = float(sys.argv[4]) -else: - x_offset = -((N-1.0)/2) * delta_x - - -coords = [[0.0, 0.0, 0.0] for i in range(0,N)] -lines = sys.stdin.readlines() -if len(lines) != N: - sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n" - " does not match first argument ("+str(N)+")\n") - exit(1) -for i in range(0, N): - coords[i] = list(map(float, lines[i].split())) - -# Now calculate the box_boundaries: -box_bounds_min = [0.0, 0.0, 0.0] -box_bounds_max = [0.0, 0.0, 0.0] -for i in range(0, N): - for d in range(0, 3): - if i == 0: - box_bounds_min[d] = coords[i][d] - box_bounds_max[d] = coords[i][d] - else: - if coords[i][d] > box_bounds_max[d]: - box_bounds_max[d] = coords[i][d] - if coords[i][d] < box_bounds_min[d]: - box_bounds_min[d] = coords[i][d] - -# Now scale the box boundaries outward by 50% -box_scale = 1.5 -for d in range(0,3): - box_bounds_cen = 0.5*(box_bounds_max[d] + box_bounds_min[d]) - box_bounds_width = box_bounds_max[d] - box_bounds_min[d] - box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width - box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width - -# Now calculate the direction each molecule should be pointing at: -direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)] -for d in range(0, 3): - direction_vects[0][d] = coords[1][d] - coords[0][d] - direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d] -for i in range(1, N-1): - for d in range(0, 3): - direction_vects[i][d] = coords[i+1][d] - coords[i-1][d] - -# Optional: normalize the direction vectors -for i in range(1, N-1): - direction_len = 0.0 - for d in range(0, 3): - direction_len += (direction_vects[i][d])**2 - direction_len = sqrt(direction_len) - for d in range(0, 3): - direction_vects[i][d] /= direction_len - -# Now, begin writing the text for the system.lt file: - -sys.stdout.write( -""" -import "monomer.lt" # <-- defines "Monomer" -import "condensin.lt" # <-- defines "CondensinMonomer" - - -""" -) - - - -# Figure out which monomers are "Monomers" and which monomers are -# "CondensinMonomers" - -ic = 0 # count the number of condensins added so far -condensin_is_here = [False for i in range(0, N)] -for i in range(0, N): - #add_condensin_here = random.random() < (1.0 / L) - add_condensin_here = random.random() < (1.0 / (L-2.0)) - - # We do not allow condensin at successive sites separated by less than 2 - # subunits (the "L-2.0" above is to compensate for this) - if (((i > 0) and condensin_is_here[i-1]) or - ((i > 1) and condensin_is_here[i-2])): - add_condensin_here = False - - if add_condensin_here: - condensin_is_here[i] = True - ic += 1 -Nc = ic - - -ic = 0 -for i in range(0, N): - if condensin_is_here[i]: - sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - ic+=1 - else: - sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - sys.stdout.write(str(direction_vects[i][0])+"," - +str(direction_vects[i][1])+"," - +str(direction_vects[i][2])+ - ").move(" - +str(coords[i][0])+"," - +str(coords[i][1])+"," - +str(coords[i][2])+")\n") - - #if condensin_is_here[i]: - # if i < N-1: - # sys.stdout.write("\n" - # "#(override the dihedral angle for this monomer)\n" - # "write(\"Data Dihedrals\") {\n" - # " $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n" - # "}\n" - # "\n") - - - -sys.stdout.write( -""" - -# ---------------- simulation box ----------------- - -# Now define a box big enough to hold a polymer with this (initial) shape - -""" -) - - -sys.stdout.write("write_once(\"Data Boundary\") {\n" - +str(box_bounds_min[0])+" "+str(box_bounds_max[0])+" xlo xhi\n" - +str(box_bounds_min[1])+" "+str(box_bounds_max[1])+" ylo yhi\n" - +str(box_bounds_min[2])+" "+str(box_bounds_max[2])+" zlo zhi\n" - "}\n\n\n") - - -sys.stdout.write( -""" -# What kind of boundary conditions are we using? - -write_once("In Init") { - boundary s s s # <-- boundary conditions in x y z directions - #boundary p p p # <-- boundary conditions in x y z directions -} -# "p" stands for "periodic" -# "s" stands for "shrink-wrapped" (non-periodic) - - -# ---- Bonds ---- - - -write_once("In Settings") { - # 10nm model: - #bond_coeff @bond:backbone harmonic 100.0 1.0 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417 -} - - -""" -) - - -sys.stdout.write("write(\"Data Bonds\") {\n") - -# Old bond-loop was simple: -#for i in range(0, N-1): -# sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a $atom:monomers["+str(i+1)+"]/a\n") - -ic = 0 -for i in range(0, N-1): - #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n") - - # Figure out if the first atom in the bond pair - # belongs to a regular Monomer or a CondensinMonomer - if condensin_is_here[i]: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a") - ic+=1 - else: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a") - - # Do the same thing for the second atom in the bond pair - if condensin_is_here[i+1]: - assert(ic coords.raw - -Example: - - interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw - - # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner. - # See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -from math import floor - -# Parse the argument list: -if len(sys.argv) <= 1: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) - -n_new = int(sys.argv[1]) - -if len(sys.argv) > 2: - scale = float(sys.argv[2]) -else: - scale = 1.0 - -coords_orig = [] - -lines = sys.stdin.readlines() - -for line in lines: - tokens = line.split() - if (len(tokens) > 0): - coords_orig.append(list(map(float, tokens))) - g_dim = len(tokens) - -n_orig = len(coords_orig) - -if n_orig < 2: - sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n") - exit(1) - -if n_new < 2: - sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n") - exit(1) - -coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)] - -for i_new in range(0, n_new): - I_orig = (i_new) * (float(n_orig-1) / float(n_new-1)) - i_orig = int(floor(I_orig)) - i_remainder = I_orig - i_orig - - if (i_new < n_new-1): - for d in range(0, g_dim): - coords_new[i_new][d] = scale*(coords_orig[i_orig][d] - + - i_remainder*(coords_orig[i_orig+1][d]- - coords_orig[i_orig][d])) - else: - for d in range(0, g_dim): - coords_new[i_new][d] = scale*coords_orig[n_orig-1][d] - - # print the coordates - for d in range(0, g_dim-1): - sys.stdout.write(str(coords_new[i_new][d]) + ' ') - sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n") diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt deleted file mode 100644 index 9ef2b03984..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This file contains the definition of a molecule named "Monomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple monomers can be connected together to build a molecule. - - - -Monomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma rcutoff - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # Monomer - - - - -# -------------------------------------------------------------------- -# -# At some point we need to specify which force-field styles we want. -# LAMMPS also allows you to customize the kinds of properties you want -# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc. -# I typically specify this here. Doing it this way means that all systems built -# from "Monomers" (ie which import "monomer.lt") share these atom-styles -# and force-field styles by default. You can override these settings later. - - -write_once("In Init") { - # Default styles for molecules built out of "Monomers" - units lj - atom_style full - - bond_style hybrid harmonic table linear 4001 - angle_style hybrid cosine - dihedral_style none - - # If you need angles, dihedrals and impropers, uncomment or replace: - # angle_style hybrid harmonic - # dihedral_style hybrid fourier - - pair_style hybrid lj/cut 2.5 - - # If you are using gpu acceleration uncomment these lines: - # package gpu force/neigh 0 0 1.0 - # pair_style hybrid lj/cut/gpu 4.0 - - pair_modify mix arithmetic - special_bonds lj/coul 1 1 1 -} - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat deleted file mode 100644 index 1bfb911c09..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat +++ /dev/null @@ -1,4011 +0,0 @@ -# This table contains the bond potential between condensin-anchors -# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper, -# two-stage model, during stage 2. -# -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = step(d-3) * abs(d-3) * 10 - -STAGE2 -N 4001 FP 0 0 EQ 0 - -1 0 0 0 -2 .05 0 0 -3 .10 0 0 -4 .15 0 0 -5 .20 0 0 -6 .25 0 0 -7 .30 0 0 -8 .35 0 0 -9 .40 0 0 -10 .45 0 0 -11 .50 0 0 -12 .55 0 0 -13 .60 0 0 -14 .65 0 0 -15 .70 0 0 -16 .75 0 0 -17 .80 0 0 -18 .85 0 0 -19 .90 0 0 -20 .95 0 0 -21 1.00 0 0 -22 1.05 0 0 -23 1.10 0 0 -24 1.15 0 0 -25 1.20 0 0 -26 1.25 0 0 -27 1.30 0 0 -28 1.35 0 0 -29 1.40 0 0 -30 1.45 0 0 -31 1.50 0 0 -32 1.55 0 0 -33 1.60 0 0 -34 1.65 0 0 -35 1.70 0 0 -36 1.75 0 0 -37 1.80 0 0 -38 1.85 0 0 -39 1.90 0 0 -40 1.95 0 0 -41 2.00 0 0 -42 2.05 0 0 -43 2.10 0 0 -44 2.15 0 0 -45 2.20 0 0 -46 2.25 0 0 -47 2.30 0 0 -48 2.35 0 0 -49 2.40 0 0 -50 2.45 0 0 -51 2.50 0 0 -52 2.55 0 0 -53 2.60 0 0 -54 2.65 0 0 -55 2.70 0 0 -56 2.75 0 0 -57 2.80 0 0 -58 2.85 0 0 -59 2.90 0 0 -60 2.95 0 0 -61 3.0 0 -5 -62 3.05 .5 -10 -63 3.10 1.0 -10 -64 3.15 1.5 -10 -65 3.20 2.0 -10 -66 3.25 2.5 -10 -67 3.30 3.0 -10 -68 3.35 3.5 -10 -69 3.40 4.0 -10 -70 3.45 4.5 -10 -71 3.50 5.0 -10 -72 3.55 5.5 -10 -73 3.60 6.0 -10 -74 3.65 6.5 -10 -75 3.70 7.0 -10 -76 3.75 7.5 -10 -77 3.80 8.0 -10 -78 3.85 8.5 -10 -79 3.90 9.0 -10 -80 3.95 9.5 -10 -81 4.00 10.0 -10 -82 4.05 10.5 -10 -83 4.10 11.0 -10 -84 4.15 11.5 -10 -85 4.20 12.0 -10 -86 4.25 12.5 -10 -87 4.30 13.0 -10 -88 4.35 13.5 -10 -89 4.40 14.0 -10 -90 4.45 14.5 -10 -91 4.50 15.0 -10 -92 4.55 15.5 -10 -93 4.60 16.0 -10 -94 4.65 16.5 -10 -95 4.70 17.0 -10 -96 4.75 17.5 -10 -97 4.80 18.0 -10 -98 4.85 18.5 -10 -99 4.90 19.0 -10 -100 4.95 19.5 -10 -101 5.00 20.0 -10 -102 5.05 20.5 -10 -103 5.10 21.0 -10 -104 5.15 21.5 -10 -105 5.20 22.0 -10 -106 5.25 22.5 -10 -107 5.30 23.0 -10 -108 5.35 23.5 -10 -109 5.40 24.0 -10 -110 5.45 24.5 -10 -111 5.50 25.0 -10 -112 5.55 25.5 -10 -113 5.60 26.0 -10 -114 5.65 26.5 -10 -115 5.70 27.0 -10 -116 5.75 27.5 -10 -117 5.80 28.0 -10 -118 5.85 28.5 -10 -119 5.90 29.0 -10 -120 5.95 29.5 -10 -121 6.00 30.0 -10 -122 6.05 30.5 -10 -123 6.10 31.0 -10 -124 6.15 31.5 -10 -125 6.20 32.0 -10 -126 6.25 32.5 -10 -127 6.30 33.0 -10 -128 6.35 33.5 -10 -129 6.40 34.0 -10 -130 6.45 34.5 -10 -131 6.50 35.0 -10 -132 6.55 35.5 -10 -133 6.60 36.0 -10 -134 6.65 36.5 -10 -135 6.70 37.0 -10 -136 6.75 37.5 -10 -137 6.80 38.0 -10 -138 6.85 38.5 -10 -139 6.90 39.0 -10 -140 6.95 39.5 -10 -141 7.00 40.0 -10 -142 7.05 40.5 -10 -143 7.10 41.0 -10 -144 7.15 41.5 -10 -145 7.20 42.0 -10 -146 7.25 42.5 -10 -147 7.30 43.0 -10 -148 7.35 43.5 -10 -149 7.40 44.0 -10 -150 7.45 44.5 -10 -151 7.50 45.0 -10 -152 7.55 45.5 -10 -153 7.60 46.0 -10 -154 7.65 46.5 -10 -155 7.70 47.0 -10 -156 7.75 47.5 -10 -157 7.80 48.0 -10 -158 7.85 48.5 -10 -159 7.90 49.0 -10 -160 7.95 49.5 -10 -161 8.00 50.0 -10 -162 8.05 50.5 -10 -163 8.10 51.0 -10 -164 8.15 51.5 -10 -165 8.20 52.0 -10 -166 8.25 52.5 -10 -167 8.30 53.0 -10 -168 8.35 53.5 -10 -169 8.40 54.0 -10 -170 8.45 54.5 -10 -171 8.50 55.0 -10 -172 8.55 55.5 -10 -173 8.60 56.0 -10 -174 8.65 56.5 -10 -175 8.70 57.0 -10 -176 8.75 57.5 -10 -177 8.80 58.0 -10 -178 8.85 58.5 -10 -179 8.90 59.0 -10 -180 8.95 59.5 -10 -181 9.00 60.0 -10 -182 9.05 60.5 -10 -183 9.10 61.0 -10 -184 9.15 61.5 -10 -185 9.20 62.0 -10 -186 9.25 62.5 -10 -187 9.30 63.0 -10 -188 9.35 63.5 -10 -189 9.40 64.0 -10 -190 9.45 64.5 -10 -191 9.50 65.0 -10 -192 9.55 65.5 -10 -193 9.60 66.0 -10 -194 9.65 66.5 -10 -195 9.70 67.0 -10 -196 9.75 67.5 -10 -197 9.80 68.0 -10 -198 9.85 68.5 -10 -199 9.90 69.0 -10 -200 9.95 69.5 -10 -201 10.00 70.0 -10 -202 10.05 70.5 -10 -203 10.10 71.0 -10 -204 10.15 71.5 -10 -205 10.20 72.0 -10 -206 10.25 72.5 -10 -207 10.30 73.0 -10 -208 10.35 73.5 -10 -209 10.40 74.0 -10 -210 10.45 74.5 -10 -211 10.50 75.0 -10 -212 10.55 75.5 -10 -213 10.60 76.0 -10 -214 10.65 76.5 -10 -215 10.70 77.0 -10 -216 10.75 77.5 -10 -217 10.80 78.0 -10 -218 10.85 78.5 -10 -219 10.90 79.0 -10 -220 10.95 79.5 -10 -221 11.00 80.0 -10 -222 11.05 80.5 -10 -223 11.10 81.0 -10 -224 11.15 81.5 -10 -225 11.20 82.0 -10 -226 11.25 82.5 -10 -227 11.30 83.0 -10 -228 11.35 83.5 -10 -229 11.40 84.0 -10 -230 11.45 84.5 -10 -231 11.50 85.0 -10 -232 11.55 85.5 -10 -233 11.60 86.0 -10 -234 11.65 86.5 -10 -235 11.70 87.0 -10 -236 11.75 87.5 -10 -237 11.80 88.0 -10 -238 11.85 88.5 -10 -239 11.90 89.0 -10 -240 11.95 89.5 -10 -241 12.00 90.0 -10 -242 12.05 90.5 -10 -243 12.10 91.0 -10 -244 12.15 91.5 -10 -245 12.20 92.0 -10 -246 12.25 92.5 -10 -247 12.30 93.0 -10 -248 12.35 93.5 -10 -249 12.40 94.0 -10 -250 12.45 94.5 -10 -251 12.50 95.0 -10 -252 12.55 95.5 -10 -253 12.60 96.0 -10 -254 12.65 96.5 -10 -255 12.70 97.0 -10 -256 12.75 97.5 -10 -257 12.80 98.0 -10 -258 12.85 98.5 -10 -259 12.90 99.0 -10 -260 12.95 99.5 -10 -261 13.00 100.0 -10 -262 13.05 100.5 -10 -263 13.10 101.0 -10 -264 13.15 101.5 -10 -265 13.20 102.0 -10 -266 13.25 102.5 -10 -267 13.30 103.0 -10 -268 13.35 103.5 -10 -269 13.40 104.0 -10 -270 13.45 104.5 -10 -271 13.50 105.0 -10 -272 13.55 105.5 -10 -273 13.60 106.0 -10 -274 13.65 106.5 -10 -275 13.70 107.0 -10 -276 13.75 107.5 -10 -277 13.80 108.0 -10 -278 13.85 108.5 -10 -279 13.90 109.0 -10 -280 13.95 109.5 -10 -281 14.00 110.0 -10 -282 14.05 110.5 -10 -283 14.10 111.0 -10 -284 14.15 111.5 -10 -285 14.20 112.0 -10 -286 14.25 112.5 -10 -287 14.30 113.0 -10 -288 14.35 113.5 -10 -289 14.40 114.0 -10 -290 14.45 114.5 -10 -291 14.50 115.0 -10 -292 14.55 115.5 -10 -293 14.60 116.0 -10 -294 14.65 116.5 -10 -295 14.70 117.0 -10 -296 14.75 117.5 -10 -297 14.80 118.0 -10 -298 14.85 118.5 -10 -299 14.90 119.0 -10 -300 14.95 119.5 -10 -301 15.00 120.0 -10 -302 15.05 120.5 -10 -303 15.10 121.0 -10 -304 15.15 121.5 -10 -305 15.20 122.0 -10 -306 15.25 122.5 -10 -307 15.30 123.0 -10 -308 15.35 123.5 -10 -309 15.40 124.0 -10 -310 15.45 124.5 -10 -311 15.50 125.0 -10 -312 15.55 125.5 -10 -313 15.60 126.0 -10 -314 15.65 126.5 -10 -315 15.70 127.0 -10 -316 15.75 127.5 -10 -317 15.80 128.0 -10 -318 15.85 128.5 -10 -319 15.90 129.0 -10 -320 15.95 129.5 -10 -321 16.00 130.0 -10 -322 16.05 130.5 -10 -323 16.10 131.0 -10 -324 16.15 131.5 -10 -325 16.20 132.0 -10 -326 16.25 132.5 -10 -327 16.30 133.0 -10 -328 16.35 133.5 -10 -329 16.40 134.0 -10 -330 16.45 134.5 -10 -331 16.50 135.0 -10 -332 16.55 135.5 -10 -333 16.60 136.0 -10 -334 16.65 136.5 -10 -335 16.70 137.0 -10 -336 16.75 137.5 -10 -337 16.80 138.0 -10 -338 16.85 138.5 -10 -339 16.90 139.0 -10 -340 16.95 139.5 -10 -341 17.00 140.0 -10 -342 17.05 140.5 -10 -343 17.10 141.0 -10 -344 17.15 141.5 -10 -345 17.20 142.0 -10 -346 17.25 142.5 -10 -347 17.30 143.0 -10 -348 17.35 143.5 -10 -349 17.40 144.0 -10 -350 17.45 144.5 -10 -351 17.50 145.0 -10 -352 17.55 145.5 -10 -353 17.60 146.0 -10 -354 17.65 146.5 -10 -355 17.70 147.0 -10 -356 17.75 147.5 -10 -357 17.80 148.0 -10 -358 17.85 148.5 -10 -359 17.90 149.0 -10 -360 17.95 149.5 -10 -361 18.00 150.0 -10 -362 18.05 150.5 -10 -363 18.10 151.0 -10 -364 18.15 151.5 -10 -365 18.20 152.0 -10 -366 18.25 152.5 -10 -367 18.30 153.0 -10 -368 18.35 153.5 -10 -369 18.40 154.0 -10 -370 18.45 154.5 -10 -371 18.50 155.0 -10 -372 18.55 155.5 -10 -373 18.60 156.0 -10 -374 18.65 156.5 -10 -375 18.70 157.0 -10 -376 18.75 157.5 -10 -377 18.80 158.0 -10 -378 18.85 158.5 -10 -379 18.90 159.0 -10 -380 18.95 159.5 -10 -381 19.00 160.0 -10 -382 19.05 160.5 -10 -383 19.10 161.0 -10 -384 19.15 161.5 -10 -385 19.20 162.0 -10 -386 19.25 162.5 -10 -387 19.30 163.0 -10 -388 19.35 163.5 -10 -389 19.40 164.0 -10 -390 19.45 164.5 -10 -391 19.50 165.0 -10 -392 19.55 165.5 -10 -393 19.60 166.0 -10 -394 19.65 166.5 -10 -395 19.70 167.0 -10 -396 19.75 167.5 -10 -397 19.80 168.0 -10 -398 19.85 168.5 -10 -399 19.90 169.0 -10 -400 19.95 169.5 -10 -401 20.00 170.0 -10 -402 20.05 170.5 -10 -403 20.10 171.0 -10 -404 20.15 171.5 -10 -405 20.20 172.0 -10 -406 20.25 172.5 -10 -407 20.30 173.0 -10 -408 20.35 173.5 -10 -409 20.40 174.0 -10 -410 20.45 174.5 -10 -411 20.50 175.0 -10 -412 20.55 175.5 -10 -413 20.60 176.0 -10 -414 20.65 176.5 -10 -415 20.70 177.0 -10 -416 20.75 177.5 -10 -417 20.80 178.0 -10 -418 20.85 178.5 -10 -419 20.90 179.0 -10 -420 20.95 179.5 -10 -421 21.00 180.0 -10 -422 21.05 180.5 -10 -423 21.10 181.0 -10 -424 21.15 181.5 -10 -425 21.20 182.0 -10 -426 21.25 182.5 -10 -427 21.30 183.0 -10 -428 21.35 183.5 -10 -429 21.40 184.0 -10 -430 21.45 184.5 -10 -431 21.50 185.0 -10 -432 21.55 185.5 -10 -433 21.60 186.0 -10 -434 21.65 186.5 -10 -435 21.70 187.0 -10 -436 21.75 187.5 -10 -437 21.80 188.0 -10 -438 21.85 188.5 -10 -439 21.90 189.0 -10 -440 21.95 189.5 -10 -441 22.00 190.0 -10 -442 22.05 190.5 -10 -443 22.10 191.0 -10 -444 22.15 191.5 -10 -445 22.20 192.0 -10 -446 22.25 192.5 -10 -447 22.30 193.0 -10 -448 22.35 193.5 -10 -449 22.40 194.0 -10 -450 22.45 194.5 -10 -451 22.50 195.0 -10 -452 22.55 195.5 -10 -453 22.60 196.0 -10 -454 22.65 196.5 -10 -455 22.70 197.0 -10 -456 22.75 197.5 -10 -457 22.80 198.0 -10 -458 22.85 198.5 -10 -459 22.90 199.0 -10 -460 22.95 199.5 -10 -461 23.00 200.0 -10 -462 23.05 200.5 -10 -463 23.10 201.0 -10 -464 23.15 201.5 -10 -465 23.20 202.0 -10 -466 23.25 202.5 -10 -467 23.30 203.0 -10 -468 23.35 203.5 -10 -469 23.40 204.0 -10 -470 23.45 204.5 -10 -471 23.50 205.0 -10 -472 23.55 205.5 -10 -473 23.60 206.0 -10 -474 23.65 206.5 -10 -475 23.70 207.0 -10 -476 23.75 207.5 -10 -477 23.80 208.0 -10 -478 23.85 208.5 -10 -479 23.90 209.0 -10 -480 23.95 209.5 -10 -481 24.00 210.0 -10 -482 24.05 210.5 -10 -483 24.10 211.0 -10 -484 24.15 211.5 -10 -485 24.20 212.0 -10 -486 24.25 212.5 -10 -487 24.30 213.0 -10 -488 24.35 213.5 -10 -489 24.40 214.0 -10 -490 24.45 214.5 -10 -491 24.50 215.0 -10 -492 24.55 215.5 -10 -493 24.60 216.0 -10 -494 24.65 216.5 -10 -495 24.70 217.0 -10 -496 24.75 217.5 -10 -497 24.80 218.0 -10 -498 24.85 218.5 -10 -499 24.90 219.0 -10 -500 24.95 219.5 -10 -501 25.00 220.0 -10 -502 25.05 220.5 -10 -503 25.10 221.0 -10 -504 25.15 221.5 -10 -505 25.20 222.0 -10 -506 25.25 222.5 -10 -507 25.30 223.0 -10 -508 25.35 223.5 -10 -509 25.40 224.0 -10 -510 25.45 224.5 -10 -511 25.50 225.0 -10 -512 25.55 225.5 -10 -513 25.60 226.0 -10 -514 25.65 226.5 -10 -515 25.70 227.0 -10 -516 25.75 227.5 -10 -517 25.80 228.0 -10 -518 25.85 228.5 -10 -519 25.90 229.0 -10 -520 25.95 229.5 -10 -521 26.00 230.0 -10 -522 26.05 230.5 -10 -523 26.10 231.0 -10 -524 26.15 231.5 -10 -525 26.20 232.0 -10 -526 26.25 232.5 -10 -527 26.30 233.0 -10 -528 26.35 233.5 -10 -529 26.40 234.0 -10 -530 26.45 234.5 -10 -531 26.50 235.0 -10 -532 26.55 235.5 -10 -533 26.60 236.0 -10 -534 26.65 236.5 -10 -535 26.70 237.0 -10 -536 26.75 237.5 -10 -537 26.80 238.0 -10 -538 26.85 238.5 -10 -539 26.90 239.0 -10 -540 26.95 239.5 -10 -541 27.00 240.0 -10 -542 27.05 240.5 -10 -543 27.10 241.0 -10 -544 27.15 241.5 -10 -545 27.20 242.0 -10 -546 27.25 242.5 -10 -547 27.30 243.0 -10 -548 27.35 243.5 -10 -549 27.40 244.0 -10 -550 27.45 244.5 -10 -551 27.50 245.0 -10 -552 27.55 245.5 -10 -553 27.60 246.0 -10 -554 27.65 246.5 -10 -555 27.70 247.0 -10 -556 27.75 247.5 -10 -557 27.80 248.0 -10 -558 27.85 248.5 -10 -559 27.90 249.0 -10 -560 27.95 249.5 -10 -561 28.00 250.0 -10 -562 28.05 250.5 -10 -563 28.10 251.0 -10 -564 28.15 251.5 -10 -565 28.20 252.0 -10 -566 28.25 252.5 -10 -567 28.30 253.0 -10 -568 28.35 253.5 -10 -569 28.40 254.0 -10 -570 28.45 254.5 -10 -571 28.50 255.0 -10 -572 28.55 255.5 -10 -573 28.60 256.0 -10 -574 28.65 256.5 -10 -575 28.70 257.0 -10 -576 28.75 257.5 -10 -577 28.80 258.0 -10 -578 28.85 258.5 -10 -579 28.90 259.0 -10 -580 28.95 259.5 -10 -581 29.00 260.0 -10 -582 29.05 260.5 -10 -583 29.10 261.0 -10 -584 29.15 261.5 -10 -585 29.20 262.0 -10 -586 29.25 262.5 -10 -587 29.30 263.0 -10 -588 29.35 263.5 -10 -589 29.40 264.0 -10 -590 29.45 264.5 -10 -591 29.50 265.0 -10 -592 29.55 265.5 -10 -593 29.60 266.0 -10 -594 29.65 266.5 -10 -595 29.70 267.0 -10 -596 29.75 267.5 -10 -597 29.80 268.0 -10 -598 29.85 268.5 -10 -599 29.90 269.0 -10 -600 29.95 269.5 -10 -601 30.00 270.0 -10 -602 30.05 270.5 -10 -603 30.10 271.0 -10 -604 30.15 271.5 -10 -605 30.20 272.0 -10 -606 30.25 272.5 -10 -607 30.30 273.0 -10 -608 30.35 273.5 -10 -609 30.40 274.0 -10 -610 30.45 274.5 -10 -611 30.50 275.0 -10 -612 30.55 275.5 -10 -613 30.60 276.0 -10 -614 30.65 276.5 -10 -615 30.70 277.0 -10 -616 30.75 277.5 -10 -617 30.80 278.0 -10 -618 30.85 278.5 -10 -619 30.90 279.0 -10 -620 30.95 279.5 -10 -621 31.00 280.0 -10 -622 31.05 280.5 -10 -623 31.10 281.0 -10 -624 31.15 281.5 -10 -625 31.20 282.0 -10 -626 31.25 282.5 -10 -627 31.30 283.0 -10 -628 31.35 283.5 -10 -629 31.40 284.0 -10 -630 31.45 284.5 -10 -631 31.50 285.0 -10 -632 31.55 285.5 -10 -633 31.60 286.0 -10 -634 31.65 286.5 -10 -635 31.70 287.0 -10 -636 31.75 287.5 -10 -637 31.80 288.0 -10 -638 31.85 288.5 -10 -639 31.90 289.0 -10 -640 31.95 289.5 -10 -641 32.00 290.0 -10 -642 32.05 290.5 -10 -643 32.10 291.0 -10 -644 32.15 291.5 -10 -645 32.20 292.0 -10 -646 32.25 292.5 -10 -647 32.30 293.0 -10 -648 32.35 293.5 -10 -649 32.40 294.0 -10 -650 32.45 294.5 -10 -651 32.50 295.0 -10 -652 32.55 295.5 -10 -653 32.60 296.0 -10 -654 32.65 296.5 -10 -655 32.70 297.0 -10 -656 32.75 297.5 -10 -657 32.80 298.0 -10 -658 32.85 298.5 -10 -659 32.90 299.0 -10 -660 32.95 299.5 -10 -661 33.00 300.0 -10 -662 33.05 300.5 -10 -663 33.10 301.0 -10 -664 33.15 301.5 -10 -665 33.20 302.0 -10 -666 33.25 302.5 -10 -667 33.30 303.0 -10 -668 33.35 303.5 -10 -669 33.40 304.0 -10 -670 33.45 304.5 -10 -671 33.50 305.0 -10 -672 33.55 305.5 -10 -673 33.60 306.0 -10 -674 33.65 306.5 -10 -675 33.70 307.0 -10 -676 33.75 307.5 -10 -677 33.80 308.0 -10 -678 33.85 308.5 -10 -679 33.90 309.0 -10 -680 33.95 309.5 -10 -681 34.00 310.0 -10 -682 34.05 310.5 -10 -683 34.10 311.0 -10 -684 34.15 311.5 -10 -685 34.20 312.0 -10 -686 34.25 312.5 -10 -687 34.30 313.0 -10 -688 34.35 313.5 -10 -689 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188.40 1854.0 -10 -3770 188.45 1854.5 -10 -3771 188.50 1855.0 -10 -3772 188.55 1855.5 -10 -3773 188.60 1856.0 -10 -3774 188.65 1856.5 -10 -3775 188.70 1857.0 -10 -3776 188.75 1857.5 -10 -3777 188.80 1858.0 -10 -3778 188.85 1858.5 -10 -3779 188.90 1859.0 -10 -3780 188.95 1859.5 -10 -3781 189.00 1860.0 -10 -3782 189.05 1860.5 -10 -3783 189.10 1861.0 -10 -3784 189.15 1861.5 -10 -3785 189.20 1862.0 -10 -3786 189.25 1862.5 -10 -3787 189.30 1863.0 -10 -3788 189.35 1863.5 -10 -3789 189.40 1864.0 -10 -3790 189.45 1864.5 -10 -3791 189.50 1865.0 -10 -3792 189.55 1865.5 -10 -3793 189.60 1866.0 -10 -3794 189.65 1866.5 -10 -3795 189.70 1867.0 -10 -3796 189.75 1867.5 -10 -3797 189.80 1868.0 -10 -3798 189.85 1868.5 -10 -3799 189.90 1869.0 -10 -3800 189.95 1869.5 -10 -3801 190.00 1870.0 -10 -3802 190.05 1870.5 -10 -3803 190.10 1871.0 -10 -3804 190.15 1871.5 -10 -3805 190.20 1872.0 -10 -3806 190.25 1872.5 -10 -3807 190.30 1873.0 -10 -3808 190.35 1873.5 -10 -3809 190.40 1874.0 -10 -3810 190.45 1874.5 -10 -3811 190.50 1875.0 -10 -3812 190.55 1875.5 -10 -3813 190.60 1876.0 -10 -3814 190.65 1876.5 -10 -3815 190.70 1877.0 -10 -3816 190.75 1877.5 -10 -3817 190.80 1878.0 -10 -3818 190.85 1878.5 -10 -3819 190.90 1879.0 -10 -3820 190.95 1879.5 -10 -3821 191.00 1880.0 -10 -3822 191.05 1880.5 -10 -3823 191.10 1881.0 -10 -3824 191.15 1881.5 -10 -3825 191.20 1882.0 -10 -3826 191.25 1882.5 -10 -3827 191.30 1883.0 -10 -3828 191.35 1883.5 -10 -3829 191.40 1884.0 -10 -3830 191.45 1884.5 -10 -3831 191.50 1885.0 -10 -3832 191.55 1885.5 -10 -3833 191.60 1886.0 -10 -3834 191.65 1886.5 -10 -3835 191.70 1887.0 -10 -3836 191.75 1887.5 -10 -3837 191.80 1888.0 -10 -3838 191.85 1888.5 -10 -3839 191.90 1889.0 -10 -3840 191.95 1889.5 -10 -3841 192.00 1890.0 -10 -3842 192.05 1890.5 -10 -3843 192.10 1891.0 -10 -3844 192.15 1891.5 -10 -3845 192.20 1892.0 -10 -3846 192.25 1892.5 -10 -3847 192.30 1893.0 -10 -3848 192.35 1893.5 -10 -3849 192.40 1894.0 -10 -3850 192.45 1894.5 -10 -3851 192.50 1895.0 -10 -3852 192.55 1895.5 -10 -3853 192.60 1896.0 -10 -3854 192.65 1896.5 -10 -3855 192.70 1897.0 -10 -3856 192.75 1897.5 -10 -3857 192.80 1898.0 -10 -3858 192.85 1898.5 -10 -3859 192.90 1899.0 -10 -3860 192.95 1899.5 -10 -3861 193.00 1900.0 -10 -3862 193.05 1900.5 -10 -3863 193.10 1901.0 -10 -3864 193.15 1901.5 -10 -3865 193.20 1902.0 -10 -3866 193.25 1902.5 -10 -3867 193.30 1903.0 -10 -3868 193.35 1903.5 -10 -3869 193.40 1904.0 -10 -3870 193.45 1904.5 -10 -3871 193.50 1905.0 -10 -3872 193.55 1905.5 -10 -3873 193.60 1906.0 -10 -3874 193.65 1906.5 -10 -3875 193.70 1907.0 -10 -3876 193.75 1907.5 -10 -3877 193.80 1908.0 -10 -3878 193.85 1908.5 -10 -3879 193.90 1909.0 -10 -3880 193.95 1909.5 -10 -3881 194.00 1910.0 -10 -3882 194.05 1910.5 -10 -3883 194.10 1911.0 -10 -3884 194.15 1911.5 -10 -3885 194.20 1912.0 -10 -3886 194.25 1912.5 -10 -3887 194.30 1913.0 -10 -3888 194.35 1913.5 -10 -3889 194.40 1914.0 -10 -3890 194.45 1914.5 -10 -3891 194.50 1915.0 -10 -3892 194.55 1915.5 -10 -3893 194.60 1916.0 -10 -3894 194.65 1916.5 -10 -3895 194.70 1917.0 -10 -3896 194.75 1917.5 -10 -3897 194.80 1918.0 -10 -3898 194.85 1918.5 -10 -3899 194.90 1919.0 -10 -3900 194.95 1919.5 -10 -3901 195.00 1920.0 -10 -3902 195.05 1920.5 -10 -3903 195.10 1921.0 -10 -3904 195.15 1921.5 -10 -3905 195.20 1922.0 -10 -3906 195.25 1922.5 -10 -3907 195.30 1923.0 -10 -3908 195.35 1923.5 -10 -3909 195.40 1924.0 -10 -3910 195.45 1924.5 -10 -3911 195.50 1925.0 -10 -3912 195.55 1925.5 -10 -3913 195.60 1926.0 -10 -3914 195.65 1926.5 -10 -3915 195.70 1927.0 -10 -3916 195.75 1927.5 -10 -3917 195.80 1928.0 -10 -3918 195.85 1928.5 -10 -3919 195.90 1929.0 -10 -3920 195.95 1929.5 -10 -3921 196.00 1930.0 -10 -3922 196.05 1930.5 -10 -3923 196.10 1931.0 -10 -3924 196.15 1931.5 -10 -3925 196.20 1932.0 -10 -3926 196.25 1932.5 -10 -3927 196.30 1933.0 -10 -3928 196.35 1933.5 -10 -3929 196.40 1934.0 -10 -3930 196.45 1934.5 -10 -3931 196.50 1935.0 -10 -3932 196.55 1935.5 -10 -3933 196.60 1936.0 -10 -3934 196.65 1936.5 -10 -3935 196.70 1937.0 -10 -3936 196.75 1937.5 -10 -3937 196.80 1938.0 -10 -3938 196.85 1938.5 -10 -3939 196.90 1939.0 -10 -3940 196.95 1939.5 -10 -3941 197.00 1940.0 -10 -3942 197.05 1940.5 -10 -3943 197.10 1941.0 -10 -3944 197.15 1941.5 -10 -3945 197.20 1942.0 -10 -3946 197.25 1942.5 -10 -3947 197.30 1943.0 -10 -3948 197.35 1943.5 -10 -3949 197.40 1944.0 -10 -3950 197.45 1944.5 -10 -3951 197.50 1945.0 -10 -3952 197.55 1945.5 -10 -3953 197.60 1946.0 -10 -3954 197.65 1946.5 -10 -3955 197.70 1947.0 -10 -3956 197.75 1947.5 -10 -3957 197.80 1948.0 -10 -3958 197.85 1948.5 -10 -3959 197.90 1949.0 -10 -3960 197.95 1949.5 -10 -3961 198.00 1950.0 -10 -3962 198.05 1950.5 -10 -3963 198.10 1951.0 -10 -3964 198.15 1951.5 -10 -3965 198.20 1952.0 -10 -3966 198.25 1952.5 -10 -3967 198.30 1953.0 -10 -3968 198.35 1953.5 -10 -3969 198.40 1954.0 -10 -3970 198.45 1954.5 -10 -3971 198.50 1955.0 -10 -3972 198.55 1955.5 -10 -3973 198.60 1956.0 -10 -3974 198.65 1956.5 -10 -3975 198.70 1957.0 -10 -3976 198.75 1957.5 -10 -3977 198.80 1958.0 -10 -3978 198.85 1958.5 -10 -3979 198.90 1959.0 -10 -3980 198.95 1959.5 -10 -3981 199.00 1960.0 -10 -3982 199.05 1960.5 -10 -3983 199.10 1961.0 -10 -3984 199.15 1961.5 -10 -3985 199.20 1962.0 -10 -3986 199.25 1962.5 -10 -3987 199.30 1963.0 -10 -3988 199.35 1963.5 -10 -3989 199.40 1964.0 -10 -3990 199.45 1964.5 -10 -3991 199.50 1965.0 -10 -3992 199.55 1965.5 -10 -3993 199.60 1966.0 -10 -3994 199.65 1966.5 -10 -3995 199.70 1967.0 -10 -3996 199.75 1967.5 -10 -3997 199.80 1968.0 -10 -3998 199.85 1968.5 -10 -3999 199.90 1969.0 -10 -4000 199.95 1969.5 -10 -4001 200.00 1970.0 -10 diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min deleted file mode 100644 index c8c28cd7a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min +++ /dev/null @@ -1,41 +0,0 @@ -######################################################### -# Example how to run this file: -# -# 1) Choose a ransom seed (in this case 141203) -# (or use `bash -c 'echo $RANDOM'`) -# -# 2) Then, from the shell, invoke LAMMPS to collapse the polymer: -# -# lmp_ubuntu_parallel -i run.in -var seed 141203 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min -######################################################### - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 100 #(time interval for printing out "thermo" data) - -# Now minimize the system: - -min_style quickmin -min_modify dmax 0.05 -minimize 1.0e-7 1.0e-8 30000 100000000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 deleted file mode 100644 index bf129df04f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 +++ /dev/null @@ -1,110 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.min" beforehand. -# (This will create the "system_after_min0.data" file needed below.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage1 -# -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA -#thermo_style custom step pe etotal vol epair ebond eangle edihed -#thermo_modify norm no #(report total energy not energy / num_atoms) -#thermo 20 #(time interval for printing out "thermo" data) -#min_style sd -#min_modify dmax 0.05 -#minimize 1.0e-7 1.0e-8 20000 1000000 -#write_data system_after_min_t=0.data - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz -reset_timestep 0 - - -# --- run the simulation --- - - -# set the velocity to zero -velocity all create 0.0 123456 - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -#fix fxnph all nph x -0.000 -0.000 1.0 -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - - -variable nloop1 loop 300 - - label loop1 - - print "############### LOOP ${nloop1} ###############" - - # Now, change the bond-strength between condensin monomers. - # From the Naumova et al Science 2013 paper (supp materials) - # "Two-stage model: linear compaction + axial compression" - # "First, random consecutive loops with L=100 monomers (see above) were - # introduced, and anchors of neighboring loops were brought together - # using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. - # To avoid abrupt motion of the loop anchors, the force was gradually - # turned on over the first 300000 timesteps, with k linearly increasing - # in time from 0 to 10 kT." - # Do this by changing the parameters in the force-field for these - # bonds. - # - # Formula used for "bond_style harmonic": - # Ubond(r) = k*(r-r0)^2 - # bondType style - #bond_coeff 1 harmonic 0.1 0.5 - - variable time equal step - variable KbondC equal $((v_time+1)*(10.0/300000.0)) - print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat - - #bond_coeff 1 harmonic ${KbondC} 0.5 - bond_coeff 1 harmonic ${KbondC} 0.5 - run 1000 - - next nloop1 - jump SELF loop1 - -write_data system_after_stage1.data - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 deleted file mode 100644 index e429fc8825..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 +++ /dev/null @@ -1,90 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.stage1" beforehand. -# (This will create the "system_after_stage1.data" file.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage2 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1 -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_stage1.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz -reset_timestep 300000 - - -# --- run the simulation --- - -# set the velocity to zero -velocity all create 0.0 123456 - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - -# atomTypes pairStyle epsilon sigma rcutoff -# 10nm-fiber -#pair_coeff 1 1 lj/cut 1.0 1.0 2.5 -#pair_coeff 2 2 lj/cut 1.0 1.0 2.5 -# 30nm fiber (4.25^(1/3)=1.6198059006387417) -pair_coeff 1 1 lj/cut 1.0 1.6198059006387417 4.049514751596854 -pair_coeff 2 2 lj/cut 1.0 1.6198059006387417 4.049514751596854 - - -# During stage 2, add attractive forces between all pairs of non-consecutive -# condensin anchors. These forces are stored in the table file below: -# bondType bondStyle filename label -bond_coeff 2 table table_bonds_stage2.dat STAGE2 - -# During stage 2, I assume the stage-1 bonds remain in place -# (They have length 0.5. -# After 300000 timesteps during stage 1, the "k" value should be 10.0.) - -# bondType bondStyle k r0 -bond_coeff 1 harmonic 10.0 0.5 - -timestep 0.005 -run 1700000 - -write_data system_after_stage2.data diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt deleted file mode 100644 index c3c4faecb1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt +++ /dev/null @@ -1,20 +0,0 @@ -# CG model of benzene where each molecule is represented as an ellipsoid -# and the intermolecular interactions are described with the Gay-Berne potential -# -# Do not expect realistic behaviour from this example. -# The long-range electrostatic interactions are missing. -# -# To build the files which LAMMPS needs, follow the instructions in -# README_setup.sh -# -# To run the simulation in LAMMPS, follow the instructions in: -# README_run.sh -# -# Finally, to view the simulation results in OVITO, follow the instructions in: -# README_visualization_OVITO.txt -# README_visualization_OVITO_ellipsoids.png -# -# -# This example was provided by Otello M. Roscion (U.Southampton) -# and Matteo Ricci(U.Bologna) Many thanks for editing and debugging -# moltemplate code to get this working! diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh deleted file mode 100755 index 91e79124e1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -# The file "run.in.npt" is a LAMMPS -# input script which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.npt # simulation at constant pressure - -# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", -# and has many other names depending upon how it was compiled.) - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh deleted file mode 100755 index 3a5a6d2e67..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh +++ /dev/null @@ -1,19 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # Run moltemplate with the "-allow-wildcards" and "-nocheck" arguments - # as well as a custom -atomstyle - - moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt \ - -allow-wildcards -nocheck - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt deleted file mode 100644 index cd2498b1a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt +++ /dev/null @@ -1,12 +0,0 @@ -You can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, thought. Invoke ovito using: - -ovito traj.lammpstrj - -On the right panel of ovito, under the section "LAMMPS dump" click on the button "Edit column mapping" and enter the fields as specified in the attached png file. On the same panel, tick "File contains a time series" to display the entire trajectory. - -A screenshot of these settings is available: -README_visualization_OVITO_ellipsoids.png - - -Otello M. 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg deleted file mode 100644 index 246ee5462527237be5bf22d1e13febf7624317fb..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 85276 zcmex=9G120;$SM5Y2}MkNL&K}Kdl#{WkcWEmJ4n3x$s?qz@iHg*g@f5nm2&UrDCI%m3`dC4Uv zW`yzaalH7(@t?uBSmAZh+|}y7CfBFFHM#7o>1%S?E7;fM(v-`-CQAtmm`3Lw)4tuk zqg*iD?DmYae0J53I?lFQ_U+?dZ#n;|O6^wrRaatf@%s@;;&v-W%FZ$(Y5!2b*j ztlDy7*cav2O2urLzkb!y(n>9l_1#*we#!qCrc_z|UE!^$x)0=-=XvM||m$a8#E!VI`OK>_Z(Y^Mc;rg-1 z>GtQA?drOa?%rDyvt^^=q~A|xHKbT@&)w2C{p~piIkWS}|1S9Z_1p}>u$D6ux27N7 z^WyTmmEUd)2kp8dHt9>poDh)~4VBiE9>Lb-kH7!pGq38nawBW@&Mlr#SpF%qxte+% zI5o%7`z-$_PM^su%k~;>b@BUhIndhDlq2-@qWOU)d#z%I=J^Bs3V&*kr*BXRu9oTuRPtCE zH|vLohsqqrPkwtIol46ov6p@J#Nfdx*-S^zfWHT2Wu2DC?aKD{+mk68J!!Q=uc2P( z%fzkT-Ay7lqMRnxCvhl0{(kL(cVf^~37eafrm%~g2zVyo$>>t^V1iqH^Lh`ZJrlBT zLsIRvX*0`%SAADaYn9EDYE>~>=^31&!X6aT#DDMv`@i;h{j5E=c$bIF_syIsDkh=T zbNc6l*Yi0YkJ))Llvyip{Jhd}#)=c2YwyiEvSd}(%Ydmt&bn8;HH-pfU456{Q=Z{y zJLS2B`r9>o-In^IW{#*?t=B!5UVmBQ87y!%Xqili$5AcS3pbwZ5il^Ye$(@J>kF2b zaYAfcw_Wzl%3Zx~az*fUt6o##MT%FAVsiv6mrKev&YyVy^Ad?!9y8W%o0a|Pac3r1 z)D?l2o|Rq}40X@r!nZQrx8$}iHk)zihu7M@ay{oOPEL3g6<(j8G_CsYR?AM&6^4>M zhnyr+IdeJX85I)vfANN2x4EWw_vnU|ALgg!NW7XFQ+aHf$Rw%!0~c9J>Wv)jfAFoT zE%_*PPjp(}&#AA9j{h}&9=fDeXrZsk<(N~Oh%eR%7krp1Rz0uJ*!XI8p;k!8{)oG( z-&T1icPQqXtv~N6zcJOX`HyVGt>Y^Wq^MQ>QPyiJ zd?%#mqc@{=?o*!H!+ARY859Js6{%cZxk>X%<)uf?p>DxEy4MyiOw_7PRB2(VVwu?U zpTVkqciHLLQn%Uz7jIXZ8{<7e%P8mr@3H!08=`~!IJtsE8vA!LuiLD!Db3dCX3I?N z;7N~JohNKf*DjqZHf`O%Q$bwqAKW(c_Df$jO9(!+x_jHR9k0G!ReHK5;HuX4$ffck zRt;R*g<8&QO^Pq5XntXGe^sbyy?Farg3HKeiwrR0gLSyx|r(g?8U0}RFzlokIb4TyCRP3kFM@``B|@f)y>Zq zN4_o5^GI~qwx8=l!_p;xkDCggsPDBea+o;dv}gdskLCBZPH&j$vizObIip>@p-);h zEduiFlvNe}d_1ik@w+Zj`FVW%i;qcpSGZ;=E%BP^KI!nJ;%~Vxo@yR{=X9n1L-_~8 z*IPHRY8_qf{CTIshPd238+WAzpAPL~U|^oWX2rn2ZC_j{+so;^3m#@Zm#JE?B-K>?Q3RryUl5~igA0@cwiHAexgM_^K&hRblC}YMtrjEaVtXK+a7JT4W5}N zeb($qX13StTvhGw=7;xa+K4yb;PUwS=5=}2lC#p6FBazSWW92*YsLC)oFDCOIQI$# z_t|~BeB*e<@rtVt4HooG?KeviFJY>9Q=c_A>SfeB?!8y%^dE`N-G93)$=&{+s(!%f zw#~8CMXsXnOu4kLa(MMhwzSD_?-kOz zZDpS>m(l4&UClS@OP+cJ9RE0n=apu{=@l_@3)Yt}HCUz;6d>W8nh{mGR<}i0rOeXo zo`-#D!na;W_24Lx1`oL}cJIUewrpE^lkH=}pHmeTMrWogtv+|rQQPs*2L2QO8NM_( zaa^#J>T&GG1kJPj)WT^JQ0FUyU-! 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a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py deleted file mode 100755 index 7240296584..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/bin/python2.7 - -import os,sys -from fractions import Fraction -from numpy import * - -### PARAMETERS ### -sigma = 1.00 -epsilon = 1.00 - -b_hh = 0.95 * sigma -b_ht = 0.95 * sigma -b_tt = 1.00 * sigma - -r_init = 0.000001 -r_max = sigma * 3. -r_space = 0.01 -################## - -### INPUTS ### -if len(sys.argv) == 2: - w_cut = float(sys.argv[1]) -else: - w_cut = 1.6 -# 1.6 seems to be 'good' for vesicles, bilayers 1.4 -############## - -def WCA_energy(b, r): -# Calculate WCA energy - E_pot = 0 - val1 = math.pow((b / r), 12) - val2 = -math.pow((b / r), 6) - E_pot = 4 * epsilon * (val1 + val2 + 0.25) - return E_pot - -def WCA_forces(b, r): -# Calculate WCA forces - Force = 0 - val1 = 24 * math.pow(b, 6) / math.pow(r, 7) - val2 = -48 * math.pow(b, 12) / math.pow(r, 13) - Force = -(val1 + val2) - return Force - -def Tail_energy(b, r, r_cut): -# Calculate extra Tail energy - E_pot = 0 - if (r < r_cut): - E_pot = -1 * epsilon - else: - val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) - E_pot = -1 * epsilon * math.pow(val1, 2) - return E_pot - -def Tail_forces(b, r, r_cut): - Force = 0 - if (r < r_cut): - Force = 0; - else: - val1 = math.sin((math.pi * (r - r_cut)) / w_cut) - Force = -math.pi * val1 / (2 * w_cut) - return Force - - -############## -ofile = open('tabulated_potential.dat', 'w') -tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) - -# Setup up formatting & distances in all arrays -for i in range(int(r_max / r_space)+1): - tot_potential_hh[:,0][i] = i+1 - tot_potential_ht[:,0][i] = i+1 - tot_potential_tt[:,0][i] = i+1 -for i in range(1, int(r_max / r_space)+1): - tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space - tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space - tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space -tot_potential_hh[:,1][0] = r_init -tot_potential_ht[:,1][0] = r_init -tot_potential_tt[:,1][0] = r_init - - - -ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) -num = len(tot_potential_hh[:,0]) - -### Calcaulte first potential, H-H -ofile.write("HEAD_HEAD\n") -r_cut = 2**Fraction('1/6') * b_hh -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) - tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) -ofile.write("\n") - - - -### Calcaulte second potential, H-T -ofile.write("HEAD_TAIL\n") -r_cut = 2**Fraction('1/6') * b_ht -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) - tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) -ofile.write("\n") - - - -### Calcaulte third potential, T-T -# Also include extra tail-tail attraction term -ofile.write("TAIL_TAIL\n") -r_cut = 2**Fraction('1/6') * b_tt -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) - tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) - -max2 = int( (r_cut + w_cut) / r_space) -for i in range(1, max2+1): - tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) - tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) -ofile.write("\n") - - -sys.exit() diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt deleted file mode 100644 index 64ea1785f3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt +++ /dev/null @@ -1,46 +0,0 @@ -# CDlipid is a lipid model from: -# "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 -# (Author: David Stelter, BU) - -CDlipid { - # 3-bead model of COOKE, KREMER, DESERNO - write_once("In Init") { - units lj - atom_style full - - bond_style hybrid fene - angle_style hybrid harmonic - pair_style hybrid table linear 600 - pair_modify shift yes - special_bonds lj 0.0 1.0 1.0 - - neigh_modify every 1 delay 1 - neighbor 0.3 bin - } - write_once("In Settings") { - pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD - pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL - # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) - pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 - bond_coeff @bond:B fene 30.0 1.5 1.0 1.0 - angle_coeff @angle:An harmonic 10.0 180 - } - write("Data Atoms") { - $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.46 - $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 - $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 - } - write("Data Bonds") { - $bond:b1 @bond:B $atom:1 $atom:2 - $bond:b2 @bond:B $atom:2 $atom:3 - } - write("Data Angles") { - $angle:a1 @angle:An $atom:1 $atom:2 $atom:3 - } - write_once("Data Masses") { - @atom:H 1.0 ## Head Bead - @atom:T 1.0 ## Tail Bead - } -} # CDlipid - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt deleted file mode 100644 index 59e08aeb2b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,74 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained lipids -# (implicit solvent). "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - - - -import "cooke_deserno_lipid.lt" - -lipids = new CDlipid [32].move(1.178585, 0, 0) - [37].move(0.589293, 1.02068, 0) - [2].rot(180, 1, 0, 0) - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,10.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 37.71472 = 32 * 1.05 * 2^(1/6) -# height: 37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2 - -write_once("Data Boundary") { - 0 37.71472 xlo xhi - 0 37.76516 ylo yhi - 0 20.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 2^(1/6) σ units in the X direction -# 37 * 2^(1/6) * sqrt(3)/2 σ units in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of lipids, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new CDlipid [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new CDlipid [2368] # 1-D array. Note: 2368 = 32x37x2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer as above. -# -# 2) If you want to create a bilayer from a mixture of two lipids (named -# "lipidA", "lipidB"), you must replace "CDlipid" in the command above with -# random([lipidA,lipidB],[710,1658],12345) -# Here "710,1658" are the number of each molecule type (must sum to 32*37*2), -# and "12345" is an optional random seed: -# lipids = new random([lipidA,lipidB], [710,1658], 12345) -# [32].move(1.178585, 0, 0) -# [37].move(0.589293, 1.02068, 0) -# [2].rot(180, 1, 0, 0) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 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2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min deleted file mode 100644 index 712eca1a76..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min +++ /dev/null @@ -1,25 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle -thermo 20 # time interval for printing out "thermo" data - -#min_style quickmin -#min_modify dmax 0.03 -#min_style hftn -#min_modify dmax 0.05 -minimize 1.0e-7 1.0e-9 100000 300000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt deleted file mode 100644 index e9294a96d8..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt +++ /dev/null @@ -1,58 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.01 -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 200 # time interval for printing out "thermo" data - -velocity all create 1.1 12345 - -fix fxlan all langevin 1.1 1.1 50.0 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - -# Note: The temperature is 1.1*ε -# (ε = "epsilon" used by the coarse-grained lipid) -# Note: The langevin damping parameter is now "50.0" in units of time -# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" -# This is grossly underdamped compared to the real system, -# but it leads to more efficient sampling.) -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 1000000 - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt deleted file mode 100644 index 85c16a0b73..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt +++ /dev/null @@ -1,49 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# To run this simulation, you should first equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a data file "system_after_npt.data" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: - -read_data system_after_npt.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 0.01 -dump 1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - -velocity all create 1.1 12345 - -fix fxlan all langevin 1.1 1.1 500.0 48279 -fix fxnve all nve - -# Note: The temperature is 1.1*ε -# (ε = "epsilon" used by the coarse-grained lipid) -# Note: The langevin damping parameter is "500.0" in units of time -# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" -# This is grossly underdamped compared to the real system, -# but it leads to more efficient sampling.) - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 20000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 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2.890000 -0.000802 -0.049416 -291 2.900000 -0.000384 -0.034203 -292 2.910000 -0.000118 -0.018979 -293 2.920000 -0.000005 -0.003750 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt deleted file mode 100644 index c0fc605b6f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt +++ /dev/null @@ -1,16 +0,0 @@ ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: -"Tunable generic model for fluid bilayer membranes" -Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh deleted file mode 100755 index eb3fe7089a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpiexec -np 4 lmp_mpi -i run.in.npt -#or -#mpiexec -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh deleted file mode 100755 index 0d1c3fd00e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f tabulated_potential.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt deleted file mode 100644 index f70bc3b753..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} - pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg deleted file mode 100644 index fb45910d88dce93ecb7d7cecf7db4e8700b663b3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5344 zcmex=9GX20;#n0}Lt5jDieIf{e_9jQ@`?$S^Q6Ff)Px0}QaTv2(C6Gl68K85tRv zm>C&iQVa|XOe~DdY^?16Z!z#NGcqs+j&gNW^)V>A=1|{Qpb-Q0W zNAI=Qowp2Y(CjqdzeFZ6i52SbqYJlpLr zqSi!S+?F?I%4^B9by9D>{Q1|r{CNXgq-N3H)t_gVz50CHP&3Wvn455DX6e=_1;%)b zw5vCJcRwlCzxXKmAV>Dpm0#}dRba4ePrFlhbmvU}R}RPIc};&$_pN4NVAl4Y_4Uq` z*}4JeV&|On+aG#v1_R^N;A5P}vaj#4iOiPs_ac5_E(7CFi_bG#+k3CqJzrcF zIdN~g+1h9K?6&TE_|}6#Q>yUvoEUvO7SnjM;9066mzV9$w$Hnt_V)H02A)g%EO+;{ zPCnhYG~C$qv%~duO4sWC#{4Q?cY{ITV_~^A=X)ii(2sv@tcwN9t>y>Xb$uyfV4l0@ zPpZuxoi86>oLZP~`0vT?^xIRmIWQPY%{Wjox9a%Z?%c|>s}EkKUy?m{fPqDy$cxZEDHDQa<@yb`}pwKOW9B2I_Xgw(fd~K`h3BMK|{*$ z%$&5{+nZ&J&(FEn8T9%^K??D`Q~GjF-82{Lsm#$30iitmU#%7Ro~(72$LIC*+Hl;iobhe*Ex9Rs8yFa! zuJ;tJGSa>}?cshqNP1xYe}q9(fPs;Pi4m0ap~;Aak%^g=flYy3P)JxrQB=vyLD|62 z`2Q^i4n{@>MpmZ3O1jMA(i_4pBb8J0zeGjx`>9U5R(kkRs}a|8|4zoK`ipK!C;Y3{ zJG7g3!%x0offLtGMWo2=e>^>W=dYvnvR9smzk2j{hxPBL0dkMII1i~D+pRYJv`O$@ z-sb+Gi?3H5*e_szG-GWvQ`8-!G#~eJPqWO|uXFe0zqZ@x%{_I;@y8rtk53mp?l|dn zZfe8Qh)=J=HZ7bgKI_3lA+L!M2{)B&4Wxd)(^;`{;eypquPh1AWxhd)z%ZY*-z7V(5 z$~8KHqNTfCZSt&FcJXZzzukEHzLu+}gp1weG}9X{e?NyCU%FxORm|QtBD}`oKZEG9 z9XYyoPy14qevj-r8|FGY>v3Vs>8fMOM`u|UwrC}H#Z+d^aJ)Nt>46=Sc9u#?bAh(&Z+RolcQ_W5fq_&p&=<4mvriRtm)o)B1g*XGS$HU-39;(k&f< zSE{C|&kXjgnkl`bSd5u*`t+9b0ebp(_8er{vuBT5m{s}8X6`c=wye1R-uWl%v&|9t z61Nk5dqjiJybk_swdFs9&+EX?TDuG`Cp^%t_|KsD?auEj7lJ*`1oHSlq3*igNxv&5o#dJ%WZ=aWcUtS_-3sjpf&LGUrf*Uw-ug9Bu*Ud9 z>b+fy-^BCGG%}0$UAp|^$%!XspO1;?dtNxHj`x)8lbYjRd(Zq_*Zp_?#E-p9-}9fu zB)9Jm`{#e{<@#UQ^J=7)|5b|?i>^`laML<5`B&s#_nU`IO^Y9YtuUR{d**7q=C`=c zMKj+_ti8BNRd-pz+UTpnoz=17wi|M;lw7*x$v-k zil1KGxj?Qy@i1NgRo+DhSFGll!n^EX@T9$#OO{XDe0|kgi+4Ix1m3I(3k%nf3gz5) z{@|*=%VLa9msOdcio1EpzOuqJ$ZLU-L$e@`bAmD`A2+z_DMc(7P{h5vHcODGzeY1Xrs@)y#^jEPTChUY5?ng;%sXf&$&F_wy{2 ztd^Um6BXh%cG~kny&@jwm#Y^d{4>uxNsq(+miV$&nJ~Ia?LP3 z(Hj={W*Jl8rhhZrL@xc+7GZfWk?yzFbkC9}N9~k71e7)gimdH$<5%>2eAx19_<}9k zKZAR>gaoSHG%(ob|HksNQC^1kilyZ;JQjx+yQ48h#pylX9!s8VdbRX(!>t;{PRl~KS-$LXpXaTe zH&s5GCDh#|YYE51^;_2ev`aKP>a6p+VX4H0WQKriOm{u~Ljw0d6}@7wEY!ctDcWhv zyi@6GkIr7iE97Hy_oxGM|=~dBk=-_FBXkx=>Nq6ZJKEJ<}X#Dwp{9$@Tt^E^L_8#tYUZz);^D}bBYx=CqjeEJ*rS_rD zhD(x}wjv4v{3k)_T~mM&R7|rmvcOuDj0}Q`hK>q>iG__57aDB5_(8zo;Kzs1q|Ior z_-~TN^A+LSXpI#21D=;k;4EYwx33M+Vi%0QKyIcBPuW7;#>mpPF~6ipiJvo?4joR`bfXdhgQuPl3WSUfz^l!eGd)vi!^RU0o#6Y_>~Z^V|Pg8b#uqY&(~Imyjr#Q$A5-vb|)AAVNhXClKIa2Kt}7% zFL|5Qj=FCy-#NmwjpG>G>49yH|VCZ%$fL~;dI<;frh(l zwrT}UOr7yM&9P?5k6$u*>XSjvHvuf*=2Ct?W3;l+`?z98(uU%Kh}Bb zCbQ_7w`ZzYSS~MK@?^s62$=`XGtMoHZ}|9Z-}YO_FGv@DfB!|=QabZ%>C>6NmPd

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zcuHl>En+QqKVvz?mLK7Kd2aT37Qxo^riLGu*MDrzautX;7SI-N7q^4Kg0Eiqa^!!8 Vm<`Vkr!a41oTk10KSTfjn*iTk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg deleted file 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necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg 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animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg deleted file mode 100644 index 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zLJpg#Y3a5m8VhYzV-mkUe@|2hyX=A2vVZ44)Ox#PdC=-_X>s?LD>Oa!v6|W0UK?aK zspY$Lr^VmPQp(&D&uz@QEKz*twZQKAJYOnTANyDKI6CXM-u>L%Z69Aex!iGkL-9H3 zpw8Dl%dfbt?VERTOJBM;s4=2HwRoE^1 Ge-i)>Hu?1c diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index 074b55c735..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 907732fa19..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt deleted file mode 100644 index a27595559e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "1beadFrustrated_variants.lt" - - -protein = new 1beadUnfolded - - - -# Note: The protein begins in an "Unfolded" conformation. If instead -# you want it to begin in the folded or misfolded conformations use: -# protein = new 1beadFrustrated # or -# protein = new 1beadMisfolded - - - -# ("27.0" is the length of the protein when maximally extended) -write_once("Data Boundary") { - 0.0 27.0 xlo xhi - 0.0 27.0 ylo yhi - 0.0 27.0 zlo zhi -} diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 0.0758754834523 -23 22.0 -4.49328703609 0.0749161804868 -24 23.0 -4.56769153408 0.0738800794563 -25 24.0 -4.64102186743 0.0727680008923 -26 25.0 -4.71320253365 0.0715809208518 -27 26.0 -4.78415908407 0.0703199708131 -28 27.0 -4.85381827903 0.0689864371778 -29 28.0 -4.92210824234 0.067581760373 -30 29.0 -4.98895861476 0.0661075335571 -31 30.0 -5.05430070586 0.0645655009259 -32 31.0 -5.11806764409 0.0629575556235 -33 32.0 -5.18019452449 0.061285737258 -34 33.0 -5.24061855376 0.0595522290273 -35 34.0 -5.29927919225 0.0577593544584 -36 35.0 -5.3561182925 0.0559095737673 -37 36.0 -5.41108023395 0.0540054798439 -38 37.0 -5.46411205346 0.0520497938726 -39 38.0 -5.51516357127 0.0500453605949 -40 39.0 -5.56418751203 0.0479951432253 -41 40.0 -5.61113962059 0.0459022180302 -42 41.0 -5.65597877221 0.0437697685824 -43 42.0 -5.69866707689 0.0416010797029 -44 43.0 -5.7391699774 0.0393995311046 -45 44.0 -5.77745634094 0.0371685907508 -46 45.0 -5.81349854393 0.034911807945 -47 46.0 -5.84727254977 0.0326328061676 -48 47.0 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0.0706775413231 -353 352.0 -2.13810701636 0.0717270740805 -354 353.0 -2.21034115987 0.0727339066469 -355 354.0 -2.28355983986 0.0736957705223 -356 355.0 -2.35771696194 0.0746104183955 -357 356.0 -2.43276419776 0.0754756307561 -358 357.0 -2.50865101613 0.0762892225281 -359 358.0 -2.58532472075 0.0770490497051 -360 359.0 -2.66273049463 0.0777530159679 - -# Table of the potential and its negative derivative for frustrated beta sheet -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 - -FRUSTRATED_BETA -N 360 DEGREES - -1 0.0 -2.55809068762 0.0731724739818 -2 1.0 -2.63154144494 0.0737195744566 -3 2.0 -2.70551060968 0.0742089966437 -4 3.0 -2.77993963883 0.074639023134 -5 4.0 -2.85476830901 0.0750080115297 -6 5.0 -2.92993479441 0.0753144003899 -7 6.0 -3.00537575069 0.0755567150326 -8 7.0 -3.08102640456 0.0757335731758 -9 8.0 -3.15682064892 0.0758436903983 -10 9.0 -3.23269114341 0.075885885404 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b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt deleted file mode 100644 index 185d03cf15..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt +++ /dev/null @@ -1,50 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Keep the chaperonin fixed. Only let the protein move. - -fix fxlan proteins langevin 0.25 0.25 1.0 48279 -fix fxnve proteins nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -# Just run it long enough for it to collapse (not fold) -# (If you need to run it longer, then dump trajectory data less frequently.) -run 50000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt deleted file mode 100644 index fd7c2ba7d1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "unfrustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# In this example, the protein is placed inside a repulsive sphere -# of radius 6.0 sigma which confines its motion. -# (This sphere is sometimes called the "chaperonin", because -# we were using it to model the crude behavior of a chaperonin cavity.) -# -# During this short simulation (run.in.nvt) the protein evolves -# from an unfolded initial conformation to the folded state. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh deleted file mode 100755 index 042f73a287..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - 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Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg deleted file mode 100644 index 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zFiK>pcH#zjF-YX`R7_hRwX<$nx2fIgrIpaayHTlmGdF}t6<(V1&#-Cg7wHLpw*@0R zW$c^2?dVSl+1=3fW{SzucENiLl~!^w>BnmJYI?0Y(^7RkX}gx->)2k`!*Lv$e)3CK zZd;K(v#5|W{J4KmT&bjd!vmJmKML|u8#BE&uF`Z=@n5Sdy3i|Vn`BoI(r$V#IH&&q FO#ne>4dVa+ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 9b4ff25354..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,274 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4SheetBarrel { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, -6) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, -4.5) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # Interactions between different atoms use "repulsive wins" mixing rules - - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # We use the same bond-angle forces whenever - # there are 3 consecutively-bonded atoms: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - - - # From the Bellesia et al 2010 paper: - # for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta)) - # for turns: U_{dih}(\phi) = 0.2*cos(3\phi) - # - # General formula used for "dihedral_style fourier": - # U_{dih}(\phi) = \Sum_{i=1}^m K_i [ 1.0 + cos(n_i \phi - d_i) ] - # - # Syntax: - # dihedralType dihedralstyle m K_1 n_1 d_1 K2 n_2 d_2 ... - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - } - # Note: This next rule is not needed: - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - # (By reflection symmetry, it's equivalent to the rule above.) - # - # Note: The example in ../../membrane+protein/moltemplate_files/ - # demonstrates how to define dihedral angles for this model - # in an alternate way which might be easier to understand. - - - # --- Mass Units --- - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses (in reduced units): - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh deleted file mode 100755 index 852b9b76f2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh +++ /dev/null @@ -1,13 +0,0 @@ -# run moltemplate this way - -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data -# which are needed by LAMMPS. - -# ------ Other versions: -------- -# -# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file, -# then you must run moltemplate this way: -# -# moltemplate.sh -overlay-dihdedrals system.lt diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt deleted file mode 100644 index 82bc8c5c43..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt +++ /dev/null @@ -1,13 +0,0 @@ -This directory contains other versions of the same molecule -(with the same force-field), implemented in different ways. - -charmm/1beadProtSci2010.lt <-- This applies multiple "charmm" dihedral angle - forces to the same quartet of atoms to create - a Fourier series. (No packages needed.) - - NOTE: You must run moltemplate this way: - - moltemplate.sh -overlay-dihdedrals system.lt - -class2/1beadProtSci2010.lt <-- This uses the "class2" dihedral angles forces - (You must build LAMMPS with the CLASS2 package) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt deleted file mode 100644 index d57186bee7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt +++ /dev/null @@ -1,411 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - write_once("In Settings") { - dihedral_coeff @dihedral:turn charmm 0.2 3 0 0 - dihedral_coeff @dihedral:term3 charmm 1.2 3 0 0 - - dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65 0 - dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62 0 - dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60 0 - dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57 0 - dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55 0 - } - - #write_once("In Settings") { - # dihedral_coeff @dihedral:turn charmm 0.2 3 0.0 0 - # dihedral_coeff @dihedral:term3 charmm 1.2 3 0.0 0 - # dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65.0 0 - # dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62.5 0 - # dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60.0 0 - # dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57.5 0 - # dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55.5 0 - #} - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # The dihedral interaction between backbone atoms in the helix or sheet-like - # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi) - # where delta is a constant used to control the bias between helices/sheets. - # As of 2013-4-07, the "fourier", "table", "class2", and "charmm", - " dihedral_styles can implement this potential. - # However dihedral_style "charmm" can only handle one cosine term at a time. - # So we use two commands to create two dihedral interactions for the same - # set of of four atoms ("cos3" and "delta60_0"). (To allow the - # superposition of multiple dihedral interactions on the same atoms, - # be sure to run moltemplate with the "-overlay-dihdedrals" argument.) - # - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - - @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - - # Comment out the next 4 lines: (They are redundant with the lines above) - #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - # (Redundant: The LLHH pattern is identical to HHLL after order reversal) - # (Redundant: The LHLH pattern is identical to HLHL after order reversal) - - # Right now the dihedral-angle settings are "unfrustrated", meaning that the - # peptide backbone is equally happy to adopt helical or sheet-like secondary - # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)). - # You can change that by changing "delta60_0" to one of the other choices. - - # Any dihedral interactions containing "N" atoms use the @dihedral:turn - # interaction (which is much weaker). - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # Comment out the next 4 lines: (They are redundant with the lines above) - # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt deleted file mode 100644 index a0e305f844..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt +++ /dev/null @@ -1,385 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid class2 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 0 0 0 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - - # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60) - # (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120)) - # and 1.2*cos(3x) = -1.2*cos(3x-180) - # and 0.2*cos(x) = -0.2*cos(x - 180) - # This way, the energies match exactly with the implementation using charmm dihedrals.) - # - # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3 - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0 - dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0 - - # All of the cross-terms (for the class2 force-field) are zero (see docs): - dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0 - dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 aat 0 0 0 - dihedral_coeff @dihedral:turn class2 bb13 0 0 0 - } - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - - #### Comment out the next 6 lines: (They are redundant with the lines above) - ## @dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - ## @dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - ## @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - ################################################################### - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt deleted file mode 100644 index 6300c4ce3f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt +++ /dev/null @@ -1,12 +0,0 @@ -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -prot = new 4HelixBundle - -write_once("Data Boundary") { - 0 100 xlo xhi - 0 100 ylo yhi - 0 100 zlo zhi -} - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt deleted file mode 100644 index a0f02dc738..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt +++ /dev/null @@ -1,44 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.008 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.4 0.4 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.4. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0. -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 500 #(time interval for printing out "thermo" data) - -restart 10000000 restart_nvt - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt deleted file mode 100644 index 990c6f2f56..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt +++ /dev/null @@ -1,114 +0,0 @@ - This example shows how to build a multicomponent spherical vesicle. - The lipid bilayer is composed of two different lipids (DPPC and DLPC). - The vesicle also contains trans-membrane protein inclusions. - - The coordinates for the vesicle are constructed by PACKMOL (see below). - - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires PACKMOL. You can download PACKMOL here: - - http://www.ime.unicamp.br/~martinez/packmol/ - - (Moltemplate does not come with an easy way to generate spherically-symmetric - structures, so I used the PACKMOL program to move the molecules into position.) - -2) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -3) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - ------- Details ------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -- Interactions between the proteins and lipids -- - -This is discussed in the "system.lt" file. - ---- Building the files necessary to run a simulation in LAMMPS --- - -step 1) Run PACKMOL - - Type these commands into the shell. - (Each command could take several hours.) - -cd packmol_files - packmol < step1_proteins.inp # This step determines the protein's location - packmol < step2_innerlayer.inp # this step builds the inner monolayer - packmol < step3_outerlayer.inp # this step builds the outer monolayer -cd .. - -step 2) Run MOLTEMPLATE - Type these commands into the shell. - (This could take up to 10 minutes.) - -cd moltemplate_files - moltemplate.sh system.lt -xyz ../system.xyz - mv -f system.in* system.data ../ - cp -f table_int.dat ../ -cd .. - ---- Running LAMMPS --- - -step3) Run LAMMPS: - Type these commands into the shell. - (This could take days.) - -lmp_linux -i run.in.min # Minimize the system (important, and very slow) - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - -If you have compiled the MPI version of lammps, you can run lammps in parallel: - -mpirun -np 4 lmp_linux -i run.in.min - or -mpirun -np 4 lmp_linux -i run.in.nvt - -(Assuming you have 4 cores, for example.) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt deleted file mode 100644 index f1b1904a8d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt +++ /dev/null @@ -1,20 +0,0 @@ -WARNING: - - This is not a realistic simulation of proteins in a lipid membrane. This -example was only intented to be a technical demonstration to show how to -combine totally different kinds of coarse-grained molecules (with different -kinds of force-fields) together in the same simulation in LAMMPS. Tuning the -force-field parameters to get realistic results was not the goal. I did -not take the extra time to do this. If you have suggestions for changes, -please email me (jewett.aij at gmail dot com). - - In addition, I have noticed that newer versions of PACKMOL do not -always succeed at generating a spherical vesicle in a reasonable amount of time. -(You may have to play with the .inp files in the packmol_files directory - to get PACKMOL to produce any files at all. - -(NOTE: This example also demonstrantes how to use an external program - ("packmol") to generate the coordinates for the atoms in the system. - PLEASE USE "packmol", NOT "ppackmol". -the parallel version of "packmol". - This is because "ppackmol" is more likely to get caught in infinite loops.) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh deleted file mode 100755 index fcc87a6bf4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with MOLTEMPLATE and PACKMOL: -# system.in.init, system.in.settings, system.in.coords, system.data, -# and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.min # Minimize the system (important, and very slow) - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.min -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh deleted file mode 100755 index fa3986e737..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh +++ /dev/null @@ -1,69 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -# First, generate the coordinates (the "system.xyz" file). -# (This can be a very slow process.) - -# check if packmol exists before running -if ! hash packmol 2>/dev/null; then - echo "packmol not found. This example cannot be run." - exit 1 -fi - -cd packmol_files - - # You must run each packmol commend one after the other. - # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding - # "inp" file. This should not happen. You can also usually interrupt - # packmol after 30 minutes, and the solution at that point (an .xyz file) - # should be good enough for use. - packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) - packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes - packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - - # NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the parallel - # version of packmol using OpemMP. This example has NOT been tested - # with "ppackmol". Our impression was that the "ppackmol" version - # is more likely to get stuck in an infinite loop. -Andrew 2015-8) - - - # Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates - # in all the atoms of all the molecules. Later we will run moltemplate.sh - # using the "-xyz ../system.xyz" command line argument. That will instruct - # moltemplate to look for a file named "system.xyz" in the parent directory. - # So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it - # to this directory so that later moltemplate.sh can find it. - - mv -f step3_outerlayer.xyz ../system.xyz -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz ../system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg deleted file mode 100644 index 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zgv0C^Ox=c}hyHEcE$MLL^2(L(drTb*f`s~0RzGLsFkND_UhwZd#si11Nll*oCxQ1t zkFfB+_&tmP+&k?5Y^hCKGN!KJ9>KN^Yo8X7hOqGQM&guhCjmNYE0;Y$qws7zZ_La zs(h$(QP}6^)B|BHAHD7G3G7Ib+#F^1;if{<1(ocd_pDYZXvE0>t7T~sK4-2}@c4P` zq40Ab7DR9`+esQNTj^OBAJM_EWrO6ec?LO0OjzY)Ci%IXPMzdjUU4g=MfSbd^hY}k pUh>Y>srNJ7Br?7D@-+?xg-tzChZJ4YA1*k!K-{GM%YTOdHvx2kR-ga? diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 2e510ebd9e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) - - 4HelixInsideOut.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 4.8 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index 38b1b48f88..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) - - 4SheetBarrel.scale(0.8) - 4HelixBundle.scale(0.8) - 4HelixBundleLoose.scale(0.8) - 4HelixInsideOutLoose.scale(0.8) - 4HelixPlanar.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh deleted file mode 100755 index a5590ffa00..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# ---------------- Prerequisites: ------------------ -# You must run packmol to generate the coordinates beforehand. -# Afterwards, move and rename the final coordinate file to "../system.xyz" -# To do this, check the README.sh file in the ../packmol_files directory. -# (or follow these instructions below) -# -# cd ../packmol_files -# packmol < step1_proteins.inp -# packmol < step2_innerlayer.inp -# packmol < step3_outerlayer.inp -# cp step3_outerlayer.xyz ../system.xyz -# -# These steps could take a few hours. -# -# --- After you have done that, you can run moltemplate using this command: --- - -moltemplate.sh system.lt -xyz ../system.xyz - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 1158a9cf75..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index e7f0fe462e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt deleted file mode 100644 index f73c0d5f1d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt +++ /dev/null @@ -1,166 +0,0 @@ -# Description: -# -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 -# -# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below) -# -# NOTE: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - -# First, load the definitions of the molecules we will need: - -import "CGLipidBr2005.lt" -using namespace CGLipidBr2005 - -import "1beadProtSci2010.lt" -using namespace 1beadProtSci2010 - -# PREREQUISITES: -# Coordinates for the molecules in this example are loaded from an .XYZ file -# created by PACKMOL. This must be done in advance. (See ../packmol_files/) -# -# The XYZ file was created by PACKMOL in 3 steps: -# (Add the proteins, then pack lipids in the inner & outer layers around them.) -# -# step1) Creae 120 proteins. Distribute them on the surface of the sphere. -# -# step2) Keeping the coordinates from step1 fixed, -# a) first we add 9500 DPPC lipids to the inner monolayer -# b) then we add 9500 DLPC lipids to the inner monolayer -# -# step3) Keeping the coordinates from steps 1 and 2 fixed, -# a) first we add 12500 DPPC lipids to the outer monolayer -# b) then we add 12500 DLPC lipids to the outer monolayer -# -# The order that molecules are created in moltemplate should match the order -# they appear in the final XYZ file created by PACKMOL. (See above.) -# Consequently I instantiate the molecules in the same order here: - - -# Step 1) ---- protein inclusions ---- - -proteins = new 4HelixInsideOut [120] - -# Step 2a) ---- inner monolayer ---- -dppc_in = new DPPC [9500] -# Step 2b) -dlpc_in = new DLPC [9500] - -# Step 3a) ---- outer monolayer ---- -dppc_out = new DPPC [12500] -# Step 3b) -dlpc_out = new DLPC [12500] - - - -# ------------------ boundary conditions -------------------- - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - - -# -------- interactions between protein and lipids ---------- - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. However this is not possible some - # for atoms (such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction). Lorentz-Berthelot mixing - # rules do not make sense for these atoms so we must explicitly - # define their interaction with all other atoms. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipid to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. This might not be necessary - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 - - # However these hydrophilic amino acids are not attracted to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 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-0.00394740685922 -0.0200029372512 -1116 22.32 -0.00354788564052 -0.0199492167196 -1117 22.34 -0.0031494369093 -0.0198956883597 -1118 22.36 -0.00275205683071 -0.0198423513132 -1119 22.38 -0.00235574158704 -0.0197892047262 -1120 22.4 -0.00196048737759 -0.0197362477497 -1121 22.42 -0.00156629041861 -0.0196834795391 -1122 22.44 -0.00117314694319 -0.0196308992543 -1123 22.46 -0.000781053201174 -0.0195785060596 -1124 22.48 -0.000390005459079 -0.019526299124 -1125 22.5 0.0 -0.0194742776206 -1126 22.52 0.0 0.0 -1127 22.54 0.0 0.0 -1128 22.56 0.0 0.0 -1129 22.58 0.0 0.0 -1130 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh deleted file mode 100755 index ade4281035..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh +++ /dev/null @@ -1,33 +0,0 @@ -# Here we generate the starting coordinates of the simulation -# using PACKMOL. - - - -# You must run each packmol commend one after the other. -# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding -# "inp" file. This should not happen. You can also usually interrupt -# packmol after 30 minutes, and the solution at that point (an .xyz file) -# should be good enough for use. -packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) -packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes -packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - -# NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the -# parallel-version of packmol using OpemMP. This example has NOT been -# tested with "ppackmol". Our impression was that the "ppackmol" -# version is more likely to get stuck in an infinite loop. -Andrew 2015-8) - - -# Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates -# in all the atoms of all the molecules. Later we will run moltemplate.sh -# using the "-xyz ../system.xyz" command line argument. That will instruct -# moltemplate to look for a file named "system.xyz" in the parent directory. -# So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it -# to this directory so that later moltemplate.sh can find it. - -mv -f step3_outerlayer.xyz ../system.xyz - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp deleted file mode 100644 index abb48db7d6..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp +++ /dev/null @@ -1,49 +0,0 @@ -# Step 1: Create a sphere of proteins lying -# (In step 2 we will pack lipids around these proteins -# -# ----- Run using: ----- -# packmol < step1_proteins.inp -# (This takes about 30 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent proteins will be at least 50.0 Angstrons apart. -tolerance 50.0 -# (Setting "discale" to 2.0 increases the typical separation -# distance to approximately 2.0*50.0 = 100.0 Angstroms.) -discale 2.0 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step1_proteins.xyz - - -# File types are in xyz format - -filetype xyz - - - -# First, specify the protein inclusions -# We will pack the lipids around these later - -structure protein.xyz - number 120 - atoms 68 69 70 - inside sphere 0. 0. 0. 273.75 - end atoms - atoms 65 66 67 71 72 73 - outside sphere 0. 0. 0. 325.0 - end atoms -end structure - - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp deleted file mode 100644 index 9f61960f2e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 2: Pack the lipids in the inner monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step2_innerlayer.inp -# (This takes about 90 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step2_innerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins whose position we determined earlier in step 1 -# will be frozen in place during this step. - -structure step1_proteins.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 9500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards. - - -structure DPPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 270.0 - end atoms - atoms 5 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - -# 9500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards. - -structure DLPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 273.0 - end atoms - atoms 4 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp deleted file mode 100644 index bed1c04246..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 3: Pack the lipids in the outer monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step3_outerlayer.inp -# (This takes about 4 hours on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step3_outerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins and lipids whose position we determined earlier in steps 1-2 -# will be frozen in place during this step. - -structure step2_innerlayer.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 12500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards. - - -structure DPPC.xyz - number 12500 - atoms 5 - inside sphere 0. 0. 0. 310.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 336.0 - end atoms -end structure - -# 12500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards. - -structure DLPC.xyz - number 12500 - atoms 4 - inside sphere 0. 0. 0. 313.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 332.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min deleted file mode 100644 index 25ed25ad77..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min +++ /dev/null @@ -1,50 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz - -# minimize - -#balance 1.3 rcb - -min_style quickmin -min_modify dmax 0.1 -minimize 1.0e-5 1.0e-7 5000 20000 - -# If minimization crashes, then instead try Langevin dynamics -# with a small timestep and a fast damping parameter. For example: -# -# timestep 0.05 -# fix fxlan all langevin 300.0 300.0 100.0 48279 -# fix fxnve all nve -# -# run 10000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt deleted file mode 100644 index dee8526a01..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt +++ /dev/null @@ -1,66 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# 6) Minimize the system using: -# lmp_mpi -i run.in.npt -# (assuming "lmp_mpi" is the name of the lammps binary you created in step 5) -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Commenting out: -# -# read_data system.data -# -# Instead read the data file created by "run.in.min". - -read_data system_after_min.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# Just in case the previous minimization failed, try again. -# (I don't know why this helps, but sometimes it does. Magic.) - -minimize 1.0e-5 1.0e-7 5000 20000 - -# Run main simulation - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 100 # time interval for printing out "thermo" data - - - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt deleted file mode 100644 index 83a733e1f9..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt +++ /dev/null @@ -1,83 +0,0 @@ -########################################################### -# Interaction of a carbon nanotube with a pair of "mystery -# molecules" (extracted from the cnat-cnt.data/in files). -########################################################### -# Author: Aysun Itai and Andrew Jewett - -This example uses "ltemplify.py" to create molecule templates out -of two different molecules in a pre-existing LAMMPS IN/DATA file. -Then I show how to use "moltemplate.sh" to make copies of these -molecules and to move and rotate them (creating new LAMMPS IN/DATA files). - - Disclaimer: -The molecules in this example are not physically realistic. -The purpose of this example is to demonstrate ltemplify usage. - - REQUIRED INPUT FILES - -cnad-cnt.data cnad-cnt.in system.lt - - cnad-cnt.data - This is a LAMMPS data file containing the coordinates and the topology - for a system combining the two molecules together. ltemplify will extract - molecules from this file, one at a time. - - cnad-cnt.in - This file contains force-field parameters and old run settings for the system. - (We ignore the run settings in this file.) The force-field parameters in - the "cnad-cnt.in" file are only necessary because we are going to build - a completely new set of simulation input files. (We are not only going to - rotate them and duplicate the molecules.) ltemplify.py will extract the - force field parameters from this file. This approach allows us to combine - these molecules with other types of molecules later on.) - - system.lt - The "system.lt" contains the instructions what we will do with these molecules - after ltemplify.py has converted them into .LT format. In this example - it contains instructions for rotating and copying the two molecules, - (It also defines the periodic boundary conditions.) - - OUTPUT FILES - -cnad.lt -cnt.lt - -These files are referenced in system.lt. -Running moltemplate.sh on system.lt (using "moltemplate.sh system.lt") -creates new LAMMPS data and input files: -system.data, system.in, system.in.init, system.in.settings -(These files are referenced in run.in.nvt.) - -You can run a simulation from the files created by moltemplate using - -lmp_linux -i run.in.nvt - -NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY - ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED. - (This was done to protect the original source of the files.) - The goal of this example is only to demonstrate how to use - "ltemplify.py" to convert lammps input and data files into - LT format and back again.) - - ----------- - -Instructions: -Run the commands (follow the instructions) in these files: - -step 1) -README_step1_run_ltemplify.sh - -and then - -step 2) -README_step2_run_moltemplate.sh - -step 3) OPTIONAL - -To run a short LAMMPS simulation, you can use the "in.nvt" file, for example: - -$LAMMPS_BINARY -i run.in.nvt - -where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...). - ----------- diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh deleted file mode 100755 index 4bb42d7ea6..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh +++ /dev/null @@ -1,13 +0,0 @@ -#!/bin/sh - -# Aysun Itai's LAMMPS files contain two molecules: - -# The CNAD molecule has molecule-id 1 - -ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt - -# The CNT (carbon nanotube) corresponds to molecule-id 2 -ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt - -# This will extract both molecules and save them as separate .LT files. -# (We can include these files later when preparing new simulations.) diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh deleted file mode 100755 index c236489936..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh +++ /dev/null @@ -1,22 +0,0 @@ -# --- Running Moltemplate --- -# -- Prerequisites: -- -# The "system.lt" moltemplate file links to other ".lt" files -# files you hopefully have created earlier when you ran "ltemplify.py: -# cnad.lt and cnt.lt -# If not, carry out the instructions in "README_run_ltemplify.sh". - -moltemplate.sh system.lt - -# (Note: If you have VMD installed, try this instead:) -# moltemplate.sh system.lt -vmd - - -# Moltemplate will generate various files with names ending in *.in* and *.data. -# These files are the input files directly read by LAMMPS. - -# Optional: -# The "./output_ttree/" directory is full of temporary files generated by -# moltemplate. They can be useful for debugging, but are usually thrown away. - -rm -rf output_ttree/ - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh deleted file mode 100755 index 6a3f57fac5..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh +++ /dev/null @@ -1,16 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" LAMMPS input script links to the input -# scripts and data files you hopefully have created earlier -# with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_run_moltemplate.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps this way: - -lmp_mpi -i run.in.nvt - -# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY -# REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY. diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt deleted file mode 100644 index 82315d2bde..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt +++ /dev/null @@ -1,50 +0,0 @@ - - ------- To view the trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data deleted file mode 100644 index 1f18ff4aef..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data +++ /dev/null @@ -1,1157 +0,0 @@ -Created by Aysun Itai and modified by Andrew Jewett -NOTE: This file has been extensively modified. -Only the bond connectivity and atomic positions are accurate. - - 101 atoms - 134 bonds - 252 angles - 457 dihedrals - 0 impropers - - 16 atom types - 24 bond types - 50 angle types - 78 dihedral types - 0 improper types - - 0 50 xlo xhi - 0 50 ylo yhi - 0 50 zlo zhi - -Masses - - 1 10.0 - 2 10.0 # atom type names often appear - 3 10.0 # in the comments follwing - 4 10.0 # each line in the Masses section - 5 10.0 - 6 10.0 - 7 10.0 - 8 10.0 - 9 10.0 - 10 10.0 - 11 10.0 - 12 10.0 - 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100644 index 1f403e2bd0..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in +++ /dev/null @@ -1,49 +0,0 @@ -#Created by Aysun Itai and modified by Andrew Jewett -# NOTE: This file has been extensively modified. -# Only the bond connectivity and atomic positions are accurate. - -units real - -neigh_modify delay 2 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -pair_style lj/charmm/coul/charmm 8.0 10.0 -pair_modify mix arithmetic - -read_data cnad-cnt.data - -pair_coeff 1 1 0.02 4.0 -pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically -pair_coeff 3 3 0.02 2.0 # in this version of the file. -pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed) -pair_coeff 5 5 0.02 2.0 -pair_coeff 6 6 0.02 3.0 -pair_coeff 7 7 0.02 3.0 -pair_coeff 8 8 0.02 3.0 -pair_coeff 9 9 0.02 4.0 -pair_coeff 10 10 0.02 4.0 -pair_coeff 11 11 0.02 4.0 -pair_coeff 12 12 0.02 4.0 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(extracted from the cnat-cnt.data/in files). -########################################################### -# -# define the system being simulated: - -# -- init section -- -include system.in.init - -# -- atom definition section -- - -read_data system.data - -# -- settings section -- - -include system.in.settings - -# -- run section -- - - -timestep 0.05 -dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking -# dynamics in dilute systems with few atoms (such as this one). -# Commenting this next line out: - -# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - -# Alternately, I receive fewer questions if I use langevin/nve instead: -fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data -#thermo_modify flush yes - -#restart 1000000 restart_nvt - -run 500000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt deleted file mode 100644 index 70fdb7548b..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -#Define the CNT and CNAD molecules, by including the files which define them -import cnt.lt -import cnad.lt - -# The cnt's center was originally at position 10,10,10, -# so I moved it back to the origin -cnt = new CNT.move(-10,-10,-10) - -# Rotation around the center of mass does not work (yet), -# so instead you have to move the molecule to the origin, -# rotate it, and move it back to where you want it. -# That's why the next line contains move().rot().move() -# I'll add center-of-mass rotation as a later feature. - -cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0) -cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0) - - -# You can leave the periodic boundary conditions unspecified -# and change them later, OR you can declare them -# using the "write_once("Data Boundary") {}" command: - -write_once("Data Boundary") -{ - 0 50.0 xlo xhi - 0 50.0 ylo yhi - 0 50.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt deleted file mode 100644 index d27267f365..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -This is a simple system of 260 water molecules. - -In this example, the coordinates of the atoms are read from a PDB file -instead of being specified manually (as well as the boundary information). - -The PDB file was generated by the useful "solvate" utility which comes with VMD. -(To generate this file yourself, run VMD, click on the "Extensions" menu, -and select Modeling-->Add Solvation Box. -In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh deleted file mode 100755 index 6072277b54..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh deleted file mode 100755 index bdd22c1487..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh +++ /dev/null @@ -1,32 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -cd moltemplate_files/ # (The .lt input files are in this directory) - - moltemplate.sh -pdb solvate.pdb system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - -# -#This will prepare LAMMPS input files for a box of water -#(In this example, we are using the "SPC/E" water model.) -#The number of water molecules in the "wat = new SPCE [260]" command -#must equal the number of water molecules in the PDB file. -# -#Coordinates and boundary-box information is read from the .pdb file. -# -#You can also specify this information directly in the ttree file. -#See the comments section in "system.lt" for details. -# diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt deleted file mode 100644 index 5f9b27e5bf..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt +++ /dev/null @@ -1,64 +0,0 @@ - ------- Instructions to view a trajectory in VMD -------- - - ------- Disclaimer ------- - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - (Note, at this point the image shown in the VMD graphics window may - not appear correct or incomplete. The coordinates of the atoms may - overlap if you asked moltemplate.sh to load your coordinates from - a PDB or XYZ file. - However, later after you have run a simulation, the trajectories - should appear reasonably correct when you load them in VMD using - the PSF file you just generated.) - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - - # If you have a solute of type 1, then use this: - #pbc wrap -sel type=1 -all -centersel type=2 -center com - -"1" corresponds to the "O" atom type -"2" corresponds to the "H" atom type - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types: - -sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf - -(If you do this, I guess that you might have to use - "type=O" and "type=H" in step 2 above.) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh deleted file mode 100755 index 36505562fe..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh +++ /dev/null @@ -1,11 +0,0 @@ - -# Run moltemplate this way: - -moltemplate.sh -pdb solvate.pdb system.lt - - -# The PDB file was generated by the "solvate" utility which comes with VMD. -# (To generate this file yourself, run VMD, click on the "Extensions" menu, -# and select Modeling-->Add Solvation Box. -# In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb deleted file mode 100644 index 0ed5103cbb..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb +++ /dev/null @@ -1,782 +0,0 @@ -CRYST1 16.000 24.000 24.000 90.00 90.00 90.00 P 1 1 -ATOM 1 OH2 TIP3W 5 3.668 10.082 15.904 1.00 0.00 WT1 O -ATOM 2 H1 TIP3W 5 3.224 10.451 15.101 1.00 0.00 WT1 H -ATOM 3 H2 TIP3W 5 3.092 10.379 16.627 1.00 0.00 WT1 H -ATOM 4 OH2 TIP3W 7 6.033 4.876 20.891 1.00 0.00 WT1 O -ATOM 5 H1 TIP3W 7 6.078 5.224 21.798 1.00 0.00 WT1 H -ATOM 6 H2 TIP3W 7 6.592 4.088 20.961 1.00 0.00 WT1 H -ATOM 7 OH2 TIP3W 21 5.186 16.696 12.072 1.00 0.00 WT1 O -ATOM 8 H1 TIP3W 21 6.083 16.979 11.816 1.00 0.00 WT1 H -ATOM 9 H2 TIP3W 21 5.337 15.832 12.490 1.00 0.00 WT1 H -ATOM 10 OH2 TIP3W 29 8.324 13.811 21.332 1.00 0.00 WT1 O -ATOM 11 H1 TIP3W 29 8.633 13.348 22.112 1.00 0.00 WT1 H -ATOM 12 H2 TIP3W 29 8.506 13.116 20.645 1.00 0.00 WT1 H -ATOM 13 OH2 TIP3W 44 3.786 16.318 1.310 1.00 0.00 WT1 O -ATOM 14 H1 TIP3W 44 3.781 15.388 1.196 1.00 0.00 WT1 H -ATOM 15 H2 TIP3W 44 4.528 16.580 0.781 1.00 0.00 WT1 H -ATOM 16 OH2 TIP3W 46 6.205 6.991 18.442 1.00 0.00 WT1 O -ATOM 17 H1 TIP3W 46 6.782 7.347 19.152 1.00 0.00 WT1 H -ATOM 18 H2 TIP3W 46 5.309 7.062 18.800 1.00 0.00 WT1 H -ATOM 19 OH2 TIP3W 48 2.750 8.844 9.629 1.00 0.00 WT1 O -ATOM 20 H1 TIP3W 48 2.110 8.290 9.998 1.00 0.00 WT1 H -ATOM 21 H2 TIP3W 48 2.164 9.245 8.962 1.00 0.00 WT1 H -ATOM 22 OH2 TIP3W 52 3.935 16.195 22.109 1.00 0.00 WT1 O -ATOM 23 H1 TIP3W 52 4.870 16.034 21.985 1.00 0.00 WT1 H -ATOM 24 H2 TIP3W 52 3.655 15.367 22.581 1.00 0.00 WT1 H -ATOM 25 OH2 TIP3W 64 10.674 8.909 4.986 1.00 0.00 WT1 O -ATOM 26 H1 TIP3W 64 10.998 8.871 5.932 1.00 0.00 WT1 H -ATOM 27 H2 TIP3W 64 9.748 9.270 5.075 1.00 0.00 WT1 H -ATOM 28 OH2 TIP3W 67 0.002 5.667 14.591 1.00 0.00 WT1 O -ATOM 29 H1 TIP3W 67 0.483 5.990 13.830 1.00 0.00 WT1 H -ATOM 30 H2 TIP3W 67 0.608 5.781 15.347 1.00 0.00 WT1 H -ATOM 31 OH2 TIP3W 68 9.882 9.156 14.916 1.00 0.00 WT1 O -ATOM 32 H1 TIP3W 68 9.574 9.753 15.597 1.00 0.00 WT1 H -ATOM 33 H2 TIP3W 68 10.021 8.264 15.289 1.00 0.00 WT1 H -ATOM 34 OH2 TIP3W 87 1.661 6.681 1.943 1.00 0.00 WT1 O -ATOM 35 H1 TIP3W 87 1.943 5.739 1.981 1.00 0.00 WT1 H -ATOM 36 H2 TIP3W 87 0.778 6.599 1.483 1.00 0.00 WT1 H -ATOM 37 OH2 TIP3W 88 4.821 20.603 11.239 1.00 0.00 WT1 O -ATOM 38 H1 TIP3W 88 5.466 20.782 11.963 1.00 0.00 WT1 H -ATOM 39 H2 TIP3W 88 5.384 20.914 10.456 1.00 0.00 WT1 H -ATOM 40 OH2 TIP3W 90 15.022 20.855 12.831 1.00 0.00 WT1 O -ATOM 41 H1 TIP3W 90 14.222 20.809 13.292 1.00 0.00 WT1 H -ATOM 42 H2 TIP3W 90 14.673 21.057 11.918 1.00 0.00 WT1 H -ATOM 43 OH2 TIP3W 94 1.339 3.782 22.814 1.00 0.00 WT1 O -ATOM 44 H1 TIP3W 94 0.839 3.425 22.087 1.00 0.00 WT1 H -ATOM 45 H2 TIP3W 94 1.775 3.077 23.138 1.00 0.00 WT1 H -ATOM 46 OH2 TIP3W 95 0.485 15.137 22.476 1.00 0.00 WT1 O -ATOM 47 H1 TIP3W 95 0.644 15.425 23.349 1.00 0.00 WT1 H -ATOM 48 H2 TIP3W 95 0.312 15.961 21.975 1.00 0.00 WT1 H -ATOM 49 OH2 TIP3W 111 10.426 7.604 2.404 1.00 0.00 WT1 O -ATOM 50 H1 TIP3W 111 10.761 8.401 1.994 1.00 0.00 WT1 H -ATOM 51 H2 TIP3W 111 10.248 7.889 3.308 1.00 0.00 WT1 H -ATOM 52 OH2 TIP3W 113 4.269 22.752 16.265 1.00 0.00 WT1 O -ATOM 53 H1 TIP3W 113 4.149 23.680 15.888 1.00 0.00 WT1 H -ATOM 54 H2 TIP3W 113 5.061 22.796 16.776 1.00 0.00 WT1 H -ATOM 55 OH2 TIP3W 130 10.926 5.365 1.018 1.00 0.00 WT1 O -ATOM 56 H1 TIP3W 130 11.138 4.769 1.754 1.00 0.00 WT1 H -ATOM 57 H2 TIP3W 130 10.657 6.212 1.493 1.00 0.00 WT1 H -ATOM 58 OH2 TIP3W 133 8.647 4.314 19.278 1.00 0.00 WT1 O -ATOM 59 H1 TIP3W 133 7.964 3.611 19.326 1.00 0.00 WT1 H -ATOM 60 H2 TIP3W 133 8.043 5.064 19.153 1.00 0.00 WT1 H -ATOM 61 OH2 TIP3W 134 8.381 17.319 23.275 1.00 0.00 WT1 O -ATOM 62 H1 TIP3W 134 7.516 17.340 23.695 1.00 0.00 WT1 H -ATOM 63 H2 TIP3W 134 8.431 18.263 23.009 1.00 0.00 WT1 H -ATOM 64 OH2 TIP3W 150 4.299 17.774 7.169 1.00 0.00 WT1 O -ATOM 65 H1 TIP3W 150 3.303 17.803 7.322 1.00 0.00 WT1 H -ATOM 66 H2 TIP3W 150 4.533 18.755 6.924 1.00 0.00 WT1 H -ATOM 67 OH2 TIP3W 152 8.892 12.977 5.321 1.00 0.00 WT1 O -ATOM 68 H1 TIP3W 152 8.119 12.478 5.443 1.00 0.00 WT1 H -ATOM 69 H2 TIP3W 152 9.342 12.557 4.536 1.00 0.00 WT1 H -ATOM 70 OH2 TIP3W 167 2.174 18.468 2.212 1.00 0.00 WT1 O -ATOM 71 H1 TIP3W 167 2.632 17.628 2.203 1.00 0.00 WT1 H -ATOM 72 H2 TIP3W 167 2.931 19.120 2.281 1.00 0.00 WT1 H -ATOM 73 OH2 TIP3W 239 13.612 17.680 18.622 1.00 0.00 WT1 O -ATOM 74 H1 TIP3W 239 13.744 17.414 19.508 1.00 0.00 WT1 H -ATOM 75 H2 TIP3W 239 14.526 17.831 18.347 1.00 0.00 WT1 H -ATOM 76 OH2 TIP3W 443 9.935 12.876 10.191 1.00 0.00 WT1 O -ATOM 77 H1 TIP3W 443 9.709 12.098 9.634 1.00 0.00 WT1 H -ATOM 78 H2 TIP3W 443 9.472 12.766 11.018 1.00 0.00 WT1 H -ATOM 79 OH2 TIP3W 450 7.060 2.074 19.830 1.00 0.00 WT1 O -ATOM 80 H1 TIP3W 450 7.650 1.619 20.528 1.00 0.00 WT1 H -ATOM 81 H2 TIP3W 450 6.148 1.796 20.035 1.00 0.00 WT1 H -ATOM 82 OH2 TIP3W 465 13.891 1.919 2.992 1.00 0.00 WT1 O -ATOM 83 H1 TIP3W 465 14.198 2.681 3.422 1.00 0.00 WT1 H -ATOM 84 H2 TIP3W 465 13.212 1.577 3.578 1.00 0.00 WT1 H -ATOM 85 OH2 TIP3W 466 8.823 10.581 8.827 1.00 0.00 WT1 O -ATOM 86 H1 TIP3W 466 8.183 10.753 8.148 1.00 0.00 WT1 H -ATOM 87 H2 TIP3W 466 8.389 10.061 9.534 1.00 0.00 WT1 H -ATOM 88 OH2 TIP3W 469 9.078 11.967 12.734 1.00 0.00 WT1 O -ATOM 89 H1 TIP3W 469 8.228 11.561 12.993 1.00 0.00 WT1 H -ATOM 90 H2 TIP3W 469 9.512 12.194 13.560 1.00 0.00 WT1 H -ATOM 91 OH2 TIP3W 484 10.282 0.640 2.053 1.00 0.00 WT1 O -ATOM 92 H1 TIP3W 484 10.367 0.959 3.016 1.00 0.00 WT1 H -ATOM 93 H2 TIP3W 484 9.743 1.323 1.667 1.00 0.00 WT1 H -ATOM 94 OH2 TIP3W 485 4.618 8.125 7.777 1.00 0.00 WT1 O -ATOM 95 H1 TIP3W 485 5.405 7.919 8.314 1.00 0.00 WT1 H -ATOM 96 H2 TIP3W 485 4.002 8.458 8.422 1.00 0.00 WT1 H -ATOM 97 OH2 TIP3W 486 3.403 4.687 9.815 1.00 0.00 WT1 O -ATOM 98 H1 TIP3W 486 3.109 5.272 9.097 1.00 0.00 WT1 H -ATOM 99 H2 TIP3W 486 3.817 3.973 9.327 1.00 0.00 WT1 H -ATOM 100 OH2 TIP3W 489 3.276 7.465 19.325 1.00 0.00 WT1 O -ATOM 101 H1 TIP3W 489 2.772 6.991 19.964 1.00 0.00 WT1 H -ATOM 102 H2 TIP3W 489 3.604 8.288 19.753 1.00 0.00 WT1 H -ATOM 103 OH2 TIP3W 503 3.119 10.325 13.158 1.00 0.00 WT1 O -ATOM 104 H1 TIP3W 503 3.598 10.900 12.512 1.00 0.00 WT1 H -ATOM 105 H2 TIP3W 503 3.440 9.430 12.962 1.00 0.00 WT1 H -ATOM 106 OH2 TIP3W 506 2.378 5.806 16.253 1.00 0.00 WT1 O -ATOM 107 H1 TIP3W 506 2.157 6.161 17.099 1.00 0.00 WT1 H -ATOM 108 H2 TIP3W 506 3.301 6.032 16.126 1.00 0.00 WT1 H -ATOM 109 OH2 TIP3W 507 6.382 22.271 2.319 1.00 0.00 WT1 O -ATOM 110 H1 TIP3W 507 5.550 22.035 1.847 1.00 0.00 WT1 H -ATOM 111 H2 TIP3W 507 6.859 21.472 2.192 1.00 0.00 WT1 H -ATOM 112 OH2 TIP3W 509 4.017 3.905 19.418 1.00 0.00 WT1 O -ATOM 113 H1 TIP3W 509 3.142 4.042 19.132 1.00 0.00 WT1 H -ATOM 114 H2 TIP3W 509 4.582 4.727 19.295 1.00 0.00 WT1 H -ATOM 115 OH2 TIP3W 511 2.344 20.472 21.631 1.00 0.00 WT1 O -ATOM 116 H1 TIP3W 511 2.932 20.821 20.945 1.00 0.00 WT1 H -ATOM 117 H2 TIP3W 511 1.467 20.548 21.138 1.00 0.00 WT1 H -ATOM 118 OH2 TIP3W 517 14.526 10.532 20.137 1.00 0.00 WT1 O -ATOM 119 H1 TIP3W 517 14.162 9.733 20.503 1.00 0.00 WT1 H -ATOM 120 H2 TIP3W 517 14.466 10.420 19.194 1.00 0.00 WT1 H -ATOM 121 OH2 TIP3W 533 5.573 14.804 19.090 1.00 0.00 WT1 O -ATOM 122 H1 TIP3W 533 5.959 15.339 19.808 1.00 0.00 WT1 H -ATOM 123 H2 TIP3W 533 5.869 15.413 18.331 1.00 0.00 WT1 H -ATOM 124 OH2 TIP3W 543 5.458 13.097 4.589 1.00 0.00 WT1 O -ATOM 125 H1 TIP3W 543 5.673 13.019 3.612 1.00 0.00 WT1 H -ATOM 126 H2 TIP3W 543 4.899 13.894 4.657 1.00 0.00 WT1 H -ATOM 127 OH2 TIP3W 550 4.552 1.370 20.330 1.00 0.00 WT1 O -ATOM 128 H1 TIP3W 550 4.274 2.194 19.953 1.00 0.00 WT1 H -ATOM 129 H2 TIP3W 550 4.235 0.801 19.571 1.00 0.00 WT1 H -ATOM 130 OH2 TIP3W 554 5.160 13.744 7.954 1.00 0.00 WT1 O -ATOM 131 H1 TIP3W 554 6.048 13.422 8.207 1.00 0.00 WT1 H -ATOM 132 H2 TIP3W 554 5.008 14.493 8.528 1.00 0.00 WT1 H -ATOM 133 OH2 TIP3W 558 10.390 6.386 18.828 1.00 0.00 WT1 O -ATOM 134 H1 TIP3W 558 10.688 6.484 19.731 1.00 0.00 WT1 H -ATOM 135 H2 TIP3W 558 9.844 5.589 18.921 1.00 0.00 WT1 H -ATOM 136 OH2 TIP3W 562 1.678 21.942 1.035 1.00 0.00 WT1 O -ATOM 137 H1 TIP3W 562 1.272 21.280 1.592 1.00 0.00 WT1 H -ATOM 138 H2 TIP3W 562 1.498 22.809 1.493 1.00 0.00 WT1 H -ATOM 139 OH2 TIP3W 568 9.630 21.547 3.000 1.00 0.00 WT1 O -ATOM 140 H1 TIP3W 568 9.601 22.471 2.643 1.00 0.00 WT1 H -ATOM 141 H2 TIP3W 568 9.287 20.954 2.312 1.00 0.00 WT1 H -ATOM 142 OH2 TIP3W 575 2.344 10.571 2.624 1.00 0.00 WT1 O -ATOM 143 H1 TIP3W 575 2.122 10.753 3.553 1.00 0.00 WT1 H -ATOM 144 H2 TIP3W 575 2.947 9.791 2.617 1.00 0.00 WT1 H -ATOM 145 OH2 TIP3W 584 0.823 23.668 2.888 1.00 0.00 WT1 O -ATOM 146 H1 TIP3W 584 1.636 23.316 3.340 1.00 0.00 WT1 H -ATOM 147 H2 TIP3W 584 0.253 23.978 3.640 1.00 0.00 WT1 H -ATOM 148 OH2 TIP3W 594 2.710 6.185 7.540 1.00 0.00 WT1 O -ATOM 149 H1 TIP3W 594 2.467 6.236 6.561 1.00 0.00 WT1 H -ATOM 150 H2 TIP3W 594 3.410 6.855 7.580 1.00 0.00 WT1 H -ATOM 151 OH2 TIP3W 595 6.911 19.458 17.335 1.00 0.00 WT1 O -ATOM 152 H1 TIP3W 595 7.517 20.118 16.957 1.00 0.00 WT1 H -ATOM 153 H2 TIP3W 595 6.315 19.136 16.588 1.00 0.00 WT1 H -ATOM 154 OH2 TIP3W 613 13.540 22.220 2.748 1.00 0.00 WT1 O -ATOM 155 H1 TIP3W 613 12.965 22.475 3.462 1.00 0.00 WT1 H -ATOM 156 H2 TIP3W 613 14.428 22.404 3.074 1.00 0.00 WT1 H -ATOM 157 OH2 TIP3W 634 10.929 14.750 5.718 1.00 0.00 WT1 O -ATOM 158 H1 TIP3W 634 10.050 14.541 5.408 1.00 0.00 WT1 H -ATOM 159 H2 TIP3W 634 11.401 13.879 5.717 1.00 0.00 WT1 H -ATOM 160 OH2 TIP3W 822 0.747 4.469 10.579 1.00 0.00 WT1 O -ATOM 161 H1 TIP3W 822 0.426 3.568 10.339 1.00 0.00 WT1 H -ATOM 162 H2 TIP3W 822 1.505 4.585 9.990 1.00 0.00 WT1 H -ATOM 163 OH2 TIP3W 849 5.356 5.388 16.046 1.00 0.00 WT1 O -ATOM 164 H1 TIP3W 849 5.884 6.064 16.461 1.00 0.00 WT1 H -ATOM 165 H2 TIP3W 849 5.592 4.622 16.537 1.00 0.00 WT1 H -ATOM 166 OH2 TIP3W 867 10.704 6.721 15.883 1.00 0.00 WT1 O -ATOM 167 H1 TIP3W 867 10.901 6.912 16.836 1.00 0.00 WT1 H -ATOM 168 H2 TIP3W 867 10.127 5.972 15.998 1.00 0.00 WT1 H -ATOM 169 OH2 TIP3W 891 11.763 19.614 9.958 1.00 0.00 WT1 O -ATOM 170 H1 TIP3W 891 12.279 20.405 9.866 1.00 0.00 WT1 H -ATOM 171 H2 TIP3W 891 12.435 18.905 9.901 1.00 0.00 WT1 H -ATOM 172 OH2 TIP3W 906 7.027 2.224 13.411 1.00 0.00 WT1 O -ATOM 173 H1 TIP3W 906 6.185 2.801 13.535 1.00 0.00 WT1 H -ATOM 174 H2 TIP3W 906 6.692 1.403 13.742 1.00 0.00 WT1 H -ATOM 175 OH2 TIP3W 908 4.028 7.699 12.776 1.00 0.00 WT1 O -ATOM 176 H1 TIP3W 908 4.577 7.193 12.138 1.00 0.00 WT1 H -ATOM 177 H2 TIP3W 908 3.171 7.320 12.544 1.00 0.00 WT1 H -ATOM 178 OH2 TIP3W 924 12.493 9.451 2.215 1.00 0.00 WT1 O -ATOM 179 H1 TIP3W 924 12.908 9.840 2.987 1.00 0.00 WT1 H -ATOM 180 H2 TIP3W 924 12.982 8.641 2.039 1.00 0.00 WT1 H -ATOM 181 OH2 TIP3W 927 11.177 9.610 7.928 1.00 0.00 WT1 O -ATOM 182 H1 TIP3W 927 10.443 10.172 8.053 1.00 0.00 WT1 H -ATOM 183 H2 TIP3W 927 10.866 8.788 8.298 1.00 0.00 WT1 H -ATOM 184 OH2 TIP3W 928 1.838 3.206 15.398 1.00 0.00 WT1 O -ATOM 185 H1 TIP3W 928 2.201 4.081 15.545 1.00 0.00 WT1 H -ATOM 186 H2 TIP3W 928 2.117 2.999 14.422 1.00 0.00 WT1 H -ATOM 187 OH2 TIP3W 930 1.899 11.624 17.893 1.00 0.00 WT1 O -ATOM 188 H1 TIP3W 930 1.139 11.678 17.305 1.00 0.00 WT1 H -ATOM 189 H2 TIP3W 930 2.258 12.535 17.855 1.00 0.00 WT1 H -ATOM 190 OH2 TIP3W 932 9.220 13.904 17.340 1.00 0.00 WT1 O -ATOM 191 H1 TIP3W 932 10.062 14.198 17.738 1.00 0.00 WT1 H -ATOM 192 H2 TIP3W 932 9.394 12.999 17.102 1.00 0.00 WT1 H -ATOM 193 OH2 TIP3W 933 3.458 9.868 22.419 1.00 0.00 WT1 O -ATOM 194 H1 TIP3W 933 4.398 10.016 22.654 1.00 0.00 WT1 H -ATOM 195 H2 TIP3W 933 3.448 10.189 21.495 1.00 0.00 WT1 H -ATOM 196 OH2 TIP3W 947 15.430 3.274 7.407 1.00 0.00 WT1 O -ATOM 197 H1 TIP3W 947 15.458 2.741 8.157 1.00 0.00 WT1 H -ATOM 198 H2 TIP3W 947 15.933 2.740 6.770 1.00 0.00 WT1 H -ATOM 199 OH2 TIP3W 948 13.134 4.535 6.559 1.00 0.00 WT1 O -ATOM 200 H1 TIP3W 948 12.434 3.932 6.938 1.00 0.00 WT1 H -ATOM 201 H2 TIP3W 948 13.959 4.162 6.965 1.00 0.00 WT1 H -ATOM 202 OH2 TIP3W 951 10.295 14.066 14.320 1.00 0.00 WT1 O -ATOM 203 H1 TIP3W 951 10.592 14.067 15.226 1.00 0.00 WT1 H -ATOM 204 H2 TIP3W 951 9.322 14.226 14.350 1.00 0.00 WT1 H -ATOM 205 OH2 TIP3W 964 7.830 19.751 1.995 1.00 0.00 WT1 O -ATOM 206 H1 TIP3W 964 7.257 19.870 1.247 1.00 0.00 WT1 H -ATOM 207 H2 TIP3W 964 8.329 18.923 1.885 1.00 0.00 WT1 H -ATOM 208 OH2 TIP3W 972 15.027 11.249 9.806 1.00 0.00 WT1 O -ATOM 209 H1 TIP3W 972 15.636 10.953 9.104 1.00 0.00 WT1 H -ATOM 210 H2 TIP3W 972 14.929 12.194 9.545 1.00 0.00 WT1 H -ATOM 211 OH2 TIP3W 974 10.274 11.448 20.959 1.00 0.00 WT1 O -ATOM 212 H1 TIP3W 974 10.893 11.073 21.654 1.00 0.00 WT1 H -ATOM 213 H2 TIP3W 974 10.344 10.891 20.238 1.00 0.00 WT1 H -ATOM 214 OH2 TIP3W 975 11.473 6.075 21.702 1.00 0.00 WT1 O -ATOM 215 H1 TIP3W 975 12.046 5.667 22.431 1.00 0.00 WT1 H -ATOM 216 H2 TIP3W 975 10.554 5.939 22.100 1.00 0.00 WT1 H -ATOM 217 OH2 TIP3W 995 6.800 16.659 17.184 1.00 0.00 WT1 O -ATOM 218 H1 TIP3W 995 7.143 16.649 16.327 1.00 0.00 WT1 H -ATOM 219 H2 TIP3W 995 7.109 17.502 17.568 1.00 0.00 WT1 H -ATOM 220 OH2 TIP3W1007 14.603 18.110 3.213 1.00 0.00 WT1 O -ATOM 221 H1 TIP3W1007 14.275 17.655 3.963 1.00 0.00 WT1 H -ATOM 222 H2 TIP3W1007 13.842 18.606 2.878 1.00 0.00 WT1 H -ATOM 223 OH2 TIP3W1011 4.753 20.139 5.475 1.00 0.00 WT1 O -ATOM 224 H1 TIP3W1011 4.769 21.053 5.846 1.00 0.00 WT1 H -ATOM 225 H2 TIP3W1011 5.663 20.031 5.201 1.00 0.00 WT1 H -ATOM 226 OH2 TIP3W1013 1.615 17.355 14.355 1.00 0.00 WT1 O -ATOM 227 H1 TIP3W1013 1.225 16.480 14.420 1.00 0.00 WT1 H -ATOM 228 H2 TIP3W1013 0.859 17.984 14.051 1.00 0.00 WT1 H -ATOM 229 OH2 TIP3W1014 11.087 15.787 20.150 1.00 0.00 WT1 O -ATOM 230 H1 TIP3W1014 11.221 14.877 19.698 1.00 0.00 WT1 H -ATOM 231 H2 TIP3W1014 11.936 15.940 20.591 1.00 0.00 WT1 H -ATOM 232 OH2 TIP3W1017 9.784 18.060 16.439 1.00 0.00 WT1 O -ATOM 233 H1 TIP3W1017 10.576 18.166 15.922 1.00 0.00 WT1 H -ATOM 234 H2 TIP3W1017 9.941 18.584 17.234 1.00 0.00 WT1 H -ATOM 235 OH2 TIP3W1018 2.369 19.620 10.838 1.00 0.00 WT1 O -ATOM 236 H1 TIP3W1018 2.051 19.425 11.701 1.00 0.00 WT1 H -ATOM 237 H2 TIP3W1018 3.347 19.717 10.923 1.00 0.00 WT1 H -ATOM 238 OH2 TIP3W1027 15.158 15.218 1.453 1.00 0.00 WT1 O -ATOM 239 H1 TIP3W1027 15.286 16.123 1.160 1.00 0.00 WT1 H -ATOM 240 H2 TIP3W1027 14.175 15.219 1.587 1.00 0.00 WT1 H -ATOM 241 OH2 TIP3W1032 7.929 9.601 4.322 1.00 0.00 WT1 O -ATOM 242 H1 TIP3W1032 7.364 10.340 3.912 1.00 0.00 WT1 H -ATOM 243 H2 TIP3W1032 7.318 9.011 4.820 1.00 0.00 WT1 H -ATOM 244 OH2 TIP3W1053 11.585 23.121 19.455 1.00 0.00 WT1 O -ATOM 245 H1 TIP3W1053 12.413 23.205 19.982 1.00 0.00 WT1 H -ATOM 246 H2 TIP3W1053 10.816 23.266 20.095 1.00 0.00 WT1 H -ATOM 247 OH2 TIP3W1301 3.320 1.439 3.693 1.00 0.00 WT1 O -ATOM 248 H1 TIP3W1301 3.018 1.263 2.795 1.00 0.00 WT1 H -ATOM 249 H2 TIP3W1301 4.218 1.737 3.533 1.00 0.00 WT1 H -ATOM 250 OH2 TIP3W1308 8.378 22.836 14.074 1.00 0.00 WT1 O -ATOM 251 H1 TIP3W1308 9.127 23.085 13.478 1.00 0.00 WT1 H -ATOM 252 H2 TIP3W1308 7.806 23.652 14.112 1.00 0.00 WT1 H -ATOM 253 OH2 TIP3W1328 4.539 2.605 8.295 1.00 0.00 WT1 O -ATOM 254 H1 TIP3W1328 5.460 2.702 8.123 1.00 0.00 WT1 H -ATOM 255 H2 TIP3W1328 4.434 1.616 8.363 1.00 0.00 WT1 H -ATOM 256 OH2 TIP3W1344 8.883 21.581 5.760 1.00 0.00 WT1 O -ATOM 257 H1 TIP3W1344 8.705 22.232 6.446 1.00 0.00 WT1 H -ATOM 258 H2 TIP3W1344 9.357 22.008 5.077 1.00 0.00 WT1 H -ATOM 259 OH2 TIP3W1349 12.793 13.364 12.168 1.00 0.00 WT1 O -ATOM 260 H1 TIP3W1349 12.787 13.548 11.223 1.00 0.00 WT1 H -ATOM 261 H2 TIP3W1349 11.995 13.794 12.399 1.00 0.00 WT1 H -ATOM 262 OH2 TIP3W1352 6.667 7.547 9.646 1.00 0.00 WT1 O -ATOM 263 H1 TIP3W1352 6.103 6.975 10.296 1.00 0.00 WT1 H -ATOM 264 H2 TIP3W1352 7.558 7.292 10.046 1.00 0.00 WT1 H -ATOM 265 OH2 TIP3W1354 0.182 23.403 21.361 1.00 0.00 WT1 O -ATOM 266 H1 TIP3W1354 0.301 23.585 22.346 1.00 0.00 WT1 H -ATOM 267 H2 TIP3W1354 1.001 22.867 21.220 1.00 0.00 WT1 H -ATOM 268 OH2 TIP3W1355 11.347 16.007 23.148 1.00 0.00 WT1 O -ATOM 269 H1 TIP3W1355 11.779 15.126 23.087 1.00 0.00 WT1 H -ATOM 270 H2 TIP3W1355 10.586 15.923 22.581 1.00 0.00 WT1 H -ATOM 271 OH2 TIP3W1367 10.129 17.485 6.550 1.00 0.00 WT1 O -ATOM 272 H1 TIP3W1367 9.231 17.467 6.920 1.00 0.00 WT1 H -ATOM 273 H2 TIP3W1367 10.108 16.702 5.985 1.00 0.00 WT1 H -ATOM 274 OH2 TIP3W1370 4.654 5.717 5.023 1.00 0.00 WT1 O -ATOM 275 H1 TIP3W1370 5.059 5.126 4.395 1.00 0.00 WT1 H -ATOM 276 H2 TIP3W1370 5.409 5.785 5.634 1.00 0.00 WT1 H -ATOM 277 OH2 TIP3W1371 12.336 14.905 9.350 1.00 0.00 WT1 O -ATOM 278 H1 TIP3W1371 11.849 15.588 8.883 1.00 0.00 WT1 H -ATOM 279 H2 TIP3W1371 11.568 14.375 9.770 1.00 0.00 WT1 H -ATOM 280 OH2 TIP3W1374 5.488 14.255 13.212 1.00 0.00 WT1 O -ATOM 281 H1 TIP3W1374 6.279 14.126 13.709 1.00 0.00 WT1 H -ATOM 282 H2 TIP3W1374 4.864 13.991 13.878 1.00 0.00 WT1 H -ATOM 283 OH2 TIP3W1387 3.686 8.353 3.401 1.00 0.00 WT1 O -ATOM 284 H1 TIP3W1387 4.494 7.930 3.084 1.00 0.00 WT1 H -ATOM 285 H2 TIP3W1387 3.041 7.727 3.197 1.00 0.00 WT1 H -ATOM 286 OH2 TIP3W1388 15.005 14.526 19.133 1.00 0.00 WT1 O -ATOM 287 H1 TIP3W1388 15.742 13.941 19.238 1.00 0.00 WT1 H -ATOM 288 H2 TIP3W1388 14.746 14.453 18.188 1.00 0.00 WT1 H -ATOM 289 OH2 TIP3W1389 15.427 13.899 13.418 1.00 0.00 WT1 O -ATOM 290 H1 TIP3W1389 15.598 14.703 13.915 1.00 0.00 WT1 H -ATOM 291 H2 TIP3W1389 14.569 14.032 12.994 1.00 0.00 WT1 H -ATOM 292 OH2 TIP3W1392 15.117 16.342 15.320 1.00 0.00 WT1 O -ATOM 293 H1 TIP3W1392 14.190 16.658 15.235 1.00 0.00 WT1 H -ATOM 294 H2 TIP3W1392 15.725 17.080 14.950 1.00 0.00 WT1 H -ATOM 295 OH2 TIP3W1407 13.263 23.513 7.326 1.00 0.00 WT1 O -ATOM 296 H1 TIP3W1407 14.083 23.900 7.689 1.00 0.00 WT1 H -ATOM 297 H2 TIP3W1407 13.669 22.803 6.739 1.00 0.00 WT1 H -ATOM 298 OH2 TIP3W1411 10.030 11.441 3.434 1.00 0.00 WT1 O -ATOM 299 H1 TIP3W1411 9.274 10.827 3.422 1.00 0.00 WT1 H -ATOM 300 H2 TIP3W1411 10.533 11.362 2.661 1.00 0.00 WT1 H -ATOM 301 OH2 TIP3W1412 10.550 9.544 11.315 1.00 0.00 WT1 O -ATOM 302 H1 TIP3W1412 10.055 10.343 11.396 1.00 0.00 WT1 H -ATOM 303 H2 TIP3W1412 11.460 9.846 11.337 1.00 0.00 WT1 H -ATOM 304 OH2 TIP3W1414 2.005 17.796 21.122 1.00 0.00 WT1 O -ATOM 305 H1 TIP3W1414 2.773 17.325 21.598 1.00 0.00 WT1 H -ATOM 306 H2 TIP3W1414 2.173 18.758 21.265 1.00 0.00 WT1 H -ATOM 307 OH2 TIP3W1415 13.553 15.240 21.435 1.00 0.00 WT1 O -ATOM 308 H1 TIP3W1415 14.103 14.959 20.726 1.00 0.00 WT1 H -ATOM 309 H2 TIP3W1415 13.422 14.470 21.979 1.00 0.00 WT1 H -ATOM 310 OH2 TIP3W1418 11.456 2.350 19.585 1.00 0.00 WT1 O -ATOM 311 H1 TIP3W1418 10.731 2.931 19.730 1.00 0.00 WT1 H -ATOM 312 H2 TIP3W1418 11.546 1.862 20.401 1.00 0.00 WT1 H -ATOM 313 OH2 TIP3W1428 13.068 2.914 10.149 1.00 0.00 WT1 O -ATOM 314 H1 TIP3W1428 12.803 2.473 9.295 1.00 0.00 WT1 H -ATOM 315 H2 TIP3W1428 14.010 2.849 10.112 1.00 0.00 WT1 H -ATOM 316 OH2 TIP3W1429 5.450 9.067 5.337 1.00 0.00 WT1 O -ATOM 317 H1 TIP3W1429 4.722 8.840 4.711 1.00 0.00 WT1 H -ATOM 318 H2 TIP3W1429 4.939 8.770 6.117 1.00 0.00 WT1 H -ATOM 319 OH2 TIP3W1433 3.297 18.771 17.303 1.00 0.00 WT1 O -ATOM 320 H1 TIP3W1433 3.913 19.272 17.825 1.00 0.00 WT1 H -ATOM 321 H2 TIP3W1433 3.616 18.935 16.408 1.00 0.00 WT1 H -ATOM 322 OH2 TIP3W1435 6.597 15.954 21.463 1.00 0.00 WT1 O -ATOM 323 H1 TIP3W1435 7.157 15.160 21.200 1.00 0.00 WT1 H -ATOM 324 H2 TIP3W1435 7.205 16.451 22.021 1.00 0.00 WT1 H -ATOM 325 OH2 TIP3W1440 1.443 3.980 18.627 1.00 0.00 WT1 O -ATOM 326 H1 TIP3W1440 1.536 3.050 18.247 1.00 0.00 WT1 H -ATOM 327 H2 TIP3W1440 0.589 4.282 18.256 1.00 0.00 WT1 H -ATOM 328 OH2 TIP3W1451 3.248 22.876 3.701 1.00 0.00 WT1 O -ATOM 329 H1 TIP3W1451 2.662 22.334 4.248 1.00 0.00 WT1 H -ATOM 330 H2 TIP3W1451 4.106 22.410 3.781 1.00 0.00 WT1 H -ATOM 331 OH2 TIP3W1454 8.943 19.607 9.393 1.00 0.00 WT1 O -ATOM 332 H1 TIP3W1454 9.890 19.666 9.174 1.00 0.00 WT1 H -ATOM 333 H2 TIP3W1454 8.551 19.202 8.586 1.00 0.00 WT1 H -ATOM 334 OH2 TIP3W1455 7.534 23.313 22.010 1.00 0.00 WT1 O -ATOM 335 H1 TIP3W1455 7.309 22.777 22.738 1.00 0.00 WT1 H -ATOM 336 H2 TIP3W1455 6.697 23.403 21.532 1.00 0.00 WT1 H -ATOM 337 OH2 TIP3W1457 13.340 13.560 16.477 1.00 0.00 WT1 O -ATOM 338 H1 TIP3W1457 13.400 13.568 15.542 1.00 0.00 WT1 H -ATOM 339 H2 TIP3W1457 12.852 14.406 16.633 1.00 0.00 WT1 H -ATOM 340 OH2 TIP3W1458 8.344 7.845 20.429 1.00 0.00 WT1 O -ATOM 341 H1 TIP3W1458 8.479 8.292 21.236 1.00 0.00 WT1 H -ATOM 342 H2 TIP3W1458 9.102 8.059 19.900 1.00 0.00 WT1 H -ATOM 343 OH2 TIP3W1474 6.901 21.557 9.326 1.00 0.00 WT1 O -ATOM 344 H1 TIP3W1474 7.410 20.744 9.384 1.00 0.00 WT1 H -ATOM 345 H2 TIP3W1474 7.474 22.077 8.759 1.00 0.00 WT1 H -ATOM 346 OH2 TIP3W1494 14.403 7.815 15.212 1.00 0.00 WT1 O -ATOM 347 H1 TIP3W1494 13.532 8.206 14.911 1.00 0.00 WT1 H -ATOM 348 H2 TIP3W1494 14.885 7.681 14.373 1.00 0.00 WT1 H -ATOM 349 OH2 TIP3W1497 6.857 11.138 6.829 1.00 0.00 WT1 O -ATOM 350 H1 TIP3W1497 6.107 11.750 6.800 1.00 0.00 WT1 H -ATOM 351 H2 TIP3W1497 6.480 10.387 6.353 1.00 0.00 WT1 H -ATOM 352 OH2 TIP3W1512 10.309 21.500 11.481 1.00 0.00 WT1 O -ATOM 353 H1 TIP3W1512 11.014 20.928 11.185 1.00 0.00 WT1 H -ATOM 354 H2 TIP3W1512 9.595 20.961 11.183 1.00 0.00 WT1 H -ATOM 355 OH2 TIP3W1532 13.235 22.943 15.633 1.00 0.00 WT1 O -ATOM 356 H1 TIP3W1532 12.613 22.525 16.194 1.00 0.00 WT1 H -ATOM 357 H2 TIP3W1532 14.027 22.981 16.180 1.00 0.00 WT1 H -ATOM 358 OH2 TIP3W1559 6.818 20.066 20.150 1.00 0.00 WT1 O -ATOM 359 H1 TIP3W1559 7.686 20.067 20.626 1.00 0.00 WT1 H -ATOM 360 H2 TIP3W1559 6.969 19.869 19.212 1.00 0.00 WT1 H -ATOM 361 OH2 TIP3W1611 7.975 20.030 22.745 1.00 0.00 WT1 O -ATOM 362 H1 TIP3W1611 8.632 20.654 22.435 1.00 0.00 WT1 H -ATOM 363 H2 TIP3W1611 7.441 20.490 23.501 1.00 0.00 WT1 H -ATOM 364 OH2 TIP3W1707 12.113 0.921 4.942 1.00 0.00 WT1 O -ATOM 365 H1 TIP3W1707 12.819 0.635 5.562 1.00 0.00 WT1 H -ATOM 366 H2 TIP3W1707 11.814 1.896 5.223 1.00 0.00 WT1 H -ATOM 367 OH2 TIP3W1723 9.197 4.375 15.964 1.00 0.00 WT1 O -ATOM 368 H1 TIP3W1723 9.163 3.590 15.387 1.00 0.00 WT1 H -ATOM 369 H2 TIP3W1723 8.516 4.167 16.604 1.00 0.00 WT1 H -ATOM 370 OH2 TIP3W1725 2.421 3.775 5.058 1.00 0.00 WT1 O -ATOM 371 H1 TIP3W1725 2.684 2.934 4.652 1.00 0.00 WT1 H -ATOM 372 H2 TIP3W1725 3.219 4.340 5.048 1.00 0.00 WT1 H -ATOM 373 OH2 TIP3W1729 6.794 6.875 22.997 1.00 0.00 WT1 O -ATOM 374 H1 TIP3W1729 7.166 7.815 23.093 1.00 0.00 WT1 H -ATOM 375 H2 TIP3W1729 5.834 7.029 23.036 1.00 0.00 WT1 H -ATOM 376 OH2 TIP3W1730 11.518 2.141 14.835 1.00 0.00 WT1 O -ATOM 377 H1 TIP3W1730 11.356 2.769 14.101 1.00 0.00 WT1 H -ATOM 378 H2 TIP3W1730 12.345 1.727 14.583 1.00 0.00 WT1 H -ATOM 379 OH2 TIP3W1733 3.174 1.584 16.976 1.00 0.00 WT1 O -ATOM 380 H1 TIP3W1733 2.370 2.077 16.810 1.00 0.00 WT1 H -ATOM 381 H2 TIP3W1733 3.270 0.961 16.252 1.00 0.00 WT1 H -ATOM 382 OH2 TIP3W1746 10.848 10.071 18.631 1.00 0.00 WT1 O -ATOM 383 H1 TIP3W1746 10.345 10.477 17.907 1.00 0.00 WT1 H -ATOM 384 H2 TIP3W1746 11.663 10.551 18.638 1.00 0.00 WT1 H -ATOM 385 OH2 TIP3W1752 12.069 8.766 23.082 1.00 0.00 WT1 O -ATOM 386 H1 TIP3W1752 12.023 9.290 23.888 1.00 0.00 WT1 H -ATOM 387 H2 TIP3W1752 11.590 7.956 23.400 1.00 0.00 WT1 H -ATOM 388 OH2 TIP3W1764 5.141 1.611 0.499 1.00 0.00 WT1 O -ATOM 389 H1 TIP3W1764 4.697 1.110 1.234 1.00 0.00 WT1 H -ATOM 390 H2 TIP3W1764 6.031 1.302 0.586 1.00 0.00 WT1 H -ATOM 391 OH2 TIP3W1771 2.509 3.505 12.910 1.00 0.00 WT1 O -ATOM 392 H1 TIP3W1771 2.114 4.138 12.315 1.00 0.00 WT1 H -ATOM 393 H2 TIP3W1771 2.715 2.712 12.383 1.00 0.00 WT1 H -ATOM 394 OH2 TIP3W1773 14.354 1.352 14.004 1.00 0.00 WT1 O -ATOM 395 H1 TIP3W1773 14.694 0.623 14.565 1.00 0.00 WT1 H -ATOM 396 H2 TIP3W1773 14.573 2.195 14.426 1.00 0.00 WT1 H -ATOM 397 OH2 TIP3W1788 14.578 23.489 17.850 1.00 0.00 WT1 O -ATOM 398 H1 TIP3W1788 15.476 23.267 17.861 1.00 0.00 WT1 H -ATOM 399 H2 TIP3W1788 14.359 23.484 18.771 1.00 0.00 WT1 H -ATOM 400 OH2 TIP3W1789 5.461 6.754 1.943 1.00 0.00 WT1 O -ATOM 401 H1 TIP3W1789 6.412 6.627 2.018 1.00 0.00 WT1 H -ATOM 402 H2 TIP3W1789 5.209 5.956 1.434 1.00 0.00 WT1 H -ATOM 403 OH2 TIP3W1795 14.101 1.902 22.316 1.00 0.00 WT1 O -ATOM 404 H1 TIP3W1795 14.886 2.398 22.002 1.00 0.00 WT1 H -ATOM 405 H2 TIP3W1795 14.108 1.041 21.813 1.00 0.00 WT1 H -ATOM 406 OH2 TIP3W1813 6.142 11.858 16.052 1.00 0.00 WT1 O -ATOM 407 H1 TIP3W1813 5.762 12.642 15.675 1.00 0.00 WT1 H -ATOM 408 H2 TIP3W1813 5.566 11.146 15.661 1.00 0.00 WT1 H -ATOM 409 OH2 TIP3W1814 11.187 19.104 18.681 1.00 0.00 WT1 O -ATOM 410 H1 TIP3W1814 12.029 18.566 18.863 1.00 0.00 WT1 H -ATOM 411 H2 TIP3W1814 10.574 18.773 19.364 1.00 0.00 WT1 H -ATOM 412 OH2 TIP3W1829 11.780 13.509 0.983 1.00 0.00 WT1 O -ATOM 413 H1 TIP3W1829 12.311 13.422 1.794 1.00 0.00 WT1 H -ATOM 414 H2 TIP3W1829 12.379 13.816 0.300 1.00 0.00 WT1 H -ATOM 415 OH2 TIP3W1830 13.410 13.796 3.206 1.00 0.00 WT1 O -ATOM 416 H1 TIP3W1830 12.860 13.342 3.952 1.00 0.00 WT1 H -ATOM 417 H2 TIP3W1830 14.378 13.624 3.486 1.00 0.00 WT1 H -ATOM 418 OH2 TIP3W1831 7.314 0.228 9.152 1.00 0.00 WT1 O -ATOM 419 H1 TIP3W1831 7.447 0.196 8.157 1.00 0.00 WT1 H -ATOM 420 H2 TIP3W1831 8.219 0.336 9.426 1.00 0.00 WT1 H -ATOM 421 OH2 TIP3W1853 0.289 10.538 13.468 1.00 0.00 WT1 O -ATOM 422 H1 TIP3W1853 0.286 10.937 12.602 1.00 0.00 WT1 H -ATOM 423 H2 TIP3W1853 1.262 10.357 13.669 1.00 0.00 WT1 H -ATOM 424 OH2 TIP3W1856 12.440 12.407 5.370 1.00 0.00 WT1 O -ATOM 425 H1 TIP3W1856 11.652 11.887 5.105 1.00 0.00 WT1 H -ATOM 426 H2 TIP3W1856 12.893 11.867 5.977 1.00 0.00 WT1 H -ATOM 427 OH2 TIP3W1871 6.968 11.629 2.353 1.00 0.00 WT1 O -ATOM 428 H1 TIP3W1871 6.575 10.896 1.807 1.00 0.00 WT1 H -ATOM 429 H2 TIP3W1871 7.083 12.290 1.590 1.00 0.00 WT1 H -ATOM 430 OH2 TIP3W1873 13.533 10.550 7.160 1.00 0.00 WT1 O -ATOM 431 H1 TIP3W1873 12.608 10.309 7.490 1.00 0.00 WT1 H -ATOM 432 H2 TIP3W1873 14.008 10.940 7.925 1.00 0.00 WT1 H -ATOM 433 OH2 TIP3W1874 13.043 18.831 22.933 1.00 0.00 WT1 O -ATOM 434 H1 TIP3W1874 13.439 17.936 22.986 1.00 0.00 WT1 H -ATOM 435 H2 TIP3W1874 12.139 18.764 23.145 1.00 0.00 WT1 H -ATOM 436 OH2 TIP3W1894 11.706 15.811 16.829 1.00 0.00 WT1 O -ATOM 437 H1 TIP3W1894 10.892 16.347 16.590 1.00 0.00 WT1 H -ATOM 438 H2 TIP3W1894 12.344 16.466 17.162 1.00 0.00 WT1 H -ATOM 439 OH2 TIP3W1911 11.642 19.030 4.866 1.00 0.00 WT1 O -ATOM 440 H1 TIP3W1911 10.752 18.786 5.209 1.00 0.00 WT1 H -ATOM 441 H2 TIP3W1911 11.534 19.147 3.897 1.00 0.00 WT1 H -ATOM 442 OH2 TIP3W1912 13.550 21.522 9.565 1.00 0.00 WT1 O -ATOM 443 H1 TIP3W1912 13.279 21.744 8.655 1.00 0.00 WT1 H -ATOM 444 H2 TIP3W1912 13.859 22.419 9.914 1.00 0.00 WT1 H -ATOM 445 OH2 TIP3W1914 12.001 20.877 14.108 1.00 0.00 WT1 O -ATOM 446 H1 TIP3W1914 12.060 21.566 14.774 1.00 0.00 WT1 H -ATOM 447 H2 TIP3W1914 11.186 21.104 13.629 1.00 0.00 WT1 H -ATOM 448 OH2 TIP3W1915 12.814 17.906 7.383 1.00 0.00 WT1 O -ATOM 449 H1 TIP3W1915 13.379 17.410 6.688 1.00 0.00 WT1 H -ATOM 450 H2 TIP3W1915 11.963 17.994 6.954 1.00 0.00 WT1 H -ATOM 451 OH2 TIP3W1952 15.989 19.751 4.862 1.00 0.00 WT1 O -ATOM 452 H1 TIP3W1952 15.952 20.632 4.460 1.00 0.00 WT1 H -ATOM 453 H2 TIP3W1952 15.557 19.210 4.188 1.00 0.00 WT1 H -ATOM 454 OH2 TIP3W2123 10.963 1.737 11.790 1.00 0.00 WT1 O -ATOM 455 H1 TIP3W2123 10.319 2.240 11.334 1.00 0.00 WT1 H -ATOM 456 H2 TIP3W2123 11.709 2.167 11.210 1.00 0.00 WT1 H -ATOM 457 OH2 TIP3W2163 5.526 8.369 14.858 1.00 0.00 WT1 O -ATOM 458 H1 TIP3W2163 4.950 8.218 14.072 1.00 0.00 WT1 H -ATOM 459 H2 TIP3W2163 4.945 8.919 15.363 1.00 0.00 WT1 H -ATOM 460 OH2 TIP3W2165 14.776 4.939 12.443 1.00 0.00 WT1 O -ATOM 461 H1 TIP3W2165 14.636 5.952 12.252 1.00 0.00 WT1 H -ATOM 462 H2 TIP3W2165 13.865 4.712 12.604 1.00 0.00 WT1 H -ATOM 463 OH2 TIP3W2167 7.529 4.508 1.396 1.00 0.00 WT1 O -ATOM 464 H1 TIP3W2167 8.313 4.582 0.857 1.00 0.00 WT1 H -ATOM 465 H2 TIP3W2167 6.783 4.511 0.768 1.00 0.00 WT1 H -ATOM 466 OH2 TIP3W2172 11.435 0.836 22.059 1.00 0.00 WT1 O -ATOM 467 H1 TIP3W2172 11.858 0.103 21.657 1.00 0.00 WT1 H -ATOM 468 H2 TIP3W2172 12.219 1.281 22.508 1.00 0.00 WT1 H -ATOM 469 OH2 TIP3W2227 11.200 4.151 3.471 1.00 0.00 WT1 O -ATOM 470 H1 TIP3W2227 12.053 4.360 3.928 1.00 0.00 WT1 H -ATOM 471 H2 TIP3W2227 10.572 4.426 4.138 1.00 0.00 WT1 H -ATOM 472 OH2 TIP3W2231 4.884 4.081 13.713 1.00 0.00 WT1 O -ATOM 473 H1 TIP3W2231 4.970 4.746 14.373 1.00 0.00 WT1 H -ATOM 474 H2 TIP3W2231 3.932 3.975 13.593 1.00 0.00 WT1 H -ATOM 475 OH2 TIP3W2244 13.867 4.624 3.954 1.00 0.00 WT1 O -ATOM 476 H1 TIP3W2244 14.067 4.641 4.904 1.00 0.00 WT1 H -ATOM 477 H2 TIP3W2244 14.122 5.494 3.648 1.00 0.00 WT1 H -ATOM 478 OH2 TIP3W2270 3.174 11.159 5.954 1.00 0.00 WT1 O -ATOM 479 H1 TIP3W2270 3.904 11.073 5.352 1.00 0.00 WT1 H -ATOM 480 H2 TIP3W2270 3.204 12.104 6.129 1.00 0.00 WT1 H -ATOM 481 OH2 TIP3W2272 12.922 2.911 17.412 1.00 0.00 WT1 O -ATOM 482 H1 TIP3W2272 12.421 2.431 18.089 1.00 0.00 WT1 H -ATOM 483 H2 TIP3W2272 12.240 2.996 16.701 1.00 0.00 WT1 H -ATOM 484 OH2 TIP3W2277 13.644 7.961 20.946 1.00 0.00 WT1 O -ATOM 485 H1 TIP3W2277 13.183 7.158 20.680 1.00 0.00 WT1 H -ATOM 486 H2 TIP3W2277 13.018 8.315 21.687 1.00 0.00 WT1 H -ATOM 487 OH2 TIP3W2280 6.612 3.396 17.042 1.00 0.00 WT1 O -ATOM 488 H1 TIP3W2280 6.138 2.987 17.830 1.00 0.00 WT1 H -ATOM 489 H2 TIP3W2280 6.248 2.883 16.306 1.00 0.00 WT1 H -ATOM 490 OH2 TIP3W2288 3.628 15.453 9.684 1.00 0.00 WT1 O -ATOM 491 H1 TIP3W2288 3.604 16.368 9.365 1.00 0.00 WT1 H -ATOM 492 H2 TIP3W2288 3.266 15.478 10.592 1.00 0.00 WT1 H -ATOM 493 OH2 TIP3W2293 1.641 18.264 8.136 1.00 0.00 WT1 O -ATOM 494 H1 TIP3W2293 0.755 18.490 8.008 1.00 0.00 WT1 H -ATOM 495 H2 TIP3W2293 1.981 19.003 8.665 1.00 0.00 WT1 H -ATOM 496 OH2 TIP3W2295 8.716 0.819 21.571 1.00 0.00 WT1 O -ATOM 497 H1 TIP3W2295 8.359 0.399 22.460 1.00 0.00 WT1 H -ATOM 498 H2 TIP3W2295 9.622 1.046 21.690 1.00 0.00 WT1 H -ATOM 499 OH2 TIP3W2309 14.269 10.001 4.369 1.00 0.00 WT1 O -ATOM 500 H1 TIP3W2309 14.973 10.528 4.752 1.00 0.00 WT1 H -ATOM 501 H2 TIP3W2309 13.690 9.859 5.092 1.00 0.00 WT1 H -ATOM 502 OH2 TIP3W2311 14.691 13.817 9.050 1.00 0.00 WT1 O -ATOM 503 H1 TIP3W2311 15.162 14.372 8.385 1.00 0.00 WT1 H -ATOM 504 H2 TIP3W2311 13.821 14.250 9.113 1.00 0.00 WT1 H -ATOM 505 OH2 TIP3W2316 12.273 5.424 10.404 1.00 0.00 WT1 O -ATOM 506 H1 TIP3W2316 12.384 4.472 10.210 1.00 0.00 WT1 H -ATOM 507 H2 TIP3W2316 13.153 5.714 10.501 1.00 0.00 WT1 H -ATOM 508 OH2 TIP3W2317 3.759 13.253 15.143 1.00 0.00 WT1 O -ATOM 509 H1 TIP3W2317 3.552 13.546 16.059 1.00 0.00 WT1 H -ATOM 510 H2 TIP3W2317 2.862 13.321 14.740 1.00 0.00 WT1 H -ATOM 511 OH2 TIP3W2335 7.319 14.432 15.015 1.00 0.00 WT1 O -ATOM 512 H1 TIP3W2335 7.633 15.319 14.742 1.00 0.00 WT1 H -ATOM 513 H2 TIP3W2335 7.702 14.303 15.933 1.00 0.00 WT1 H -ATOM 514 OH2 TIP3W2357 3.117 11.819 10.070 1.00 0.00 WT1 O -ATOM 515 H1 TIP3W2357 3.490 12.496 9.523 1.00 0.00 WT1 H -ATOM 516 H2 TIP3W2357 3.937 11.583 10.539 1.00 0.00 WT1 H -ATOM 517 OH2 TIP3W2358 0.549 16.393 10.366 1.00 0.00 WT1 O -ATOM 518 H1 TIP3W2358 1.292 16.322 11.016 1.00 0.00 WT1 H -ATOM 519 H2 TIP3W2358 0.665 17.283 9.972 1.00 0.00 WT1 H -ATOM 520 OH2 TIP3W2607 10.050 5.605 5.758 1.00 0.00 WT1 O -ATOM 521 H1 TIP3W2607 10.155 6.554 5.556 1.00 0.00 WT1 H -ATOM 522 H2 TIP3W2607 10.797 5.389 6.309 1.00 0.00 WT1 H -ATOM 523 OH2 TIP3W2608 7.881 3.518 5.700 1.00 0.00 WT1 O -ATOM 524 H1 TIP3W2608 8.550 4.225 5.812 1.00 0.00 WT1 H -ATOM 525 H2 TIP3W2608 7.070 3.834 6.169 1.00 0.00 WT1 H -ATOM 526 OH2 TIP3W2634 8.559 3.515 11.535 1.00 0.00 WT1 O -ATOM 527 H1 TIP3W2634 8.435 4.298 12.155 1.00 0.00 WT1 H -ATOM 528 H2 TIP3W2634 7.955 2.899 11.952 1.00 0.00 WT1 H -ATOM 529 OH2 TIP3W2669 13.039 10.511 11.777 1.00 0.00 WT1 O -ATOM 530 H1 TIP3W2669 13.825 10.589 11.282 1.00 0.00 WT1 H -ATOM 531 H2 TIP3W2669 12.883 11.473 11.916 1.00 0.00 WT1 H -ATOM 532 OH2 TIP3W2691 15.316 3.976 15.033 1.00 0.00 WT1 O -ATOM 533 H1 TIP3W2691 15.353 4.265 14.065 1.00 0.00 WT1 H -ATOM 534 H2 TIP3W2691 14.585 4.533 15.460 1.00 0.00 WT1 H -ATOM 535 OH2 TIP3W2694 8.400 5.552 13.557 1.00 0.00 WT1 O -ATOM 536 H1 TIP3W2694 9.070 5.240 14.185 1.00 0.00 WT1 H -ATOM 537 H2 TIP3W2694 7.739 5.945 14.163 1.00 0.00 WT1 H -ATOM 538 OH2 TIP3W2714 4.281 21.161 19.066 1.00 0.00 WT1 O -ATOM 539 H1 TIP3W2714 5.157 21.058 19.381 1.00 0.00 WT1 H -ATOM 540 H2 TIP3W2714 4.169 22.110 18.904 1.00 0.00 WT1 H -ATOM 541 OH2 TIP3W2732 13.870 7.474 12.187 1.00 0.00 WT1 O -ATOM 542 H1 TIP3W2732 13.209 8.073 12.633 1.00 0.00 WT1 H -ATOM 543 H2 TIP3W2732 14.457 8.029 11.659 1.00 0.00 WT1 H -ATOM 544 OH2 TIP3W2735 13.600 17.247 9.998 1.00 0.00 WT1 O -ATOM 545 H1 TIP3W2735 13.256 16.385 10.107 1.00 0.00 WT1 H -ATOM 546 H2 TIP3W2735 13.616 17.337 9.047 1.00 0.00 WT1 H -ATOM 547 OH2 TIP3W2758 10.099 18.083 21.099 1.00 0.00 WT1 O -ATOM 548 H1 TIP3W2758 10.453 17.258 20.699 1.00 0.00 WT1 H -ATOM 549 H2 TIP3W2758 9.398 17.746 21.690 1.00 0.00 WT1 H -ATOM 550 OH2 TIP3W2778 15.465 7.955 17.814 1.00 0.00 WT1 O -ATOM 551 H1 TIP3W2778 15.150 7.979 16.932 1.00 0.00 WT1 H -ATOM 552 H2 TIP3W2778 14.706 7.563 18.306 1.00 0.00 WT1 H -ATOM 553 OH2 TIP3W3010 9.016 4.086 8.814 1.00 0.00 WT1 O -ATOM 554 H1 TIP3W3010 9.377 5.001 8.813 1.00 0.00 WT1 H -ATOM 555 H2 TIP3W3010 8.726 3.741 9.661 1.00 0.00 WT1 H -ATOM 556 OH2 TIP3W3072 6.439 5.144 7.455 1.00 0.00 WT1 O -ATOM 557 H1 TIP3W3072 7.310 4.836 7.837 1.00 0.00 WT1 H -ATOM 558 H2 TIP3W3072 6.121 5.819 8.116 1.00 0.00 WT1 H -ATOM 559 OH2 TIP3W3096 13.331 4.563 23.416 1.00 0.00 WT1 O -ATOM 560 H1 TIP3W3096 14.315 4.772 23.360 1.00 0.00 WT1 H -ATOM 561 H2 TIP3W3096 13.215 3.678 23.134 1.00 0.00 WT1 H -ATOM 562 OH2 TIP3W3134 11.401 21.480 17.136 1.00 0.00 WT1 O -ATOM 563 H1 TIP3W3134 11.522 22.112 17.856 1.00 0.00 WT1 H -ATOM 564 H2 TIP3W3134 11.255 20.672 17.636 1.00 0.00 WT1 H -ATOM 565 OH2 TIP3W3173 12.076 4.645 13.566 1.00 0.00 WT1 O -ATOM 566 H1 TIP3W3173 12.000 5.522 13.148 1.00 0.00 WT1 H -ATOM 567 H2 TIP3W3173 11.827 4.835 14.443 1.00 0.00 WT1 H -ATOM 568 OH2 TIP3W3177 9.131 1.075 15.841 1.00 0.00 WT1 O -ATOM 569 H1 TIP3W3177 9.948 1.463 15.412 1.00 0.00 WT1 H -ATOM 570 H2 TIP3W3177 9.113 0.161 15.464 1.00 0.00 WT1 H -ATOM 571 OH2 TIP3W3196 7.694 8.338 16.687 1.00 0.00 WT1 O -ATOM 572 H1 TIP3W3196 7.323 8.081 17.508 1.00 0.00 WT1 H -ATOM 573 H2 TIP3W3196 6.991 8.476 16.072 1.00 0.00 WT1 H -ATOM 574 OH2 TIP3W3218 11.912 13.212 19.726 1.00 0.00 WT1 O -ATOM 575 H1 TIP3W3218 12.854 13.225 19.881 1.00 0.00 WT1 H -ATOM 576 H2 TIP3W3218 11.504 12.764 20.555 1.00 0.00 WT1 H -ATOM 577 OH2 TIP3W3223 5.115 19.820 22.632 1.00 0.00 WT1 O -ATOM 578 H1 TIP3W3223 4.270 19.752 22.092 1.00 0.00 WT1 H -ATOM 579 H2 TIP3W3223 5.800 19.585 21.996 1.00 0.00 WT1 H -ATOM 580 OH2 TIP3W3303 14.170 23.047 20.478 1.00 0.00 WT1 O -ATOM 581 H1 TIP3W3303 15.015 22.883 20.902 1.00 0.00 WT1 H -ATOM 582 H2 TIP3W3303 13.757 22.177 20.579 1.00 0.00 WT1 H -ATOM 583 OH2 TIP3W3304 13.163 20.489 20.636 1.00 0.00 WT1 O -ATOM 584 H1 TIP3W3304 12.450 20.171 20.104 1.00 0.00 WT1 H -ATOM 585 H2 TIP3W3304 13.220 19.875 21.393 1.00 0.00 WT1 H -ATOM 586 OH2 TIP3W3447 11.316 2.273 7.956 1.00 0.00 WT1 O -ATOM 587 H1 TIP3W3447 11.391 1.358 8.151 1.00 0.00 WT1 H -ATOM 588 H2 TIP3W3447 10.423 2.479 8.181 1.00 0.00 WT1 H -ATOM 589 OH2 TIP3W3545 10.407 6.649 8.888 1.00 0.00 WT1 O -ATOM 590 H1 TIP3W3545 9.810 7.215 9.386 1.00 0.00 WT1 H -ATOM 591 H2 TIP3W3545 11.077 6.417 9.547 1.00 0.00 WT1 H -ATOM 592 OH2 TIP3W3596 7.574 19.420 4.717 1.00 0.00 WT1 O -ATOM 593 H1 TIP3W3596 7.704 19.335 3.679 1.00 0.00 WT1 H -ATOM 594 H2 TIP3W3596 7.970 20.255 4.957 1.00 0.00 WT1 H -ATOM 595 OH2 TIP3W3650 12.254 19.676 2.229 1.00 0.00 WT1 O -ATOM 596 H1 TIP3W3650 12.678 20.538 2.358 1.00 0.00 WT1 H -ATOM 597 H2 TIP3W3650 12.115 19.535 1.250 1.00 0.00 WT1 H -ATOM 598 OH2 TIP3W3660 14.036 7.730 6.644 1.00 0.00 WT1 O -ATOM 599 H1 TIP3W3660 14.358 7.138 7.346 1.00 0.00 WT1 H -ATOM 600 H2 TIP3W3660 13.886 8.589 7.123 1.00 0.00 WT1 H -ATOM 601 OH2 TIP3W3977 8.900 7.310 11.290 1.00 0.00 WT1 O -ATOM 602 H1 TIP3W3977 8.739 6.706 12.078 1.00 0.00 WT1 H -ATOM 603 H2 TIP3W3977 9.555 8.003 11.531 1.00 0.00 WT1 H -ATOM 604 OH2 TIP3W4012 9.495 14.416 1.979 1.00 0.00 WT1 O -ATOM 605 H1 TIP3W4012 10.354 14.203 1.548 1.00 0.00 WT1 H -ATOM 606 H2 TIP3W4012 9.165 13.566 2.099 1.00 0.00 WT1 H -ATOM 607 OH2 TIP3W4036 13.605 5.353 19.280 1.00 0.00 WT1 O -ATOM 608 H1 TIP3W4036 13.658 4.527 18.812 1.00 0.00 WT1 H -ATOM 609 H2 TIP3W4036 12.688 5.367 19.516 1.00 0.00 WT1 H -ATOM 610 OH2 TIP3W4074 7.334 17.973 7.090 1.00 0.00 WT1 O -ATOM 611 H1 TIP3W4074 7.571 18.390 6.200 1.00 0.00 WT1 H -ATOM 612 H2 TIP3W4074 6.533 17.444 6.885 1.00 0.00 WT1 H -ATOM 613 OH2 TIP3W4077 13.912 11.040 17.383 1.00 0.00 WT1 O -ATOM 614 H1 TIP3W4077 13.913 10.932 16.423 1.00 0.00 WT1 H -ATOM 615 H2 TIP3W4077 13.612 11.935 17.518 1.00 0.00 WT1 H -ATOM 616 OH2 TIP3W4501 14.682 11.334 14.388 1.00 0.00 WT1 O -ATOM 617 H1 TIP3W4501 15.236 11.941 13.876 1.00 0.00 WT1 H -ATOM 618 H2 TIP3W4501 14.266 10.683 13.763 1.00 0.00 WT1 H -ATOM 619 OH2 TIP3W4515 12.414 9.004 13.909 1.00 0.00 WT1 O -ATOM 620 H1 TIP3W4515 11.523 8.931 14.184 1.00 0.00 WT1 H -ATOM 621 H2 TIP3W4515 12.375 9.766 13.286 1.00 0.00 WT1 H -ATOM 622 OH2 TIP3W4809 15.898 3.293 1.648 1.00 0.00 WT1 O -ATOM 623 H1 TIP3W4809 15.837 3.977 2.359 1.00 0.00 WT1 H -ATOM 624 H2 TIP3W4809 15.065 2.796 1.789 1.00 0.00 WT1 H -ATOM 625 OH2 TIP3W6240 3.080 0.949 11.788 1.00 0.00 WT1 O -ATOM 626 H1 TIP3W6240 3.690 0.500 11.172 1.00 0.00 WT1 H -ATOM 627 H2 TIP3W6240 2.196 0.556 11.641 1.00 0.00 WT1 H -ATOM 628 OH2 TIP3W6671 0.897 12.813 20.940 1.00 0.00 WT1 O -ATOM 629 H1 TIP3W6671 1.234 13.577 21.489 1.00 0.00 WT1 H -ATOM 630 H2 TIP3W6671 1.110 12.083 21.442 1.00 0.00 WT1 H -ATOM 631 OH2 TIP3W7222 6.255 9.802 0.364 1.00 0.00 WT1 O -ATOM 632 H1 TIP3W7222 6.954 9.121 0.671 1.00 0.00 WT1 H -ATOM 633 H2 TIP3W7222 5.459 9.264 0.196 1.00 0.00 WT1 H -ATOM 634 OH2 TIP3W7479 6.140 3.669 3.704 1.00 0.00 WT1 O -ATOM 635 H1 TIP3W7479 6.732 3.837 2.949 1.00 0.00 WT1 H -ATOM 636 H2 TIP3W7479 6.807 3.408 4.378 1.00 0.00 WT1 H -ATOM 637 OH2 TIP3W7510 5.150 11.685 11.994 1.00 0.00 WT1 O -ATOM 638 H1 TIP3W7510 5.312 12.641 12.020 1.00 0.00 WT1 H -ATOM 639 H2 TIP3W7510 5.614 11.405 12.778 1.00 0.00 WT1 H -ATOM 640 OH2 TIP3W7563 5.196 19.304 15.315 1.00 0.00 WT1 O -ATOM 641 H1 TIP3W7563 5.227 20.213 14.942 1.00 0.00 WT1 H -ATOM 642 H2 TIP3W7563 5.252 18.720 14.569 1.00 0.00 WT1 H -ATOM 643 OH2 TIP3W7630 2.179 13.464 7.177 1.00 0.00 WT1 O -ATOM 644 H1 TIP3W7630 2.719 14.061 7.737 1.00 0.00 WT1 H -ATOM 645 H2 TIP3W7630 1.640 13.021 7.843 1.00 0.00 WT1 H -ATOM 646 OH2 TIP3W7631 1.926 21.439 17.027 1.00 0.00 WT1 O -ATOM 647 H1 TIP3W7631 2.672 21.817 16.545 1.00 0.00 WT1 H -ATOM 648 H2 TIP3W7631 2.398 20.912 17.662 1.00 0.00 WT1 H -ATOM 649 OH2 TIP3W7707 0.688 2.781 7.114 1.00 0.00 WT1 O -ATOM 650 H1 TIP3W7707 1.488 3.190 6.703 1.00 0.00 WT1 H -ATOM 651 H2 TIP3W7707 0.053 3.429 6.930 1.00 0.00 WT1 H -ATOM 652 OH2 TIP3W7985 0.449 7.366 9.140 1.00 0.00 WT1 O -ATOM 653 H1 TIP3W7985 0.202 6.479 9.095 1.00 0.00 WT1 H -ATOM 654 H2 TIP3W7985 0.796 7.563 8.256 1.00 0.00 WT1 H -ATOM 655 OH2 TIP3W8023 0.913 12.320 0.937 1.00 0.00 WT1 O -ATOM 656 H1 TIP3W8023 0.623 11.700 0.268 1.00 0.00 WT1 H -ATOM 657 H2 TIP3W8023 1.290 11.784 1.628 1.00 0.00 WT1 H -ATOM 658 OH2 TIP3W8029 7.889 16.997 14.360 1.00 0.00 WT1 O -ATOM 659 H1 TIP3W8029 7.935 17.181 13.358 1.00 0.00 WT1 H -ATOM 660 H2 TIP3W8029 8.602 17.562 14.734 1.00 0.00 WT1 H -ATOM 661 OH2 TIP3W8046 3.230 22.882 11.736 1.00 0.00 WT1 O -ATOM 662 H1 TIP3W8046 3.601 21.950 11.670 1.00 0.00 WT1 H -ATOM 663 H2 TIP3W8046 2.861 22.992 10.853 1.00 0.00 WT1 H -ATOM 664 OH2 TIP3W8064 4.620 22.335 7.130 1.00 0.00 WT1 O -ATOM 665 H1 TIP3W8064 3.754 22.591 7.590 1.00 0.00 WT1 H -ATOM 666 H2 TIP3W8064 5.178 22.349 7.907 1.00 0.00 WT1 H -ATOM 667 OH2 TIP3W8068 1.124 22.962 13.514 1.00 0.00 WT1 O -ATOM 668 H1 TIP3W8068 1.837 22.901 12.860 1.00 0.00 WT1 H -ATOM 669 H2 TIP3W8068 0.685 23.799 13.310 1.00 0.00 WT1 H -ATOM 670 OH2 TIP3W8364 8.561 10.924 16.881 1.00 0.00 WT1 O -ATOM 671 H1 TIP3W8364 7.916 11.188 16.202 1.00 0.00 WT1 H -ATOM 672 H2 TIP3W8364 8.309 10.008 17.123 1.00 0.00 WT1 H -ATOM 673 OH2 TIP3W8403 4.751 19.009 2.814 1.00 0.00 WT1 O -ATOM 674 H1 TIP3W8403 4.754 18.978 3.760 1.00 0.00 WT1 H -ATOM 675 H2 TIP3W8403 5.300 18.306 2.612 1.00 0.00 WT1 H -ATOM 676 OH2 TIP3W8411 3.406 0.117 14.493 1.00 0.00 WT1 O -ATOM 677 H1 TIP3W8411 3.348 0.244 13.546 1.00 0.00 WT1 H -ATOM 678 H2 TIP3W8411 4.378 0.190 14.724 1.00 0.00 WT1 H -ATOM 679 OH2 TIP3W8425 2.278 3.922 1.200 1.00 0.00 WT1 O -ATOM 680 H1 TIP3W8425 2.701 3.392 0.560 1.00 0.00 WT1 H -ATOM 681 H2 TIP3W8425 1.556 3.406 1.415 1.00 0.00 WT1 H -ATOM 682 OH2 TIP3W8441 6.246 21.216 13.564 1.00 0.00 WT1 O -ATOM 683 H1 TIP3W8441 7.127 21.533 13.794 1.00 0.00 WT1 H -ATOM 684 H2 TIP3W8441 5.802 22.075 13.455 1.00 0.00 WT1 H -ATOM 685 OH2 TIP3W8466 5.348 15.459 5.988 1.00 0.00 WT1 O -ATOM 686 H1 TIP3W8466 4.942 16.211 6.465 1.00 0.00 WT1 H -ATOM 687 H2 TIP3W8466 4.964 14.679 6.422 1.00 0.00 WT1 H -ATOM 688 OH2 TIP3W8468 1.312 13.577 13.829 1.00 0.00 WT1 O -ATOM 689 H1 TIP3W8468 1.594 13.350 12.963 1.00 0.00 WT1 H -ATOM 690 H2 TIP3W8468 0.905 14.443 13.634 1.00 0.00 WT1 H -ATOM 691 OH2 TIP3W8491 10.395 21.375 22.397 1.00 0.00 WT1 O -ATOM 692 H1 TIP3W8491 10.900 20.680 22.794 1.00 0.00 WT1 H -ATOM 693 H2 TIP3W8491 10.682 22.154 22.828 1.00 0.00 WT1 H -ATOM 694 OH2 TIP3W8528 6.013 16.085 3.326 1.00 0.00 WT1 O -ATOM 695 H1 TIP3W8528 6.016 16.035 4.292 1.00 0.00 WT1 H -ATOM 696 H2 TIP3W8528 5.249 15.516 3.046 1.00 0.00 WT1 H -ATOM 697 OH2 TIP3W8534 2.184 22.110 9.500 1.00 0.00 WT1 O -ATOM 698 H1 TIP3W8534 1.913 21.297 9.998 1.00 0.00 WT1 H -ATOM 699 H2 TIP3W8534 1.389 22.233 8.964 1.00 0.00 WT1 H -ATOM 700 OH2 TIP3W8536 3.207 13.979 17.772 1.00 0.00 WT1 O -ATOM 701 H1 TIP3W8536 3.947 14.082 18.373 1.00 0.00 WT1 H -ATOM 702 H2 TIP3W8536 2.585 14.685 17.921 1.00 0.00 WT1 H -ATOM 703 OH2 TIP3W8548 13.639 16.098 5.269 1.00 0.00 WT1 O -ATOM 704 H1 TIP3W8548 14.099 15.394 4.872 1.00 0.00 WT1 H -ATOM 705 H2 TIP3W8548 12.755 15.724 5.343 1.00 0.00 WT1 H -ATOM 706 OH2 TIP3W8556 1.981 16.635 18.663 1.00 0.00 WT1 O -ATOM 707 H1 TIP3W8556 1.921 17.181 19.529 1.00 0.00 WT1 H -ATOM 708 H2 TIP3W8556 2.656 17.117 18.156 1.00 0.00 WT1 H -ATOM 709 OH2 TIP3W8760 13.457 20.491 6.545 1.00 0.00 WT1 O -ATOM 710 H1 TIP3W8760 13.544 19.713 6.959 1.00 0.00 WT1 H -ATOM 711 H2 TIP3W8760 13.199 20.170 5.601 1.00 0.00 WT1 H -ATOM 712 OH2 TIP3W8780 3.438 8.099 0.316 1.00 0.00 WT1 O -ATOM 713 H1 TIP3W8780 2.547 7.847 0.577 1.00 0.00 WT1 H -ATOM 714 H2 TIP3W8780 3.889 7.775 1.093 1.00 0.00 WT1 H -ATOM 715 OH2 TIP3W8801 9.016 15.690 9.485 1.00 0.00 WT1 O -ATOM 716 H1 TIP3W8801 9.158 14.769 9.701 1.00 0.00 WT1 H -ATOM 717 H2 TIP3W8801 8.537 15.554 8.652 1.00 0.00 WT1 H -ATOM 718 OH2 TIP3W8822 1.562 6.536 12.239 1.00 0.00 WT1 O -ATOM 719 H1 TIP3W8822 0.960 7.250 12.049 1.00 0.00 WT1 H -ATOM 720 H2 TIP3W8822 1.197 5.827 11.553 1.00 0.00 WT1 H -ATOM 721 OH2 TIP3W8829 1.314 9.385 7.173 1.00 0.00 WT1 O -ATOM 722 H1 TIP3W8829 1.333 8.706 6.444 1.00 0.00 WT1 H -ATOM 723 H2 TIP3W8829 2.056 9.953 6.980 1.00 0.00 WT1 H -ATOM 724 OH2 TIP3W8843 7.572 0.420 3.478 1.00 0.00 WT1 O -ATOM 725 H1 TIP3W8843 7.636 0.339 2.503 1.00 0.00 WT1 H -ATOM 726 H2 TIP3W8843 6.628 0.234 3.530 1.00 0.00 WT1 H -ATOM 727 OH2 TIP3W8845 1.133 7.080 5.078 1.00 0.00 WT1 O -ATOM 728 H1 TIP3W8845 1.201 7.102 4.137 1.00 0.00 WT1 H -ATOM 729 H2 TIP3W8845 0.358 6.549 5.302 1.00 0.00 WT1 H -ATOM 730 OH2 TIP3W8865 11.515 22.342 4.827 1.00 0.00 WT1 O -ATOM 731 H1 TIP3W8865 10.875 21.911 4.185 1.00 0.00 WT1 H -ATOM 732 H2 TIP3W8865 11.205 21.919 5.694 1.00 0.00 WT1 H -ATOM 733 OH2 TIP3W8869 5.279 5.755 11.457 1.00 0.00 WT1 O -ATOM 734 H1 TIP3W8869 4.504 5.333 10.967 1.00 0.00 WT1 H -ATOM 735 H2 TIP3W8869 5.564 4.986 12.019 1.00 0.00 WT1 H -ATOM 736 OH2 TIP3W8887 8.890 21.041 16.070 1.00 0.00 WT1 O -ATOM 737 H1 TIP3W8887 8.698 21.572 15.300 1.00 0.00 WT1 H -ATOM 738 H2 TIP3W8887 9.800 21.340 16.244 1.00 0.00 WT1 H -ATOM 739 OH2 TIP3W8895 6.000 11.283 22.324 1.00 0.00 WT1 O -ATOM 740 H1 TIP3W8895 5.866 12.057 22.939 1.00 0.00 WT1 H -ATOM 741 H2 TIP3W8895 5.863 11.634 21.452 1.00 0.00 WT1 H -ATOM 742 OH2 TIP3W8905 7.834 14.408 7.527 1.00 0.00 WT1 O -ATOM 743 H1 TIP3W8905 7.105 14.717 6.993 1.00 0.00 WT1 H -ATOM 744 H2 TIP3W8905 8.194 13.714 6.926 1.00 0.00 WT1 H -ATOM 745 OH2 TIP3W8931 5.667 11.812 19.542 1.00 0.00 WT1 O -ATOM 746 H1 TIP3W8931 5.647 12.743 19.497 1.00 0.00 WT1 H -ATOM 747 H2 TIP3W8931 5.889 11.629 18.618 1.00 0.00 WT1 H -ATOM 748 OH2 TIP3W8932 12.997 18.576 15.207 1.00 0.00 WT1 O -ATOM 749 H1 TIP3W8932 12.617 19.193 14.493 1.00 0.00 WT1 H -ATOM 750 H2 TIP3W8932 13.582 19.163 15.737 1.00 0.00 WT1 H -ATOM 751 OH2 TIP3W8935 0.675 11.574 10.952 1.00 0.00 WT1 O -ATOM 752 H1 TIP3W8935 1.597 11.546 10.574 1.00 0.00 WT1 H -ATOM 753 H2 TIP3W8935 0.265 12.150 10.339 1.00 0.00 WT1 H -ATOM 754 OH2 TIP3W8949 8.782 17.187 2.362 1.00 0.00 WT1 O -ATOM 755 H1 TIP3W8949 8.004 16.786 2.797 1.00 0.00 WT1 H -ATOM 756 H2 TIP3W8949 9.140 16.422 1.970 1.00 0.00 WT1 H -ATOM 757 OH2 TIP3W8956 2.113 6.516 21.893 1.00 0.00 WT1 O -ATOM 758 H1 TIP3W8956 2.170 5.576 22.160 1.00 0.00 WT1 H -ATOM 759 H2 TIP3W8956 2.446 6.949 22.707 1.00 0.00 WT1 H -ATOM 760 OH2 TIP3W8977 2.583 16.123 12.046 1.00 0.00 WT1 O -ATOM 761 H1 TIP3W8977 3.491 16.508 12.059 1.00 0.00 WT1 H -ATOM 762 H2 TIP3W8977 2.312 16.312 12.887 1.00 0.00 WT1 H -ATOM 763 OH2 TIP3W8988 2.246 20.883 4.995 1.00 0.00 WT1 O -ATOM 764 H1 TIP3W8988 1.611 20.097 4.885 1.00 0.00 WT1 H -ATOM 765 H2 TIP3W8988 3.079 20.473 5.195 1.00 0.00 WT1 H -ATOM 766 OH2 TIP3W9082 8.156 17.564 11.520 1.00 0.00 WT1 O -ATOM 767 H1 TIP3W9082 8.355 18.345 10.921 1.00 0.00 WT1 H -ATOM 768 H2 TIP3W9082 8.334 16.820 10.874 1.00 0.00 WT1 H -ATOM 769 OH2 TIP3W9096 2.915 14.197 3.393 1.00 0.00 WT1 O -ATOM 770 H1 TIP3W9096 2.155 14.414 3.916 1.00 0.00 WT1 H -ATOM 771 H2 TIP3W9096 2.719 13.333 3.011 1.00 0.00 WT1 H -ATOM 772 OH2 TIP3W9226 8.578 0.832 6.351 1.00 0.00 WT1 O -ATOM 773 H1 TIP3W9226 7.928 0.530 5.693 1.00 0.00 WT1 H -ATOM 774 H2 TIP3W9226 8.563 1.801 6.335 1.00 0.00 WT1 H -ATOM 775 OH2 TIP3W9241 7.287 10.172 13.815 1.00 0.00 WT1 O -ATOM 776 H1 TIP3W9241 6.631 9.473 14.077 1.00 0.00 WT1 H -ATOM 777 H2 TIP3W9241 8.119 9.669 13.852 1.00 0.00 WT1 H -ATOM 778 OH2 TIP3W9250 3.347 10.487 19.814 1.00 0.00 WT1 O -ATOM 779 H1 TIP3W9250 2.792 10.955 19.188 1.00 0.00 WT1 H -ATOM 780 H2 TIP3W9250 4.264 10.639 19.456 1.00 0.00 WT1 H -END diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt deleted file mode 100644 index 1f0f0f61b5..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt deleted file mode 100644 index 274d8aeb11..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spce.lt" - -wat = new SPCE [260] - - - - - - - -# Open up the PDB file to count the number of water molecules inside. (Or just -# divide the number of atoms by 3). Put that in between the brackets ("[260]") -# -# The command above does not set the positions of the atoms. -# So they will have to be loaded later from a PDB or an XYZ file. -# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt") diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt deleted file mode 100644 index 4d8af42b5d..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt deleted file mode 100644 index d039a5370f..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt +++ /dev/null @@ -1,61 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the data file created by run.in.npt, -# then you should not need to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) - -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 - -# Now read "system.in.settings" in order to redefine fShakeSPCE again: - -include system.in.settings - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt deleted file mode 100644 index 5f5fd61bd3..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt +++ /dev/null @@ -1,25 +0,0 @@ -This example using the electron Force Field (eFF) was created by -Andres Jaramillo-Botero and distributed with LAMMPS in the -"examples/USERS/eff/CH4" subdirectory. -The files from that example were converted into moltemplate format using -"ltemplify.py" and then edited by hand (to rename the atom types, -and replace all of the "pair_coeff ..." commands with "pair_coeff * *") - - ---- Original README: --- -Methane, valence electron ionization and full molecule tests (spe, dynamics). -Note: electron mass set to 1 - - ------ -WARNING: Regarding the "run.in.ch4_ionized" file - As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command - located in "orig_files/in.ch4_ionized.dynamics" (as well as the - files "moltemplate_files/ch4_ionized.lt" and "system.in.settings", - which are both derived from it) causes LAMMPS to hang. - Running LAMMPS on Andres' original eFF example has the same behavior. - This appears to be an eFF/LAMMPS issue (not a moltemplate issue). - The "pair_style eff/cut 100" command works, so - try reducing the cutoff (or ask Andres Jaramillo-Botero for help). - Please let me know if you solve this issue (jewett.aij -at- g mail) - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh deleted file mode 100644 index 527ff19442..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh +++ /dev/null @@ -1,3 +0,0 @@ - -lmp_mpi -i run.in.ch4 - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh deleted file mode 100644 index 8433d10fa2..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh +++ /dev/null @@ -1,14 +0,0 @@ -cd moltemplate_files/ - - moltemplate.sh -atomstyle electron system_ch4.lt - - # This will generate 3 files: - # "system_ch4.data", "system_ch4.in.init", "system_ch4.in.settings" - - mv -f system_ch4.data system_ch4.in.init system_ch4.in.settings ../ - - # optional: delete temporary files - - rm -rf output_ttree - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt deleted file mode 100644 index b5989e5a1b..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt +++ /dev/null @@ -1,45 +0,0 @@ - -CH4 { - - write_once("Data Masses") { - @atom:C 12.01070 - @atom:H 1.000794 - @atom:e 1.000000 - } - - # id type q spin eradius x y z - - write("Data Atoms") { - $atom:c @atom:C 6.0 0 0.0 0.0 0.0 0.0 - $atom:h1 @atom:H 1.0 0 0.0 1.0 1.0 1.0 - $atom:h2 @atom:H 1.0 0 0.0 -1.0 -1.0 1.0 - $atom:h3 @atom:H 1.0 0 0.0 1.0 -1.0 -1.0 - $atom:h4 @atom:H 1.0 0 0.0 -1.0 1.0 -1.0 - $atom:esr @atom:e 0.0 -1 0.5 0.0 0.0 0.0 - $atom:esR1 @atom:e 0.0 -1 1.0 1.0 1.0 1.0 - $atom:esR2 @atom:e 0.0 -1 1.0 -1.0 -1.0 1.0 - $atom:esR3 @atom:e 0.0 -1 1.0 1.0 -1.0 -1.0 - $atom:esR4 @atom:e 0.0 -1 1.0 -1.0 1.0 -1.0 - $atom:eSr @atom:e 0.0 1 0.5 0.0 0.0 0.0 - $atom:eSR1 @atom:e 0.0 1 1.0 1.0 1.0 1.0 - $atom:eSR2 @atom:e 0.0 1 1.0 -1.0 -1.0 1.0 - $atom:eSR2 @atom:e 0.0 1 1.0 1.0 -1.0 -1.0 - $atom:eSR3 @atom:e 0.0 1 1.0 -1.0 1.0 -1.0 - } - - # -- styles and force-field parameters -- - # (these can be overridden later) - - write_once("In Init") { - atom_style electron - units electron - pair_style eff/cut 100.0 - newton on - comm_modify vel yes - } - write_once("In Settings") { - pair_coeff * * - } - -} # end of "CH4" object definition - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt deleted file mode 100644 index 62865418e8..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt +++ /dev/null @@ -1,55 +0,0 @@ -# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command -# located in "orig_files/in.ch4_ionized.dynamics" (as well as the -# files "moltemplate_files/ch4_ionized.lt" (this file) -# ...causes LAMMPS to hang. -# Running LAMMPS on Andres' original eFF example has the same behavior. -# This appears to be an eFF/LAMMPS issue, not a moltemplate issue. -# The "pair_style eff/cut 100" command works, so -# try reducing the cutoff (or ask Andres Jaramillo-Botero for help). -# Please let me know if you solve this issue (jewett.aij -at- g mail ) - - -CH4_ionized { - - write_once("Data Masses") { - @atom:C 12.01070 - @atom:H 1.000794 - @atom:e 1.000000 - } - - # id type q spin eradius x y z - - write("Data Atoms") { - $atom:c @atom:C 6.000000 0 0.0 0.000000 -0.000000 0.000000 - $atom:h1 @atom:H 1.000000 0 0.0 1.247211 1.247211 1.247211 - $atom:h2 @atom:H 1.000000 0 0.0 -1.247211 -1.247211 1.247211 - $atom:h3 @atom:H 1.000000 0 0.0 1.247211 -1.247211 -1.247211 - $atom:h4 @atom:H 1.000000 0 0.0 -1.247211 1.247211 -1.247211 - $atom:esr @atom:e 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 - $atom:esR1 @atom:e 0.000000 -1 1.486181 0.979221 0.979221 0.979221 - $atom:esR2 @atom:e 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 - $atom:esR3 @atom:e 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 - $atom:esR4 @atom:e 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 - $atom:eSr @atom:e 0.000000 1 0.329128 -0.000000 0.000000 0.000000 - $atom:eSR1 @atom:e 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 - $atom:eSR2 @atom:e 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 - $atom:eSR3 @atom:e 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 - } - - # -- styles and force-field parameters -- - # (these can be overridden later) - - write_once("In Init") { - atom_style electron - units electron - pair_style eff/cut 5000.0 0 0 - newton on - comm_modify vel yes - } - - write_once("In Settings") { - pair_coeff * * - } - -} # end of "CH4_ionized" object definition - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in deleted file mode 100644 index 8ba9365a9b..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in +++ /dev/null @@ -1,42 +0,0 @@ - - -# ----------------- Init Section ----------------- - -include "system_ch4.in.init" - - -# ----------------- Atom Definition Section ----------------- - -read_data "system_ch4.data" - -# ----------------- Settings Section ----------------- - -include "system_ch4.in.settings" - - -# ----------------- Run Section ----------------- - -# The lines above define the system you want to simulate. -# What you do next is up to you. -# Typically a user would minimize and equilibrate -# the system using commands similar to the following: -# ---- examples ---- -# -# -- minimize -- -# minimize 1.0e-5 1.0e-7 1000 10000 -# (Note: Some fixes, for example "shake", interfere with the minimize command, -# You can use the "unfix" command to disable them before minimization.) -# -- declare time step for normal MD -- -# timestep 1.0 -# -- run at constant pressure (Nose-Hoover)-- -# fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -# -- ALTERNATELY, run at constant volume (Nose-Hoover) -- -# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -# -- ALTERNATELY, run at constant volume using Langevin dynamics. -- -# -- (This is good for sparse CG polymers in implicit solvent.) -- -# fix fxLAN all langevin 300.0 300.0 5000 48279 -# fix fxNVE all nve #(<--needed by fix langevin) -# -- Now, finally run the simulation -- -# run 50000 -# ---- (end of examples) ---- - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt deleted file mode 100644 index 3b0e6d7894..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt +++ /dev/null @@ -1,28 +0,0 @@ - -import "ch4.lt" # <-- defines "CH4" - - -# instantiate one or more copies of the "CH4" object: - -# Instantiate two copies of CH4: - -molecule1 = new CH4.move(-5.0,0,0) -molecule2 = new CH4.move(5.0,0,0) -# : : : - - -# alternate example: -# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction: -# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0) -# molecules[*][*][*].move(-5,-5,-5) - - -# optional "Boundary" (goes in header of generated DATA file) -# (-200 200 by default) - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt deleted file mode 100644 index cd44be380e..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt +++ /dev/null @@ -1,29 +0,0 @@ - -import "ch4.lt" # <-- defines "CH4" -import "ch4_ionized.lt" # <-- defines "CH4_ionized" - - -# instantiate one or more copies of the "CH4" object: - -# Instantiate two copies of CH4: - -molecule1 = new CH4_ionized.move(-5.0,0,0) -molecule2 = new CH4_ionized.move(5.0,0,0) -# : : : - - -# alternate example: -# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction: -# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0) -# molecules[*][*][*].move(-5,-5,-5) - - -# optional "Boundary" (goes in header of generated DATA file) -# (-200 200 by default) - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README deleted file mode 100644 index 20714b24c0..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README +++ /dev/null @@ -1,2 +0,0 @@ -Methane, valence electron ionization and full molecule tests (spe, min, dynamics). -Note: electron mass set to 1 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 deleted file mode 100644 index ebe29be4ed..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 +++ /dev/null @@ -1,32 +0,0 @@ -Created by AJB - -15 atoms -3 atom types - --500.0 500.0 xlo xhi --500.0 500.0 ylo yhi --500.0 500.0 zlo zhi - -Masses - -1 12.01070 # C nuclei mass -2 1.000794 # H nuclei mass -3 1.000000 # electron mass - -Atoms -#id|type|q|spin|eradius|x|y|z| -1 1 6.0 0 0.0 0.0 0.0 0.0 -2 2 1.0 0 0.0 1.0 1.0 1.0 -3 2 1.0 0 0.0 -1.0 -1.0 1.0 -4 2 1.0 0 0.0 1.0 -1.0 -1.0 -5 2 1.0 0 0.0 -1.0 1.0 -1.0 -6 3 0.0 -1 0.5 0.0 0.0 0.0 -7 3 0.0 -1 1.0 1.0 1.0 1.0 -8 3 0.0 -1 1.0 -1.0 -1.0 1.0 -9 3 0.0 -1 1.0 1.0 -1.0 -1.0 -10 3 0.0 -1 1.0 -1.0 1.0 -1.0 -11 3 0.0 1 0.5 0.0 0.0 0.0 -12 3 0.0 1 1.0 1.0 1.0 1.0 -13 3 0.0 1 1.0 -1.0 -1.0 1.0 -14 3 0.0 1 1.0 1.0 -1.0 -1.0 -15 3 0.0 1 1.0 -1.0 1.0 -1.0 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized deleted file mode 100644 index 8c21a281a1..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized +++ /dev/null @@ -1,31 +0,0 @@ -Created by AJB - -14 atoms -3 atom types - --5000.0 5000.0 xlo xhi --5000.0 5000.0 ylo yhi --5000.0 5000.0 zlo zhi - -Masses - -1 12.01070 # C nuclei mass -2 1.000794 # H nuclei mass -3 1.000000 # electron mass - -Atoms - -1 1 6.000000 0 0.0 0.000000 -0.000000 0.000000 -2 2 1.000000 0 0.0 1.247211 1.247211 1.247211 -3 2 1.000000 0 0.0 -1.247211 -1.247211 1.247211 -4 2 1.000000 0 0.0 1.247211 -1.247211 -1.247211 -5 2 1.000000 0 0.0 -1.247211 1.247211 -1.247211 -6 3 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 -7 3 0.000000 -1 1.486181 0.979221 0.979221 0.979221 -8 3 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 -9 3 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 -10 3 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 -11 3 0.000000 1 0.329128 -0.000000 0.000000 0.000000 -12 3 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 -13 3 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 -14 3 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics deleted file mode 100644 index 2536fa8f48..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics +++ /dev/null @@ -1,41 +0,0 @@ -variable sname index ch4 -log ${sname}.nve.log - -units electron -newton on -boundary f f f - -atom_style electron - -read_data data.${sname} - -pair_style eff/cut 100.0 -pair_coeff * * - -comm_modify vel yes - -# Minimize -min_style cg -compute 1 all property/atom spin eradius -dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z -min_modify line quadratic dmax 0.1 -minimize 0 1.0e-6 1000 10000 - -# Dynamics - -compute effTemp all temp/eff - -thermo 1000 -thermo_style custom step pe temp press -thermo_modify temp effTemp - -velocity all create 300.0 4928459 dist gaussian rot yes mom yes - -timestep 0.005 -fix 1 all nve/eff - -# the custom dump includes the radii -dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z -dump 3 all xyz 1000 ${sname}.nve.xyz - -run 100000 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min deleted file mode 100644 index 69b7c15bd4..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min +++ /dev/null @@ -1,32 +0,0 @@ -variable sname index ch4 -log ${sname}.nve.log - -units electron -newton on -boundary f f f - -atom_style electron - -read_data data.${sname} - -pair_style eff/cut 100.0 -pair_coeff * * - -comm_modify vel yes - -compute effTemp all temp/eff - -compute energies all pair eff/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable ecoul equal c_energies[3] -variable erres equal c_energies[4] - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres - -min_style cg -compute 1 all property/atom spin eradius erforce -dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] -minimize 0 1e-6 2000 4000 - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics deleted file mode 100644 index 14f214296f..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics +++ /dev/null @@ -1,42 +0,0 @@ -variable sname index ch4_ionized -log ${sname}.nvt.log - -units electron -newton on -boundary f f f - -atom_style electron - -read_data data.${sname} - -pair_style eff/cut 5000.0 0 0 -pair_coeff * * - -comm_modify vel yes - -# minimize -min_style cg -min_modify line quadratic -minimize 0 1.0e-6 10000 100000 - -# dynamics -compute effTemp all temp/eff - -thermo 100 -thermo_style custom step etotal pe ke temp press -thermo_modify temp effTemp - -# equilibrate -timestep 0.001 -fix 1 all nvt/eff temp 300.0 300.0 0.1 - -# the custom dump includes the radii -compute 1 all property/atom spin eradius -dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] -dump 2 all xyz 100 ${sname}.nvt.xyz - -run 1000000 - -fix 2 all nve/eff - -run 1000000 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 deleted file mode 100644 index a822608768..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 +++ /dev/null @@ -1,49 +0,0 @@ -# PREREQUISITES: -# system_ch4.data, system_ch4.in.init, system.in.settings -# Generate these files using: -# cd moltemplate_files/ -# moltemplate.sh -atomstyle electron system_ch4.lt - - -variable sname index ch4 -log ${sname}.nve.log - - -boundary f f f -include system_${sname}.in.init - - -read_data system_${sname}.data - - -include system_${sname}.in.settings - - - -# Minimize - -min_style cg -compute 1 all property/atom spin eradius -dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z -min_modify line quadratic dmax 0.1 -minimize 0 1.0e-6 1000 10000 - - -# Dynamics - -compute effTemp all temp/eff - -thermo 1000 -thermo_style custom step pe temp press -thermo_modify temp effTemp - -velocity all create 300.0 4928459 dist gaussian rot yes mom yes - -timestep 0.005 -fix 1 all nve/eff - -# the custom dump includes the radii -dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z -dump 3 all xyz 1000 ${sname}.nve.xyz - -run 100000 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized deleted file mode 100644 index 73e93b1cd2..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized +++ /dev/null @@ -1,62 +0,0 @@ -# PREREQUISITES: -# system_ch4_ionized.data, system_ch4_ionized.in.init, system.in.settings -# Generate these files using: -# cd moltemplate_files/ -# moltemplate.sh -atomstyle electron system_ch4_ionized.lt - -# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command -# located in "orig_files/in.ch4_ionized.dynamics" (as well as the -# files "moltemplate_files/ch4_ionized.lt" and "system.in.settings", -# which are both derived from it) causes LAMMPS to hang. -# Running LAMMPS on Andres' original eFF example has the same behavior. -# This appears to be an eFF/LAMMPS issue, not a moltemplate issue. -# The "pair_style eff/cut 100" command works, so -# try reducing the cutoff (or ask Andres Jaramillo-Botero for help). -# Please let me know if you solve this issue (jewett.aij -at- g mail ) - - -variable sname index ch4 -log ${sname}.nve.log - - -boundary f f f -include system_${sname}.in.init - - -read_data system_${sname}.data - - -include system_${sname}.in.settings - - - -# Minimize - -min_style cg -min_modify line quadratic -minimize 0 1.0e-6 10000 100000 - - - -# Dynamics - -compute effTemp all temp/eff - -thermo 100 -thermo_style custom step etotal pe ke temp press -thermo_modify temp effTemp - -# Equilibrate -timestep 0.001 -fix 1 all nvt/eff temp 300.0 300.0 0.1 - -# the custom dump includes the radii -compute 1 all property/atom spin eradius -dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] -dump 2 all xyz 100 ${sname}.nvt.xyz - -run 1000000 - -fix 2 all nve/eff - -run 1000000 diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt deleted file mode 100644 index 5046c978da..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt +++ /dev/null @@ -1,59 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -3D fractal test - -Moltemplate is useful for building larger molecular structures from smaller -pieces. The purpose of this example is to show how to build large (many-level) -heirarchical objects (a Menger sponge) using moltemplate. - -A Menger sponge is a fractal composed of subunits that resemble a Rubik's-cubes -with a hollow interior: - - ___ - ###| - # #| - ###' - - | - \|/ - V - - _________ - / /| - ######### | - # ## ## # | - ######### | - ### ### | - # # # # | - ### ### | - ######### | - # ## ## #/ - ######### - -In this example, we will build a periodic lattice of Menger sponges. - -The smallest cube subunits consist of 4 atoms of Aluminum -(arranged in a cubic FCC unit-cell for bulk Aluminum). -This was an arbitrary choice. The resulting construct is not stable. - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - --- To run LAMMPS, try a command like: --- - -lmp_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh deleted file mode 100755 index ac42516942..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt deleted file mode 100644 index 9cf2aa7157..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt +++ /dev/null @@ -1,85 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes it is useful to shift the location of the periodic boundary box - and its contents: - - pbc wrap -compound res -all -shiftcenterrel {0.5 0.5 0.5} - pbc box -shiftcenterrel {0.5 0.5 0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - (If you want to focus the box on a system of atoms which are all of type 1, - then you can also try this to center the box around it: - pbc wrap -sel type=1 -all -centersel type=2 -center com) - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg deleted file mode 100644 index bf07914dac8fc5c9e0a6aa8f19befc1a24a3b2ca..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2364 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 zLkxl(4E_uO%#4BzOoEKef{g!uWI*`5zSY+0udi+I&Xy=Xo@;U;z43LrZf7#QsTA7PLe zU|?cqU}9p1iZL)SvoJETvI#LL2#YxUzs118$jHFR%Jk>tqRUU0vlnGA?Yb88_~X*G zY>#&Y?Q1J#l$%p;a-VZ^+=?6FE{Ef8&3)^3yF4UmoBuLzX07>oNxho`dGmKx*DMj6 zcdjSY-lx|{Ey((sn4pP-#Bn)O2D5LQ!W_^0U5*#d$YYe~XqZy6x>h-Q%DrjXm$oer z6gs%e`Zy!=hK(z}-Az0;Q#t+5{r^W8)C3ur7@1gDS>aA*WMU9h5D+qSR5WsM4pedq zN^AtXoSBi)p7G_`vUxkS_i-KVzq(>c*JLBvo>TYI!hd=RUCEyAZ9RX&EUBp3H}CYW z*jm}cwkxUfNS+SsnzeC4Yiu`Lel+HYTBBjr|NjVswIBl{GZP~_D<3=5T1F;jK?W99 zArS>dL&rp6QKi6x0?I0?M#c`wjT0v=Ty)4eq;TV=iyy!)VFJ12OPO)t^G|yx#%X_@ z?;Df$GmhWzn6)NHaMuZk$>C+ZQ5!FX*GdQfyMNeSWKYuFJ2#gF1kLE(>)fj>nEp}s zLcOQ#)^lRkZ{3e%+a0dg{JLt+&b(VEVs30bIaO%poW+|9t<^f`rn`O7o;o$3)9wRb z)7A%vo9E}6<}8mYynCX5X0J@hiG*KUzP(V7<5_s+`R%Z%w|T+`>J=AvbZ*`j&t!XS zZsIWxK90Gy*F-IfPd=Lb`|6^gvy<0b)U4}}t>!=NcI?+_(_DUuLSZ2lPGdvA=*TEDnV4DGkiwCHMNmjl*f5Y)!N_r;vV&7$<3s@^mEfeNjo`pzWMH#r`ku$T z#`X4vu()@+v25921t+y9yxy^N)_;az`P=92M@R-EvO>9ygyS;=O2p*)BuRrUCVYY+EbT~(?rB|GKk zg%dX`xk4^aHQVL!@2ZK;(Z)Zgj-M${E`6q9e)J>X{5Gzudrog#Qo7`Rot$m;VwZ zWXZ#uO9Ni)sNfK9I@rl__nqh$f6ayk3|q}@P4ffb>qytA&o2BvT~cP4nCaI zIL$z`Cf=*~*5c!yJWE4l4>n|RnFq{CJ>1ZJjkQMXL;pJ+#>m6({%X6;no*qcjBW3? zE@iET{3ZSYzZo=^7=$|HeEo+@C(X!=tn?(dQYPti&4D*rr{ zm`|##2~7b@sZ8>R6bYabfd!-sl06w21Qiqw6CE4_3pX|{JorIi;ze+XfrROV>rx7Ig|>}zk>O*HEM%&_`ufa5C3svfr9J*#%lQ=DQhqfpaq zbX1UW%EMZP2b<5XXy{S7qqZt5l>g!%7lWBM8CX7m6StZmBLm1CtnjiQ5^sqU6#@$z z7YaCRJow=u*cqVmK;YX89lwpzXMXf%#f6wCXMLXXML_oErFKOfMy(eCi}^YQM9(OQ z%{1)eJoF_|$?L@#&iu01EUN-JmX^~|CyGy6uKKP+%iHpkFPd(*bEN7lM zKiQ`tCApL{l3mP~CxmtR=_HmLdvt&$JSz!+sy`-17I+N^4un8Qg~Y-}hlv{@ z1tKE@qrJeNv^KLZw{BlvK0UANwT2&yWYvNPhxv9N=4O4t+Ot_aB}MRuSvZg5ipxy4 z@&~GJJ)d~v+3M%2mzi`0T02kt@{w@}+VWQ8Q(X1Y-$tQL208_ww*9%0XR;vwqZ=pR z#vN{ohuI33S2*r&u`ZN6G-LgaiRTPhSHDufs4;Dw{j%=B4+4+(?-GuPeiBxGAe%n> zq3QDXGNl?XzSUIxeW>g%&_65F{B5_H<*uV)E5c9BD14bHFBxFJXI^Z#*X+wX7Taz- z_;l~*zSmL?4~5wMg!JFBO*C+y(tU2x@#S^%m;+a6=NwqFtEbEO;DyU;la)>^J>I}{ oy{#bU=&v7><5pk47oX#2V6D!s#`8_!L56Ju_i63@$N%310M9+5xBvhE diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt deleted file mode 100644 index ce504acd7c..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt +++ /dev/null @@ -1,9 +0,0 @@ -This is not a simulation of a single menger sponge. -Instead it is a simulation of a periodic lattice of Menger sponges. -(See "../moltemplate_files/system.lt" for details.) -To demonstrate this, several of the images in this directory show the system -after it has been replicated (twice) in the x,y,z directions. 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#/ - ######### - -There are several ways to build them in moltemplate: -1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete - the 7 interior cubes using the "delete" command. (Each smaller cube is a - similar structure containing an array of 3x3x3 even smaller cubes...) -2) You can define each cube as a list of 20 smaller cubes corresponding to the - cubes that would have remained after deleting the 7 interior cubes. - -Method 1 is a little bit simpler, but method 2 is much more efficient because -it never has to create sub-cubes which will be deleted later. - -This example uses method 1. - -If you are running out of memory, or if moltemplate is taking too long use -method2. It is located in the "memory_efficient_but_ugly_version/" subdirectory. diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt deleted file mode 100644 index 0d4f00eddb..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt +++ /dev/null @@ -1,29 +0,0 @@ -A Menger cube is a fractal composed of subunits that resemble -a Rubik's-cubes with a hollow interior: - _________ - / /| - ######### | - # ## ## # | - ######### | - ### ### | - # # # # | - ### ### | - ######### | - # ## ## #/ - ######### - -There are several ways to build them in moltemplate: -1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete - the 7 interior cubes using the "delete" command. (Each smaller cube is a - similar structure containing an array of 3x3x3 even smaller cubes...) -2) You can define each cube as a list of 20 smaller cubes corresponding to the - cubes that would have remained after deleting the 7 interior cubes. - -Method 1 is a little bit simpler, but method 2 is much more efficient because -it never has to create sub-cubes which will be deleted later. - -This example uses method 2. - - - - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt deleted file mode 100644 index 797d899a63..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt +++ /dev/null @@ -1,60 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - - - - -MengerCubeLvl1 { - # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects. - # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt"). - # I could list out the positions of all 20 AlCells, (and this would be clearer - # for the reader). However instead I built it from a combination of - # two-dimensional and three-dimensional arrays of AlCells (explained below). - - # The next command creates 12 AlCells (2x2x3) at: - # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1) - # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1) - # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1) - - cells_z = new AlCell [2].move(8.10, 0.00, 0.00) - [2].move(0.00, 8.10, 0.00) - [3].move(0.00, 0.00, 4.05) - - # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0), - # (0, 4.05, 8.1), (8.1, 4.05, 8.1) - - cells_xz= new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 ) - [2].move(0.0, 0.0, 8.10) - - # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0), - # (4.05, 0, 8.1), (4.05, 8.1, 8.1) - - cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 ) - [2].move(0.0, 0.0, 8.10) -} - - - -MengerCubeLvl2 { - # Identical arrangement to MengerCube1 (with 3x larger length scales) - cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00) - [2].move(0.00, 24.3, 0.00) - [3].move(0.00, 0.00, 12.15) - cells_xz = new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 ) - [2].move(0.0, 0.0, 24.3) - cells_yz = new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 ) - [2].move(0.0, 0.0, 24.3) -} - - - -MengerCubeLvl3 { - # Identical arrangement to MengerCube2 (with 3x larger length scales) - cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00) - [2].move(0.00, 72.9, 0.00) - [3].move(0.00, 0.00, 36.45) - cells_xz = new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 ) - [2].move(0.0, 0.0, 72.9) - cells_yz = new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 ) - [2].move(0.0, 0.0, 72.9) -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt deleted file mode 100644 index 51313b9d7c..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt +++ /dev/null @@ -1,33 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary. Commenting out: -# -# create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # (Molecule ID numbers are not necessary.) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt deleted file mode 100644 index afafd46e9f..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt +++ /dev/null @@ -1,34 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# This approach uses the "delete" command. -# It works and it is elegant, but because the majority of atoms will be -# deleted, (and because memory is allocated for all atoms, including -# deleted atoms) this approach is not very memory efficient. - -MengerCubeLvl1 { - cells = new AlCell [3].move(0.00, 0.00, 4.05) - [3].move(0.00, 4.05, 0.00) - [3].move(4.05, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -MengerCubeLvl2 { - cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15) - [3].move(0.00, 12.15, 0.00) - [3].move(12.15, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -MengerCubeLvl3 { - cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45) - [3].move(0.00, 36.45, 0.00) - [3].move(36.45, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt deleted file mode 100644 index 75ae976b34..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt +++ /dev/null @@ -1,34 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary. Commenting out: -# -# create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # (Molecule ID numbers are not necessary.) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in deleted file mode 100644 index 6b9ad17e6e..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in +++ /dev/null @@ -1,38 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# Some of the run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Output files -thermo 100 -thermo_style custom step ke pe press -dump dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz - -run 20000 - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 10000 - - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt deleted file mode 100644 index 3e126b04aa..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt +++ /dev/null @@ -1,23 +0,0 @@ - Description: - -This is a simulation of pyramid-shaped objects resting on an immobile surface -(resembling graphene). Each pyramid is built from spherical particles stacked -like cannon-balls (or fruit). Ordinarily, the stack does not move -because the particles at the ground layer are immobilized. However, -given an initial (small) perturbation the pyramids collapse in an avalanche. - -(In this example, the perturbation is due to shock because we (intentionally) - did not minimize the system before starting the simulation. This shock - causes an avalanche to begin approximately 5000 timesteps later.) - -The particles roll down the pyramid and bounce off the "ground". The bouncing -is due to a repulsive external force which is added artificially. -(See the "run.in" file.) The simulation looks weird without something -to bounce off of. So I added a graphene surface at the bottom as scenery. -(It does not exert any force on the atoms.) - -(Random comment: This could be a fun example to illustrate the Boltzmann - distribution. Because there is no damping, in a small region, I'm guessing - the particle heights should eventually approach the Boltzmann distribution - for some temperature consistent with the initial potential energy of the - system.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt deleted file mode 100644 index 8bb1bc89f6..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt +++ /dev/null @@ -1,28 +0,0 @@ - ------- A note on building the graphene sheet in VMD: ------ - -Probably you can ignore these instructions. -These instructions are not necessary for this example to run. - -This example contains several pyramid shaped objects resting on a surface -made of graphene. The instructions in this file explain how to build the -graphene (representing the "ground") using VMD instead of with moltemplate. - Why do this? -VMD can create graphene sheets with bonds connecting neighboring carbon atoms, -(which looks more pretty). However, as of 2013-4-29, moltemplate currently -can not generate these bonds. It does not matter physically in this case, -because the graphene sheet used here does not move. It is only used as -scenery, to graphically represent the ground surface. - -Select "Extensions"->"Modeling"->"Carbon Nanotube Builder" - Build a graphene sheet of size 39.8 x 39.8 (units: nm) - 400.3358398 399.876008 - (try to use a size compatible with the periodic boundaries) -Select "Extensions"->"Tk Console", and type - display backgroundgradient on - -Note: If you want to do this, before you run moltemplate, you may want to delete - the sections of the "system.lt" file (located in "moltemplate_files") - which define the graphene wall. Instead create the graphene data file - in VMD. You will have to manually merge the data file for graphene - with the data file for the pyramids created by moltemplate, - (taking care to avoid overlapping atom-id numbers). diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt deleted file mode 100644 index e2c77bafb5..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt +++ /dev/null @@ -1,76 +0,0 @@ - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - 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z=HA=7?j7$_L2rTLPY1P4r7d}?3LdBH7}xEvYgS^AXKXh0eS4Z)aOP11fBtKB?2q+N z9-mWivSH=v0v~&BJL2RWL0$9V!6b| zq2an_&WS*Ky`1bdljoVoRR4M0om{>61#9JUL9toE3*}W*=e)lrHjDGb{)$JusVzqy z?l|(FL6hk}L*+U3Yvs|JVdwlmJ$An`XOr{e`o)qRwrV2Ly8jto_Rp*P$dQv*oAPOU z@45?Lmmm4KasKb~s=p8J|8=xEVf&@`jDm4}5pPOokRhPvjyN^$+8qPN`e{9|$V#d#^&G~uny88b&0VK+m#sB~S diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh deleted file mode 100755 index 1f083af18e..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh +++ /dev/null @@ -1,15 +0,0 @@ -# This directory contains moltemplate files for the "Pyramids of Giza" example. -# (Note: the ground lattice work that appears in some images was not generated -# by moltemplate. Moltemplate can not currently create bonded periodic -# structures as of 2013-4-04. Those were generated by topotools.) -# -# To run moltemplate, use: - -moltemplate.sh system.lt - -# This will generate:system.data, system.in, system.in.init, system.in.settings -# -# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds" -# which contain the corresponding structures of the system.data file. -# (This might make it slightly easier to combine them with atom data and -# bond data generated by other programs, such as topotools, for example.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt deleted file mode 100644 index 3b3e21333f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# This file contains a unit cell for building graphene and nanotubes -# -# -# The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell -# for hexagonal tesselations in 2-dimensions. (See "graphene_unit_cell.jpg") -# Surfaces constructed with this unit cell can be flat or curved into tubes. -# The distance between nearest-neighbor carbon atoms (ie the length of a -# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms. -# -# d = length of each hexagon's side = 1.42 Angstroms -# L = length of each hexagon = 2*d = 2.84 Angstroms -# W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms -# 2w = width of hexagon rows = 3*l = 4.26 Angstroms -# -# Consequently, the Lattice-cell vectors for singe-layer graphene are: -# (2.4595121467478, 0, 0) (aligned with X axis) -# (0, 4.26, 0) (aligned with Y axis) -# So, to build a sheet of graphite, you could use: -# sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0, 0) -# [10].move(0, 4.26, 0) - - - - -Graphene { - - 4AtomRectCellXY - { - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C11 $mol:... @atom:../C 0.0 0.61487803668695 0.71 0.0 - $atom:C21 $mol:... @atom:../C 0.0 1.84463411006085 1.42 0.0 - $atom:C12 $mol:... @atom:../C 0.0 0.61487803668695 3.55 0.0 - $atom:C22 $mol:... @atom:../C 0.0 1.84463411006085 2.84 0.0 - } - } - - # Now define properties of the Carbon graphene atom - - write_once("In Init") { - pair_style hybrid lj/cut 9.0 - } - - write_once("Data Masses") { - @atom:C 12.0 - } - - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut 0.068443 3.407 - - # These Lennard-Jones parameters come from - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - - # Define a group consisting of only carbon atoms in graphene molecules - group gGraphene type @atom:C - } - -} # Graphene - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt deleted file mode 100644 index 759f0f5d06..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "graphene.lt" - -# -------------- graphene sheet ----------------- - -# Notes: -# Hexagonal lattice with: -# l = length of each hexagonal side = 1.42 Angstroms -# L = length of each hexagon = 2*l = 2.84 Angstroms -# W = width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms -# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms - - -GrapheneWall { - - unitcells = new Graphene/4AtomRectCellXY [163].move(2.456, 0, 0) - [94].move(0, 4.254, 0) - - # (Note: I fudged the spacing slightly to make it line up better with the - # lattice spacing for graphene generated by VMD's graphene builder.) -} - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt deleted file mode 100644 index 84c2b6f6d1..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt +++ /dev/null @@ -1,283 +0,0 @@ -# Brick is a very simple molecule containing one "atom". -# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are -# given different atom types. (This makes it easier to put them in -# different groups and apply different LAMMPS "fixes" to them.) - -Brick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - - - -#We want to stack "Brick"s the same way a green-grocer sometimes stack apples: -#Place the apples at the base an square lattice of apples at the base. -#The apples in the next layer up are placed in between the 4 apples beneath them. -#Each new layer is smaller and placed above the previous layer at a height -#of sigma / sqrt(2), where "sigma" is the diameter of each spherical "Brick". -#We will artificially hold the apples at the base in place -#(to keep the entire stack from collapsing). -# -# The lines below were generated from the following python loop: -# -#from math import * -#N=50 -#s=1.0 -#for i in range(0,N): -# print(" layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+ -# str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+ -# str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)") - - -PyramidKhufu { - layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0) - layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0) - layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidKhafre { - layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidMenkaure { - layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens1 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens2 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens3 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - - - -# "ImmobileBrick"s are identical to "Brick"s, -# except that they have a different atom type. -# We can define groups based on atom type -# and apply fixes to them. - -ImmobileBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gImmobile type @atom - # (Atoms of this type belong to the "gImmobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - } -} - - - -GoldBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt deleted file mode 100644 index 0c9c50ae9b..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt +++ /dev/null @@ -1,80 +0,0 @@ -# Description. -# This is a simulation of pyramid-like objects made of particles stacked -# and arranged like cannon-balls, or fruit-stands. Ordinarilly, the stack -# does not collapse because the particles at the ground layer are immobilized. -# However given an initial perterbation the pyramids collapse in an avalanche. -# (This can happen, for example when you do not minimize the system beforehand.) -# The particles roll down the pyramid and bounce off the "ground". The bouncing -# is due to a repulsive external force which is added artificially. -# (See the "run.in" file.) The simulation looks weird without something -# to bounce off of. So I added a graphene surface at the bottom as scenery. -# The ground does not serve any purpose except to look pretty. -# -# (Because there is no damping, I suspect that the distribution of heights of -# the particles in a small area should approach the Boltzmann distribution, -# if you run the simulation long enough.) - - -# ----------------- Pyramids: ----------------- - -import "pyramids.lt" - -# Move the pyramids into their locations in Giza (approximate) - -pyramidKhufu = new PyramidKhufu.move(210, 215, 1) -pyramidKhafre = new PyramidKhafre.move(150, 150, 1) -pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1) -PyramidQueens1 = new PyramidQueens1.move(089, 059, 1) -PyramidQueens2 = new PyramidQueens2.move(100, 059, 1) -PyramidQueens3 = new PyramidQueens3.move(111, 059, 1) - - -# --------------- Scenery: -------------------- - -import "graphene_wall.lt" - -graphene_wall = new GrapheneWall - -write_once("In Settings") { - # Turn off all interactions with the graphene atoms by setting epsilon to 0. - # (We will use a different repulsive barrier to represent the ground instead.) - # These atoms are just "for show". epsilon sigma - pair_coeff @atom:Graphene/C @atom:Graphene/C lj/cut 0.00000 3.407 - - # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them - group gImmobile type @atom:Graphene/C -} - -# Unfortunately, the ground still looks kind of ugly because moltemplate does -# not yet know how to automatically connect nearby carbon atoms with C-C bonds -# (based on distance). (As of 2013-4-29, moltemplate is not good at -# generating crystalline objects containing explicit bonds.) -# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin" -# (which creates data files with bonds) and then merge the two data files -# manually later. (This is not done here.) - - -# -------- override earlier settings ---------- - -write_once("In Init") { - # Override any earlier style settings - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - bond_style none - angle_style none - dihedral_style none - improper_style none - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 -} - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -1.842033 398.493813 xlo xhi - -0.708994 399.167013 ylo yhi - 0.0 400.0 zlo zhi -} -# --------------------------------------------- - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in deleted file mode 100644 index a99dfda28f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in +++ /dev/null @@ -1,68 +0,0 @@ -# -- Init Section -- - -include system.in.init -boundary p p f - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.0025 -dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal -thermo 100 # time interval for printing out "thermo" data - -# ---- Set up the physical environment ---- - -# Add gravity: -fix fxGrav gMobile gravity 0.05 vector 0 0 -1 - -# Create a "ground" surface. -# This is a repulsive "wall" which particles can bounce off of: - -fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0 - - -# ---- Evolve the system: ---- - -# Evolve the (mobile) atoms using ordinary Newton's laws (NVE) - -fix fxNVE gMobile nve - - -# IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE: -#fix fxLan gMobile langevin 0.001 0.001 10000.0 48279 -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) -# This was not tested. - -# OPTIONAL: -# For efficient simulation in parallel, try using "fix balance": -# (This will adjust the spatial decomposition as the distribution of -# particles changes over time.) -# http://lammps.sandia.gov/doc/fix_balance.html -# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1 -# Alternatiely, try this: -#fix fxBalance gMobile balance 1000 1.2 rcb - - -# OPTIONAL: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms: - -neigh_modify exclude group gImmobile gImmobile - - -restart 50000 restart_nvt - -run 200000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh b/tools/moltemplate/examples/misc_examples/twelve_days/README.sh deleted file mode 100644 index c6c839dc58..0000000000 --- a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh +++ /dev/null @@ -1,9 +0,0 @@ -# Try this: - -moltemplate.sh twelve_days.lt - -# Moltemplate is a hierarchical template renderer. It can be used -# to create other kinds of text files which are not related to LAMMPS. -# -# Happy holidays -# -andrew 2016-12-20 diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt b/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt deleted file mode 100644 index 6610649cb2..0000000000 --- a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt +++ /dev/null @@ -1,19 +0,0 @@ -Msg {write() { On the ${day}th day of Christmas, my true love gave to me: -} -} -Gifts1 {write(){@day partridge in a pear tree. - -}} Gifts2 {write(){@day turtle doves, and -} gifts = new Gifts1 } Gifts3 {write(){@day french hens, -} gifts = new Gifts2 } Gifts4 {write(){@day calling birds, -} gifts = new Gifts3 } Gifts5 {write(){@day golden rings, -} gifts = new Gifts4 } Gifts6 {write(){@day geese a-laying, -} gifts = new Gifts5 } Gifts7 {write(){@day swans a-swimming, -} gifts = new Gifts6 } Gifts8 {write(){@day maids a-milking, -} gifts = new Gifts7 } Gifts9 {write(){@day ladies dancing, -} gifts = new Gifts8 } Gifts10 {write(){@day lords a-leaping, -} gifts = new Gifts9 } Gifts11 {write(){@day pipers piping, -} gifts = new Gifts10 } Gifts12 {write(){@day drummers drumming, -} gifts = new Gifts11 } -Msg1 inherits Msg{g = new Gifts1} Msg2 inherits Msg{g = new Gifts2} Msg3 inherits Msg{g = new Gifts3} Msg4 inherits Msg{g = new Gifts4} Msg5 inherits Msg{g = new Gifts5} Msg6 inherits Msg{g = new Gifts6} Msg7 inherits Msg{g = new Gifts7} Msg8 inherits Msg{g = new Gifts8} Msg9 inherits Msg{g = new Gifts9} Msg10 inherits Msg{g = new Gifts10} Msg11 inherits Msg{g = new Gifts11} Msg12 inherits Msg{g = new Gifts12} -msg1 = new Msg1 msg2 = new Msg2 msg3 = new Msg3 msg4 = new Msg4 msg5 = new Msg5 msg6 = new Msg6 msg7 = new Msg7 msg8 = new Msg8 msg9 = new Msg9 msg10 = new Msg10 msg11 = new Msg11 msg12 = new Msg12 diff --git a/tools/moltemplate/moltemplate/__init__.py b/tools/moltemplate/moltemplate/__init__.py deleted file mode 100644 index ccd228a8c1..0000000000 --- a/tools/moltemplate/moltemplate/__init__.py +++ /dev/null @@ -1,18 +0,0 @@ -from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ - StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ - PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ - WriteVarBindingsFile, StaticObj, InstanceObj, ExtractFormattingCommands, \ - BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render -from .ttree_lex import TtreeShlex, split, LineLex, SplitQuotedString, \ - EscCharStrToChar, SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, \ - HasWildcard, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, VarRef, \ - VarNPtr, VarBinding, SplitTemplate, SplitTemplateMulti, TableFromTemplate, \ - ExtractCatName, DeleteLinesWithBadVars, TemplateLexer -from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ - ColNames2Coords, ColNames2Vects, ColNames2Vects, data_atoms, data_masses -from .ettree_styles import \ - LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ - iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID -from .ttree_matrix_stack import MultMat, MatToStr, LinTransform, \ - AffineTransform, AffineCompose, CopyMat, ScaleMat, RotMatAXYZ, \ - CrossProd, DotProd, Length, Normalize, RotMatXYZXYZ, MultiAffineStack diff --git a/tools/moltemplate/moltemplate/bonds_by_type.py b/tools/moltemplate/moltemplate/bonds_by_type.py deleted file mode 100755 index 3df4a26582..0000000000 --- a/tools/moltemplate/moltemplate/bonds_by_type.py +++ /dev/null @@ -1,376 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" - bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of additional interactions - in LAMMPS format consistent with those type (to the standard out). - - Typical Usage: - - bonds_by_type.py -atoms atoms.data \\ - -bonds bonds.data \\ - -bondsbytype bonds_by_type.data \\ - > new_bonds.data - -""" - - -g_program_name = __file__.split('/')[-1] # = 'bonds_by_type.py' -g_date_str = '2016-12-21' -g_version_str = '0.12.0' - - -import sys - -try: - from . import ttree_lex - from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid -except (ImportError, SystemError, ValueError): - # not installed as a package - import ttree_lex - from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - -def LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='', - bond_ids_offset=0): - # report_progress = False): - """ - LookupBondTypes() looks up bond types. - - Output: - ...It looks up the corresponding type of each bond and store it in the - "bond_types" list. (If the bond_ids were not specified by the user, - generate them and store them in the bond_ids list.) - - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - ...and a list of bond-types-as-a-function-of-atom-types - stored in the lines_bondsbytype (from the "Data Bonds By Type" section) - - Generated bond_ids (if applicable) are of the form - prefix + str(number) + suffix - (where "number" begins at bond_ids_offset+1) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\"" + line + "\"\n") - raise(ttree_lex.InputError( - 'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - assert(isinstance(bond_ids, list)) - assert(isinstance(bond_types, list)) - assert(isinstance(bond_pairs, list)) - del bond_ids[:] - del bond_types[:] - del bond_pairs[:] - - for ie in range(0, len(lines_bonds)): - - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - - if len(line) == 0: - continue - - tokens = ttree_lex.SplitQuotedString(line) - - if section_name == "Data Bonds AtomId AtomId": - if len(tokens) == 2: - bondid_n = bond_ids_offset + len(bond_ids) + 1 - bond_ids.append(prefix + str(bondid_n) + suffix) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[0]), - ttree_lex.EscCharStrToChar(tokens[1]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - elif section_name == "Data Bond List": - if len(tokens) == 3: - bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - else: - raise(ttree_lex.InputError('Internal Error (' + g_program_name + - '): Unknown section name: \"' + section_name + '\"')) - - assert(len(bond_types) == 0) - typepattern_to_coefftypes = [] - - for i in range(0, len(lines_bondsbytype)): - line = lines_bondsbytype[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 3): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n' - 'Offending line:\n' + - '\"' + line + '\"\n' - 'Expected 3 columns\n')) - - coefftype = ttree_lex.EscCharStrToChar(tokens[0]) - typepattern = [] - - for typestr in tokens[1:]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append(re.compile(regex_str)) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_coefftypes.append([typepattern, coefftype]) - - assert(len(bond_ids) == len(bond_pairs)) - - for ie in range(0, len(bond_ids)): - bond_types.append(None) - - for ie in range(0, len(bond_ids)): - bondid = bond_ids[ie] - (atomid1, atomid2) = bond_pairs[ie] - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid1 + '\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid2 + '\"\n') - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - for typepattern, coefftype in typepattern_to_coefftypes: - - # use string comparisons to check if atom types match the pattern - if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or - ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)): - # ("MatchesAll()" defined in "ttree_lex.py") - - bond_types[ie] = coefftype - - for ie in range(0, len(bond_ids)): - if not bond_types[ie]: - (atomid1, atomid2) = bond_pairs[ie] - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - raise ttree_lex.InputError('Error: No bond types defined for the bond between\n' - ' atoms ' + atomid1 + - ' (type ' + atomtype1 + ')\n' - ' and ' + atomid2 + ' (type ' + atomtype2 + ')\n') - - -def main(): - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + ' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bond_list = None - fname_bondsbytype = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix = '' - suffix = '' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i + 1 >= len(argv): - sys.stdout.write(man_page_text + '\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bonds': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bond_list = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bond-list': - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bond_list = argv[i + 1] - section_name = "Data Bond List" - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bondsbytype': - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_bondsbytype = argv[i + 1] - del(argv[i:i + 2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-prefix': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a prefix string\n' - ' (a string you want to appear to the left of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-suffix': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a suffix string\n' - ' (a string you want to appear to the right of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error(' + g_program_name + '):\n' - 'Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"' + arg + '\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' ' + - (' '.join(problem_args)) + '\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - bond_types = [] - bond_ids = [] - bond_pairs = [] - - fatoms = open(fname_atoms, 'r') - fbonds = open(fname_bond_list, 'r') - fbondsbytype = open(fname_bondsbytype, 'r') - lines_atoms = fatoms.readlines() - lines_bonds = fbonds.readlines() - lines_bondsbytype = fbondsbytype.readlines() - fatoms.close() - fbonds.close() - fbondsbytype.close() - - LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='') - - assert(len(bond_types) == len(bond_ids) == len(bond_pairs)) - - ie = 0 - N = len(bond_types) - for ie in range(0, N): - sys.stdout.write(bond_ids[ie] + ' ' + - bond_types[ie] + ' ' + - bond_pairs[ie][0] + ' ' + - bond_pairs[ie][1] + '\n') - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/charge_by_bond.py b/tools/moltemplate/moltemplate/charge_by_bond.py deleted file mode 100755 index 83acb83935..0000000000 --- a/tools/moltemplate/moltemplate/charge_by_bond.py +++ /dev/null @@ -1,398 +0,0 @@ -#!/usr/bin/env python -# Author: Andrew Jewett (jewett.aij at g mail) -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2017, California Institute of Technology -# All rights reserved. - -g_program_name = __file__.split('/')[-1] # = 'charge_by_bond.py' -g_date_str = '2017-10-03' -g_version_str = '0.14.0' - - -import sys -import re -from collections import defaultdict - -try: - from . import ttree_lex - from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid -except (ImportError, SystemError, ValueError): - # not installed as a package - import ttree_lex - from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - - -def LookupChargePairs(chargebyatomid, - # bond_ids, - # bond_types, - # bond_pairs, - lines_atoms, - lines_bonds, - lines_bond_list, - lines_chargebybond, - atom_style, - section_name, - prefix='', - suffix=''): - # bond_ids_offset=0): - # report_progress = False): - """ - LookupChargePairs() looks up partial-charge pair contributions from the - types of atoms participating in a bond. - - Output: - ...It looks up the corresponding change in the partial charges for - each pair of atoms and stores this in the "chargebyatomid" dictionary. - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - - ...and a list of charge-pairs-as-a-function-of-atom-types - stored in the lines_chargebybond (from the "Data Bonds By Type" section) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\"" + line + "\"\n") - raise(ttree_lex.InputError( - 'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - #assert(isinstance(bond_ids, list)) - #assert(isinstance(bond_types, list)) - #assert(isinstance(bond_pairs, list)) - #del bond_ids[:] - #del bond_types[:] - #del bond_pairs[:] - bond_pairs = [] - - for ie in range(0, len(lines_bond_list)): - line = lines_bond_list[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) == 0: - continue - tokens = ttree_lex.SplitQuotedString(line) - if len(tokens) == 3: - # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - for ie in range(0, len(lines_bonds)): - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) == 0: - continue - tokens = ttree_lex.SplitQuotedString(line) - if len(tokens) == 4: - # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - # bond_types.append(ttree_lex.EscCharStrToChar(tokens[1])) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[2]), - ttree_lex.EscCharStrToChar(tokens[3]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - # for ie in range(0, len(lines_bonds_atomid_atomid)): - # line = lines_bonds_atomid_atomid[ie].strip() - # if '#' in line: - # icomment = line.find('#') - # line = (line[:icomment]).strip() - # if len(line) == 0: - # continue - # tokens = ttree_lex.SplitQuotedString(line) - # if len(tokens) == 2: - # #bondid_n = bond_ids_offset + len(bond_ids) + 1 - # #bond_ids.append(prefix+str(bondid_n)+suffix) - # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]), - # ttree_lex.EscCharStrToChar(tokens[1])) ) - # else: - # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - #assert(len(bond_types) == 0) - typepattern_to_chargepairs = [] - warning_unassigned_chargepairs = None - - for i in range(0, len(lines_chargebybond)): - line = lines_chargebybond[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 4): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n' - 'Offending line:\n' + - '\"' + line + '\"\n' - 'Expected 4 columns\n')) - - chargepair = (float(tokens[2]), - float(tokens[3])) - - typepattern = [] - - for typestr in tokens[:2]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append(re.compile(regex_str)) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_chargepairs.append([typepattern, chargepair]) - - for atomid1, atomid2 in bond_pairs: - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid1 + '\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid2 + '\"\n') - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - found = False - for typepattern, chargepair in typepattern_to_chargepairs: - # use string comparisons to check if atom types match the pattern - if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern): - # ("MatchesAll()" defined in "ttree_lex.py") - chargebyatomid[atomid1] += chargepair[0] - chargebyatomid[atomid2] += chargepair[1] - found = True - elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern): - chargebyatomid[atomid1] += chargepair[1] - chargebyatomid[atomid2] += chargepair[0] - found = True - if (not found) and (not warning_unassigned_chargepairs): - warning_unassigned_chargepairs = (atomid1, atomid2) - - if warning_unassigned_chargepairs: - sys.stderr.write('---------------------------------------------------------------------------\n' - 'Warning: bonds found between atoms with no partial-charge rules.\n' - ' This means that somewhere you are using a force-field\n' - ' which assigns atomic charge according to the bonds these atoms\n' - ' participate in, AND at least one pair of bonded atoms does NOT have\n' - ' a rule defined to assign charges to that pair of atoms.\n' - ' This can happen if there is a problem with the force-field file\n' - ' OR if you are defining the charges for these atoms manually\n' - ' In the later case, it is not a problem.\n' - ' The first bond with this problem is between this pair of atoms:\n' - ' ' + - str(warning_unassigned_chargepairs[0]) + '\n' - ' ' + - str(warning_unassigned_chargepairs[1]) + '\n' - '---------------------------------------------------------------------------\n') - -def main(): - """ - This is is a "main module" wrapper for invoking chargepairs_by_type.py - as a stand alone program. This program: - This program reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of atom charges in LAMMPS input - script format consistent with those types (to the standard out). - - Typical Usage: - - chargepairs_by_type.py -atoms atoms.data \\ - -bonds bonds.data \\ - -chargebybond chargepairs_by_type.data \\ - > list_of_atom_charges.in - - """ - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + ' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bonds = None - fname_bond_list = None - fname_chargebybond = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix = '' - suffix = '' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i + 1 >= len(argv): - sys.stdout.write(man_page_text + '\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bonds': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bonds = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bond-list': - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bond_list = argv[i + 1] - section_name = "Data Bond List" - del(argv[i:i + 2]) - - elif ((argv[i].lower() == '-chargebybond') or - (argv[i].lower() == '-chargesbybond') or - (argv[i].lower() == '-charge-by-bond') or - (argv[i].lower() == '-charges-by-bond') or - (argv[i].lower() == '-chargepairsbytype') or - (argv[i].lower() == '-chargepairs-by-type') or - (argv[i].lower() == '-charge-pairs-by-type')): - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_chargebybond = argv[i + 1] - del(argv[i:i + 2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error(' + g_program_name + '):\n' - 'Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"' + arg + '\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' ' + - (' '.join(problem_args)) + '\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - #bond_types = [] - fatoms = open(fname_atoms, 'r') - lines_bonds = [] - lines_bond_list = [] - fbonds = fbond_list = None - try: - if fname_bonds != None: - fbonds = open(fname_bonds, 'r') - lines_bonds = fbonds.readlines() - fbonds.close() - except IOError: - pass - try: - if fname_bond_list != None: - fbond_list = open(fname_bond_list, 'r') - lines_bond_list = fbond_list.readlines() - fbond_list.close() - except IOError: - pass - if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)): - sys.stderr.write('Error(' + g_program_name + '): No bonds defined for this system\n' - ' (This error may be a bug in moltemplate.)\n') - fchargebybond = open(fname_chargebybond, 'r') - lines_atoms = fatoms.readlines() - - lines_chargebybond = fchargebybond.readlines() - fatoms.close() - fchargebybond.close() - chargebyatomid = defaultdict(float) - - LookupChargePairs(chargebyatomid, - lines_atoms, - lines_bonds, - lines_bond_list, - lines_chargebybond, - atom_style, - section_name) - - for atomid, charge in chargebyatomid.items(): - sys.stdout.write(' set atom ' + str(atomid) + - ' charge ' + str(charge) + '\n') - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - - -if __name__ == "__main__": - main() - diff --git a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py b/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py deleted file mode 100644 index 984dc6415d..0000000000 --- a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py +++ /dev/null @@ -1,488 +0,0 @@ -#! /usr/bin/env python -# -# The purpose of this script is to create a moltemplate lt file for the oplsaa. -# forcefield. This will assist researchers in building complex simulations using -# this OPLS-UA and the OPLS-AA forcefields. - -__author__="Jason Lambert" -# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu, and Andrew Jewett) -__version__="0.21" - - - -import sys -import os -from operator import itemgetter - -g_program_name = __file__.split('/')[-1] - -# First make a copy of the \"oplsaa.prm\" file -# (which can be downloaded from the TINKER web site). -# The lines in this file beginning with the word \"atoms\" should -# define the atoms which you plan to put in your simulation. All other -# lines beginning with the word \"atoms\" should be deleted. -# (Leave the other sections of this file alone.) -#""") - - -if sys.version > '3': - import io -else: - import cStringIO - -try: - if sys.version < '2.7': - raise Exception('Error: Using python '+sys.version+'\n'+ - ' Alas, your version of python is too old.\n' - ' You must upgrade to a newer version of python (2.7 or later).') -except Exception as err: - sys.stderr.write('\n\n'+str(err)+'\n') - sys.exit(-1) - - - -#input data from file containing oplsaa force field parameters. -try: - f=open(sys.argv[1],"r") -except: - sys.stderr.write("Error: \n" - " You need to specify a file name as an input argument:\n" - " python oplsaa_moltemplate.py \n" - " (or the file name is specified incorrectly)\n") - sys.exit() - - -sys.stderr.write(g_program_name+", version "+__version__+"\n" - "Reading parameter file...\n") - - -#output lt file -g=open("oplsaa.lt","w") - - - -lines = f.readlines() - - - -# Ignore/Comment out lines before the "## Atom Type Definitions ##" section. - -for i in range(0, len(lines)): - if (lines[i].find("## Atom Type Definitions ##") != -1): - break - else: - lines[i] = '# ' + lines[i] - - -# As of late 2014, there appear to be 906 atom types, but we don't assume this. -# First try to infer out how many atom types there were in the original -# oplsaa.prm file, or at least find an upper bound on the atom-type numbers. -# (Keep track of the maximum value of the first column in the "atom" section.) -max_atomType = 0 -num_atomTypes = 0 -for line in lines: - # skip over text after a # comment character - ic = line.find('#') - if ic != -1: - line = (line[:ic]).strip() - else: - line = line.strip() - # now look for lines beginning with the word "atom" - tokens = line.split() - if ((len(tokens)>2) and (tokens[0] == "atom")): - num_atomTypes += 1 - if (int(tokens[1]) > max_atomType): - max_atomType = int(tokens[1]) - -if num_atomTypes > 25: - sys.stderr.write("\n" - "(Note: If your computer freezes while running "+g_program_name+",\n" - " it could be because you forgot to edit the .prm file.\n" - " The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n" - " types. If you run "+g_program_name+" on this file, it may freeze or\n" - " crash. Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n" - " relevant to your problem. To do that, delete the lines from the .prm\n" - " file beginning with \"atom\" which you do not need.)\n\n") - -#temporary storage file -atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key -#atom=[[10000,10000] for i in range(906)] <- don't assume there are 906 atoms -atom=[[-10000,-10000] for i in range(0,max_atomType+1)] -#charge_by_type={} # lookup charge by atom type -#vdw_by_type={} # lookup epsilon & sigma paramters by atom type -charge_by_type=[0.0 for i in range(0,max_atomType+1)] # lookup charge by atom -vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma - - - -#atom is declared this way so for sorting purposes. -#atom contains the following data upon allocation -#atom[][0]=atom_id( Important for partial charges and non_bonded interactions) -#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers) -#atom[][2]=atom_mass -#atom[][3]=partial charge -#atom[][4]=non_bonding sigma -#atom[][5]=non_bonding epsilon -#atom[][6]=atom comment -bond=[] -#bond contains the following data -#bond[0]=atom 1 ffid -#bond[1]=atom 2 ffid -#bond[2]=bond spring constant(OPLS-aa compatible) -#bond[3]=equilibrium bond distance(Angstrom) -angle=[] -#angle contains the following data -#angle[0]=atom 1 ffid -#angle[1]=atom 2 ffid -#angle[2]=atom 3 ffid -#angle[3]=spring constant -#angle[4]=equilibrium angle (degrees) -dihedral=[] -#dihedral contains the following data -#dihedral[0]=atom 1 ffid -#dihedral[1]=atom 2 ffid -#dihedral[2]=atom 3 ffid -#dihedral[3]=atom 4 ffid -#dihedral[4]=v1 -#dihedral[5]=v2 -#dihedral[6]=v3 -#dihedral[7]=v4 -improper=[] -#improper[0]=atom 1 ffid -#improper[1]=atom 2 ffid(central atom) -#improper[2]=atom 3 ffid -#improper[3]=atom 4 ffid -#improper[4]=spring coefficient -#improper[5]=equilibrium angle - - -#This section gets all the parameters from the force field file -for line in lines: - - # skip over text after a # comment character - ic = line.find('#') - if ic != -1: - line = (line[:ic]).strip() - else: - line = line.strip() - - if line.find("atom") == 0: - line=line.split() - atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]), - 0.0,0.0,0.0," ".join(line[3:-2])] - elif line.find("vdw") == 0: - line=line.split() - #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])]) - if (int(line[1]) <= max_atomType): - vdw_by_type[int(line[1])] = (float(line[2]),float(line[3])) - elif line.find("bond") == 0: - line=line.split() - bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])]) - elif line.find("angle") == 0: - line=line.split() - angle.append([int(line[1]),int(line[2]),int(line[3]), - float(line[4]),float(line[5])]) - elif line.find("torsion") == 0: - line=line.split() - dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]), - float(line[5]),float(line[8]), float(line[11]), 0.0]) - elif line.find("charge") == 0: - line=line.split() - #charge_temp.append([int(line[1]),float(line[2])]) - if (int(line[1]) <= max_atomType): - charge_by_type[int(line[1])] = float(line[2]) - elif line.find("imptors") == 0: - line=line.split() - improper.append([int(line[1]), int(line[2]), - int(line[3]), int(line[4]), float(line[5]), float(line[6])]) - - -#if len(atom) > 600: -# sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n" -# " (You were supposed to edit out the atoms you don't need.\n" -# " Not doing this may crash your computer.)\n" -# "\n" -# " Proceed? (Y/N): ") -# reply = sys.stdin.readline() -# if find(reply.strip().lower(), 'y') != 0: -# exit(0) - - - -#adding the charge and Lennard Jones parameters to -#to each atom type. -#----------------------------------------------# - -system_is_charged = False - -for i in range(0,len(atom)): - atom_type_num = atom[i][0] - #q = charge_by_type.get(atomTypeNum) - #if q: - # atom[i][3] = q - if atom_type_num != -10000: - q = charge_by_type[atom_type_num] - atom[i][3] = q - if q != 0.0: - # the system has some charged atoms - system_is_charged = True - -for i in range(0,len(atom)): - atom_type_num = atom[i][0] - #vdw_params = vdw_by_type.get(atomTypeNum) - #if vdw_params: - # atom[i][4] = vdw_params[0] - # atom[i][5] = vdw_params[1] - if atom_type_num != -10000: - vdw_params = vdw_by_type[atom_type_num] - atom[i][4] = vdw_params[0] - atom[i][5] = vdw_params[1] - -del(charge_by_type) -del(vdw_by_type) - - - -if system_is_charged: - pair_style = "lj/cut/coul/long" - pair_style_params = "10.0 10.0" - kspace_style = " kspace_style pppm 0.0001\n" -else: - pair_style = "lj/cut" - pair_style_params = "10.0" - kspace_style = "" - -pair_style_command = " pair_style hybrid "+pair_style+" "+pair_style_params+"\n" - - - -#----------------------------------------------------------# -#begin writing content to lt file -g.write("# NOTE: This file was created automatically using:\n" - "# "+g_program_name+" \""+sys.argv[1]+"\"\n\n\n") - -g.write("OPLSAA {\n\n" ) - -#write out the atom masses -#----------------------------------------------------------# -g.write(" write_once(\"Data Masses\"){\n")#checked with gaff -for i,x in enumerate(atom): - if x[0] != -10000: - g.write(" @atom:{} {} #{} partial charge={}\n".format( - x[0],x[2],x[6],x[3])) -g.write(" } #(end of atom masses)\n\n") -#----------------------------------------------------------# - - -#write out the pair coefficients -#----------------------------------------------------------# -g.write(" write_once(\"In Settings\"){\n")#checked with gaff -for i,x in enumerate(atom): - if x[0] != -10000: - fmt = " pair_coeff @atom:{0} @atom:{0} "+pair_style+" {1} {2}\n" - g.write(fmt.format(x[0],x[5],x[4])) -g.write(" } #(end of pair coeffs)\n\n") - -g.write(" write_once(\"In Charges\"){\n")#checked with gaff -for i,x in enumerate(atom): - if x[0] != -10000: - g.write(" set type @atom:{0} charge {1}\n".format(x[0],x[3])) -g.write(" } #(end of atom charges)\n\n") - -#-----------------------------------------------------------# - -# This part of the code creates a lookup dictionary -# that allows you to find every type of atom by its -# force field id. force field id is the id number -# relevant to bonds, angles, dihedrals, and impropers. -# This greatly increases the speed of angle, bond, dihedral -# and improper assignment. -#------------------------------------------------------------# -atom=sorted(atom,key=itemgetter(1)) -atom_ffid=0 -for x in atom: - if x[1]==atom_ffid: - atom_lookup[x[1]].append(x[0]) - elif x[1]>atom_ffid: - atom_lookup[x[1]]=[x[0]] - atom_ffid=x[1] -atom_lookup[0]=["*"] - -#-------------------------------------------------------------# -#writing out the bond coefficients and bond parameters# -#-------------------------------------------------------------# - -# First check if the atoms in system can potentially form bonds -might_have_bonds = False -for x in bond: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - might_have_bonds = True - -if might_have_bonds: - h=open("temp.txt","w+") - g.write(" write_once(\"In Settings\") {\n") - index1=0 - for x in bond: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - #g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3])) - # Miguel Gonzales corrected this line to: - g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3])) - h.write(" @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z)) - g.write(" } #(end of bond_coeffs)\n\n") - h.seek(0,0) - g.write(" write_once(\"Data Bonds By Type\") {\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of bonds by type)\n\n") - del(bond) - h.close() - - -#-----------------------------------------------------------# -#writing out angle coefficients and angles by type.---------# -#-----------------------------------------------------------# - -# First check if the atoms in system can potentially form angle interactions -might_have_angles = False -for x in angle: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - might_have_angles = True - -if might_have_angles: - h=open("temp.txt","w+") - g.write(" write_once(\"Data Angles By Type\"){\n") - for x in angle: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - #print(y,z,u,x) - #h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4])) - # Miguel Gonzales corrected this line: - h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4])) - g.write(" @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u)) - - g.write(" } #(end of angles by type)\n\n") - h.seek(0,0) - g.write(" write_once(\"In Settings\" ){\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of angle_coeffs)\n\n") - del(angle) - h.close() - -#----------------------------------------------------------# -#writing dihedrals by type and dihedral coefficients-------# -#----------------------------------------------------------# - -# First check if the atoms in system can potentially form dihedral interactions -might_have_dihedrals = False -for x in dihedral: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - might_have_dihedrals = True - -if might_have_dihedrals: - h=open("temp.txt","w+") - g.write(" write_once(\"Data Dihedrals By Type\") {\n") - #print(atom_lookup) - for x in dihedral: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - if x[0]!=0 and x[3]!=0: - g.write(" @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - h.write(" dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(y,z,u,v,x[4],x[5],x[6],x[7])) - elif x[0]==0 and x[3]!=0: - g.write(" @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format( - y,z,u,v)) - h.write(" dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(z,u,v,x[4],x[5],x[6],x[7])) - elif x[0]==0 and x[3]==0: - g.write(" @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - #h.write(" dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) - h.write(" dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) - - del(dihedral) - g.write(" } #(end of Dihedrals by type)\n\n") - h.seek(0,0) - g.write(" write_once(\"In Settings\") {\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of dihedral_coeffs)\n\n") - h.close() - -#-----------------------------------------------------------------------# -#----writing out improper coefficients and impropers by type------------# -#-----------------------------------------------------------------------# - -# First check if the atoms in system can potentially form improper interactions -might_have_impropers = False -for x in improper: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - might_have_impropers = True - -if might_have_impropers: - h=open("temp.txt","w+") - g.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") - for x in improper: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - # Notation: let I,J,K,L denote the atom types ("biotypes") - # listed in the order they appear in the "oplsaa.prm" file. - # (I think J and L are represented by "u" and "v" in the code here.) - # It looks like the "oplsaa.prm" file distributed with tinker - # treats the third atom ("K") as the central atom. - # After checking the code, it appears that the improper angle is - # calculated as the angle between the I,J,K and the J,K,L planes - if x[0]==0 and x[1]==0 and x[3]==0: - g.write(" @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - h.write(" improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) - else: - g.write(" @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - h.write(" improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) - - - g.write(" } #(end of impropers by type)\n\n") - h.seek(0,0) - g.write(" write_once(\"In Settings\") {\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of improp_coeffs)\n\n") - h.close() - -#-----------------------------------------------------------------------# - -#This section writes out the input parameters required for an opls-aa simulation -# lammps. - - -g.write(" write_once(\"In Init\") {\n") -g.write(" units real\n") -g.write(" atom_style full\n") -g.write(" bond_style hybrid harmonic\n") -g.write(" angle_style hybrid harmonic\n") -g.write(" dihedral_style hybrid opls\n") -g.write(" improper_style hybrid harmonic\n") -g.write(pair_style_command) -g.write(" pair_modify mix geometric\n") -g.write(" special_bonds lj/coul 0.0 0.0 0.5\n") -g.write(kspace_style) -g.write(" } #end of init parameters\n\n") -g.write("} # OPLSAA\n") -f.close() -g.close() -os.remove("temp.txt") - - -sys.stderr.write("...finished.\n") diff --git a/tools/moltemplate/moltemplate/dump2data.py b/tools/moltemplate/moltemplate/dump2data.py deleted file mode 100755 index 249e6c9b2e..0000000000 --- a/tools/moltemplate/moltemplate/dump2data.py +++ /dev/null @@ -1,1311 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -""" -dump2data.py - -Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin) -and construct a new DATA file (to the stdout). -A reference DATA file is needed (argument). - - basic usage -./dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extract last frame, uses "full" atom_style.) - - options: -./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data - -""" - -# Authors: Andrew Jewett -# License: New BSD License -# Copyright (c) 2014 -# All rights reserved. - -g_program_name = 'dump2data.py' -g_date_str = '2017-9-12' -g_version_str = '0.54.1' - -import sys -from collections import defaultdict -from operator import itemgetter, attrgetter - - -class InputError(Exception): - - def __init__(self, err_msg): - self.err_msg = err_msg - - def __str__(self): - return self.err_msg - - -def ErrorLeader(infile, lineno): - return '\"' + infile + '\", line ' + str(lineno) + ': ' - - -class MiscSettings(object): - - def __init__(self): - self.tstart = None - self.tstop = None - self.timestep_str = '' - self.last_frame = False - self.center_frame = False - self.output_format = 'data' - self.input_format = 'dump' - self.multi = True - self.skip_interval = 1 - self.scale = None - - -class AtomStyleSettings(object): - - def __init__(self): - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Atoms" section of a LAMMPS data file: - self.column_names = [] # <--A list of column names (optional) - # <--A triplet of integers indicating which columns store coordinate data - self.i_coords = [] - # self.ii_coords= [] #<--A list of triplets of column indexes storing - # coordinate data - self.ii_vects = [] # <--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid = None # <--An integer indicating which column has the atomid - self.i_atomtype = None # <--An integer indicating which column has the atomtype - self.i_molid = None # <--An integer indicating which column has the molid, if applicable - - -class DataSettings(AtomStyleSettings): - - def __init__(self): - AtomStyleSettings.__init__(self) - self.contents = '' - self.file_name = '' - - -# Atom Styles in LAMMPS as of 2011-7-29 -g_style_map = {'angle': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], - 'atomic': ['atom-ID', 'atom-type', 'x', 'y', 'z'], - 'body': ['atom-ID', 'atom-type', 'bodyflag', 'mass', 'x', 'y', 'z'], - 'bond': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], - 'charge': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z'], - 'dipole': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z', 'mux', 'muy', 'muz'], - 'dpd': ['atom-ID', 'atom-type', 'theta', 'x', 'y', 'z'], - 'electron': ['atom-ID', 'atom-type', 'q', 'spin', 'eradius', 'x', 'y', 'z'], - 'ellipsoid': ['atom-ID', 'atom-type', 'x', 'y', 'z', 'quatw', 'quati', 'quatj', 'quatk'], - 'full': ['atom-ID', 'molecule-ID', 'atom-type', 'q', 'x', 'y', 'z'], - 'line': ['atom-ID', 'molecule-ID', 'atom-type', 'lineflag', 'density', 'x', 'y', 'z'], - 'meso': ['atom-ID', 'atom-type', 'rho', 'e', 'cv', 'x', 'y', 'z'], - 'molecular': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], - 'peri': ['atom-ID', 'atom-type', 'volume', 'density', 'x', 'y', 'z'], - 'smd': ['atom-ID', 'atom-type', 'molecule-ID' 'volume', 'mass', 'kernel-radius', 'contact-radius', 'x', 'y', 'z'], - 'sphere': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z'], - 'template': ['atom-ID', 'molecule-ID', 'template-index', 'template-atom', 'atom-type', 'x', 'y', 'z'], - 'tri': ['atom-ID', 'molecule-ID', 'atom-type', 'triangleflag', 'density', 'x', 'y', 'z'], - 'wavepacket': ['atom-ID', 'atom-type', 'charge', 'spin', 'eradius', 'etag', 'cs_re', 'cs_im', 'x', 'y', 'z'], - 'hybrid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], - # The following styles were removed from LAMMPS as of 2012-3 - 'colloid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], - 'granular': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z']} - - -def AtomStyle2ColNames(atom_style_string): - - atom_style_string = atom_style_string.strip() - if len(atom_style_string) == 0: - raise InputError('Error(dump2data): Invalid atom_style\n' - ' (The atom_style command was followed by an empty string.)\n') - atom_style_args = atom_style_string.split() - atom_style = atom_style_args[0] - - hybrid_args = atom_style_args[1:] - - if (atom_style not in g_style_map): - if (len(atom_style_args) >= 2): - # If the atom_style_string includes at least 2 words, then we - # interpret this as a list of the individual column names - return atom_style_args - else: - raise InputError( - 'Error(dump2data): Unrecognized atom_style: \"' + atom_style + '\"\n') - - if (atom_style != 'hybrid'): - return g_style_map[atom_style] - else: - column_names = ['atom-ID', 'atom-type', 'x', 'y', 'z'] - if (len(hybrid_args) == 0): - raise InputError( - 'Error(dump2data): atom_style hybrid must be followed by a sub_style.\n') - for sub_style in hybrid_args: - if (sub_style not in g_style_map): - raise InputError( - 'Error(dump2data): Unrecognized atom_style: \"' + sub_style + '\"\n') - for cname in g_style_map[sub_style]: - if cname not in column_names: - column_names.append(cname) - - return column_names - - -def ColNames2AidAtypeMolid(column_names): - # Because of the diversity of ways that these - # numbers are referred to in the LAMMPS documentation, - # we have to be flexible and allow the user to refer - # to these quantities in a variety of ways. - # Hopefully this covers everything: - - i_atomid = None - if 'atom-ID' in column_names: - i_atomid = column_names.index('atom-ID') - elif 'atom−ID' in column_names: # (− is the character used in the manual) - i_atomid = column_names.index('atom−ID') - elif 'atomID' in column_names: - i_atomid = column_names.index('atomID') - elif 'atomid' in column_names: - i_atomid = column_names.index('atomid') - elif 'id' in column_names: - i_atomid = column_names.index('id') - elif 'atom' in column_names: - i_atomid = column_names.index('atom') - elif '$atom' in column_names: - i_atomid = column_names.index('$atom') - else: - raise InputError( - 'Error(dump2data): List of column names lacks an \"atom-ID\"\n') - - i_atomtype = None - if 'atom-type' in column_names: - i_atomtype = column_names.index('atom-type') - elif 'atom−type' in column_names: # (− hyphen character used in manual) - i_atomtype = column_names.index('atom−type') - elif 'atomtype' in column_names: - i_atomtype = column_names.index('atomtype') - elif 'type' in column_names: - i_atomtype = column_names.index('type') - elif '@atom' in column_names: - i_atomtype = column_names.index('@atom') - else: - raise InputError( - 'Error(dump2data): List of column names lacks an \"atom-type\"\n') - - i_molid = None - if 'molecule-ID' in column_names: - i_molid = column_names.index('molecule-ID') - elif 'molecule−ID' in column_names: # (− hyphen character used in manual) - i_molid = column_names.index('molecule−ID') - elif 'moleculeID' in column_names: - i_molid = column_names.index('moleculeID') - elif 'moleculeid' in column_names: - i_molid = column_names.index('moleculeid') - elif 'molecule' in column_names: - i_molid = column_names.index('molecule') - elif 'molID' in column_names: - i_molid = column_names.index('molID') - elif 'molid' in column_names: - i_molid = column_names.index('molid') - elif 'mol' in column_names: - i_molid = column_names.index('mol') - elif '$mol' in column_names: - i_molid = column_names.index('$mol') - else: - pass # some atom_types do not have a valid molecule-ID - - return i_atomid, i_atomtype, i_molid - - -def ColNames2Coords(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rigid-body - (affine: rotation + translation) transformations? - This function outputs a list of lists of triplets of integers. - - """ - i_x = None - i_y = None - i_z = None - if 'x' in column_names: - i_x = column_names.index('x') - if 'y' in column_names: - i_y = column_names.index('y') - if 'z' in column_names: - i_z = column_names.index('z') - if (((i_x != None) != (i_y != None)) or - ((i_y != None) != (i_z != None)) or - ((i_z != None) != (i_x != None))): - raise InputError( - 'Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n') - return [[i_x, i_y, i_z]] - - -def ColNames2Vects(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rotations? - Some coordinates like dipole moments and - ellipsoid orientations should only be rotated - (not translated). - This function outputs a list of lists of triplets of integers. - - """ - vects = [] - i_mux = None - i_muy = None - i_muz = None - if 'mux' in column_names: - i_mux = column_names.index('mux') - if 'muy' in column_names: - i_muy = column_names.index('muy') - if 'muz' in column_names: - i_muz = column_names.index('muz') - if (((i_mux != None) != (i_muy != None)) or - ((i_muy != None) != (i_muz != None)) or - ((i_muz != None) != (i_mux != None))): - raise InputError( - 'Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n') - if i_mux != None: - vects.append([i_mux, i_muy, i_muz]) - i_quati = None - i_quatj = None - i_quatk = None - if 'quati' in column_names: - i_quati = column_names.index('quati') - if 'quatj' in column_names: - i_quatj = column_names.index('quatj') - if 'quatk' in column_names: - i_quatk = column_names.index('quatk') - if (((i_quati != None) != (i_quatj != None)) or - ((i_quatj != None) != (i_quatk != None)) or - ((i_quatk != None) != (i_quati != None))): - raise InputError( - 'Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n') - if i_quati != None: - vects.append([i_quati, i_quatj, i_quatk]) - return vects - - -def ParseArgs(argv, - misc_settings, - data_settings, - warning_strings=None): - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by this program. - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - in_init = [] - if i + 1 >= len(argv): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - data_settings.column_names = AtomStyle2ColNames(argv[i + 1]) - sys.stderr.write(' \"Atoms\" column format:\n') - sys.stderr.write( - ' ' + (' '.join(data_settings.column_names)) + '\n') - - # ColNames2Coords() and ColNames2Vects() generate lists of - # triplets of integers, storing the column numbers containing - # x, y, and z coordinate values, and vx,vy,vz direction vectors. - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - - # Now figure out which columns correspond to atomid, atomtype, - # molid - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid( - data_settings.column_names) - del(argv[i:i + 2]) - - elif (argv[i].lower() == '-icoord'): - if i + 1 >= len(argv): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - #ii_coords = [] - # for i in range(0, len(ilist)/3): - # cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] - # ii_coords.append(cols) - # if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)): - # raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ilist - if (len(i_coords) != 3): - raise InputError('Error(dump2data): Argument \"' + - argv[i] + '\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ii_coords[0] - - del(argv[i:i + 2]) - - elif (argv[i].lower() == '-ivect'): - if i + 1 >= len(argv): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - data_settings.ii_vects = [] - for i in range(0, len(ilist) / 3): - cols = [ilist[3 * i] + 1, ilist[3 * i + 1] + - 1, ilist[3 * i + 2] + 1] - setting.ii_vects.append(cols) - # This should override any earlier settings as a result of the - # -atomstyle argument. So you can specify a custom list of column - # names using -atomstyle "list of column names", and then afterwards - # specify which of these columns correspond to direction vectors - # using the "-ivect" command line argument later on. - # This way, in theory you should be able to read columns from - # new custom atom-styles that have not been invented yet. - # (Although I haven't tested this.) - - del(argv[i:i + 2]) - # i_atomid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - # i_atomtype is not really needed for this program, but I load it - # anyway - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - # i_molid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - del(argv[i:i + 2]) - # Which frame do we want? - elif (argv[i].lower() == '-t'): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n' - ' the frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' whose coordinates you wish to extract.\n') - misc_settings.timestep_str = argv[i + 1] - del(argv[i:i + 2]) - misc_settings.multi = False - misc_settings.last_frame = False - - elif (argv[i].lower() == '-tstart'): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' (after which) you wish to extract coordinates.\n') - misc_settings.tstart = float(argv[i + 1]) - del(argv[i:i + 2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-tstop'): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an number indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' Frames after this timestep will be ignored.\n') - misc_settings.tstop = float(argv[i + 1]) - del(argv[i:i + 2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-center'): - misc_settings.center_frame = True - del(argv[i:i + 1]) - - elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')): - misc_settings.output_format = 'raw' - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-rawin'): - misc_settings.input_format = 'raw' - misc_settings.multi = False - del(argv[i:i + 1]) - - elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')): - misc_settings.output_format = 'xyz' - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-xyzin'): - misc_settings.input_format = 'xyz' - misc_settings.multi = False - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-multi'): - misc_settings.multi = True - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-last'): - misc_settings.last_frame = True - misc_settings.multi = False - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-interval'): - misc_settings.skip_interval = int(argv[i + 1]) - del(argv[i:i + 2]) - - elif (argv[i].lower() == '-scale'): - misc_settings.scale = float(argv[i + 1]) - del(argv[i:i + 2]) - - elif ((argv[i][0] == '-') and (__name__ == "__main__")): - raise InputError( - 'Error(dump2data): Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - usage_examples = \ - """ Typical usage: -dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extracts last frame, uses "full" atom_style.) - Additional options: -dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data -""" - - # if __name__ == "__main__": - - if (len(argv) > 2): - # if there are more than 2 remaining arguments, - # AND - # no other function will process the remaining argument list - # (ie. if __name__ == "__main__") - # THEN - raise InputError(' ----\n' - 'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n' - ' \"' + (' '.join(argv)) + '\"\n' - ' ----\n' - + usage_examples) - elif (len(argv) < 2): - if misc_settings.output_format == 'data': - raise InputError(' ----\n' - 'ERROR(dump2data): Problem with argument list:\n' - ' Expected a LAMMPS .data file as an argument.\n' - ' ----\n' - + usage_examples) - else: - in_data_file = open(argv[1], 'r') - data_settings.file_name = argv[1] - data_settings.contents = in_data_file.readlines() - in_data_file.close() - - # end of if-then statement for "if __name__ == "__main__"" - - if len(data_settings.i_coords) == 0: - if warning_strings != None: - warning_strings.append( - 'WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")') - warn_atom_style_unspecified = True - # The default atom_style is "full" - data_settings.column_names = AtomStyle2ColNames('full') - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid( - data_settings.column_names) - - # sys.stderr.write('########################################################\n' - # '## WARNING: atom_style unspecified ##\n' - # '## --> \"Atoms\" column data has an unknown format. ##\n' - # '## Assuming atom_style = \"full\" ##\n' - # '########################################################\n' - # '## To specify the \"Atoms\" column format you can: ##\n' - # '## 1) Use the -atom_style \"STYLE\" argument ##\n' - # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - # '## atom_style, including hybrid styles.(Standard ##\n' - # '## atom styles defined in 2011 are supported.) ##\n' - # '## 2) Use the -atom_style \"COL_LIST\" argument ##\n' - # '## where \"COL_LIST" is a quoted list of strings ##\n' - # '## indicating the name of each column. ##\n' - # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - # '## and \"quati\",\"quatj\",\"quatk\" are ##\n' - # '## interpreted as direction vectors. ##\n' - # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - # '## where \"cx cy cz\" is a list of integers ##\n' - # '## indicating the column numbers for the x,y,z ##\n' - # '## coordinates of each atom. ##\n' - # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - # '## where \"cmux cmuy cmuz...\" is a list of ##\n' - # '## integers indicating the column numbers for ##\n' - # '## the vector that determines the direction of a ##\n' - # '## dipole or ellipsoid (ie. a rotateable vector).##\n' - # '## (More than one triplet can be specified. The ##\n' - # '## number of entries must be divisible by 3.) ##\n' - # '## 5) Include a ##\n' - # '## write(\"in_init.txt\"){atom_style ...} ##\n' - # '## statement in your .ttree file. ##\n' - # '########################################################\n') - - -def GetIntAtomID(pair): - return int(pair[0]) - - -def WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - dump_column_names, - natoms, - coords, - coords_ixiyiz, - vects, - velocities, - atomtypes, - molids, - xlo_str, xhi_str, - ylo_str, yhi_str, - zlo_str, zhi_str, - xy_str, xz_str, yz_str): - """ - Open a data file. Read the LAMMPS DATA file line by line. - When the line contains information which is also in the dump file, - replace that information with information from the dump file. - (Information from a dump file is stored in the arguments to this function.) - The resulting file also has LAMMPS DATA format. - - """ - - section = '' - firstline = True - for line in data_settings.contents: - ic = line.find('#') - if ic != -1: - line = line[:ic] - line = line.strip() - - if firstline: # Construct a new descriptive header line: - if descr_str != None: - line = descr_str - firstline = False - - if (len(line) > 0): - # The initial section (section='') is assumed to be - # the "LAMMPS Description" section. This is where the - # box boundaries are specified. - if section == '': - tokens = line.split() - if ((len(tokens) >= 2) and - ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and - ((xlo_str != None) and (xhi_str != None))): - tokens[0] = xlo_str - tokens[1] = xhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and - ((ylo_str != None) and (yhi_str != None))): - tokens[0] = ylo_str - tokens[1] = yhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and - ((zlo_str != None) and (zhi_str != None))): - tokens[0] = zlo_str - tokens[1] = zhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 3) and - ((tokens[-3] == 'xy') and - (tokens[-2] == 'xz') and - (tokens[-1] == 'yz')) and - ((xy_str != None) and - (xz_str != None) and - (yz_str != None))): - tokens[0] = xy_str - tokens[1] = xz_str - tokens[2] = yz_str - line = ' '.join(tokens) - if (line in set(['Masses', 'Velocities', 'Atoms', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - 'Bonds', 'Angles', 'Dihedrals', 'Impropers'])): - section = line - else: - if (section == 'Atoms'): - tokens = line.split() - atomid = tokens[0] - - # update the atomtype and molID - # (which may change during the simulation) - if atomtypes: - tokens[data_settings.i_atomtype] = atomtypes[atomid] - if molids and data_settings.i_molid: - tokens[data_settings.i_molid] = molids[atomid] - - if atomid in coords: - # Loop over all of the vector degrees of - # freedom of the particle, excluding coords - # (for example: mu_x, mu_y, mu_z, - # or quat_i, quat_j, quat_k) - # In principle, depending on the atom_style, - # there could be multiple vectors per atom. - for I in range(0, len(data_settings.ii_vects)): - i_vx = data_settings.ii_vects[I][0] - i_vy = data_settings.ii_vects[I][1] - i_vz = data_settings.ii_vects[I][2] - if atomid in vects: - vxvyvz = vects[atomid][I] - assert((type(vxvyvz) is tuple) and - (len(vxvyvz) == 3)) - if ((i_vx >= len(tokens)) or - (i_vy >= len(tokens)) or - (i_vz >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - - # Replace the vector components with numbers - # from the dump file - tokens[i_vx] = vxvyvz[0] - tokens[i_vy] = vxvyvz[1] - tokens[i_vz] = vxvyvz[2] - - else: - if (dump_column_names and - (data_settings.column_names[ - i_vx] not in dump_column_names)): - raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"' + data_settings.column_names[i_vx] + '\"\n' - ' However there are no columns with this name in your DUMP file\n' - ' (or the column was not in the expected place).\n' - ' Hence, the atom styles in the dump and data files do not match.') - - # Now loop over the coordinates of each atom. - # for I in range(0,len(data_settings.ii_coords)): - # xyz = coords[atomid][I] - # THIS LOOP IS SILLY. - # EACH ATOM ONLY HAS ONE SET OF X,Y,Z - # COORDINATES. COMMENTING OUT THIS LOOP: - # i_x = data_settings.ii_coords[I][0] - # i_y = data_settings.ii_coords[I][1] - # i_z = data_settings.ii_coords[I][2] - # USING THIS INSTEAD: - - xyz = coords[atomid] - i_x = data_settings.i_coords[0] - i_y = data_settings.i_coords[1] - i_z = data_settings.i_coords[2] - if ((i_x >= len(tokens)) or - (i_y >= len(tokens)) or - (i_z >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[i_x] = str(xyz[0]) - tokens[i_y] = str(xyz[1]) - tokens[i_z] = str(xyz[2]) - - # Are there there any integer coords - # (ix, iy, iz) in the dump file? - if coords_ixiyiz[atomid]: - assert(len(coords_ixiyiz[atomid]) == 3) - # Integer coords stored in the DATA file too? - if len(tokens) == (len(data_settings.column_names) + 3): - # Then replace the last 3 columns of the - # line in the data file with: ix iy iz - tokens[-3] = coords_ixiyiz[atomid][0] - tokens[-2] = coords_ixiyiz[atomid][1] - tokens[-1] = coords_ixiyiz[atomid][2] - else: - if (not misc_settings.center_frame): - # Append them to the end of the line: - tokens.append(coords_ixiyiz[atomid][0]) - tokens.append(coords_ixiyiz[atomid][1]) - tokens.append(coords_ixiyiz[atomid][2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - elif (section == 'Velocities'): - tokens = line.split() - atomid = tokens[0] - if atomid in velocities: - - vxvyvz = velocities[atomid] - if len(tokens) < 4: - raise InputError( - 'Error(dump2data): Not enough columns in the \"Velocities\" file.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[1] = str(vxvyvz[0]) - tokens[2] = str(vxvyvz[1]) - tokens[3] = str(vxvyvz[2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - out_file.write(line + '\n') - - return - - -def main(): - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + ' ') - # if sys.version < '3': - # sys.stderr.write(' (python version < 3)\n') - # else: - sys.stderr.write('\n') - - try: - data_settings = DataSettings() - misc_settings = MiscSettings() - warning_strings = [] - ParseArgs(sys.argv, - misc_settings, - data_settings, - warning_strings) - - # Open the lammps dump file (trajectory file) - # Skip to the line containing the correct frame/timestep. - # (this is the last frame by default). - # Read the "BOX BOUNDS" and the "ATOMS" sections. - # Store the x,y,z coordinates in the "coords" associative array - # (indexed by atom id, which could be non-numeric in general). - - section = '' - - #coords = defaultdict(list) - #coords_ixiyiz = defaultdict(list) - #vects = defaultdict(list) - #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None - #xy_str = xz_str = yz_str = None - #natoms = -1 - #timestep_str = '' - - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_atomtypes = defaultdict(list) - frame_molid = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - frame_natoms = -1 - frame_timestep_str = '' - i_atomid = i_atomtype = i_molid = -1 - i_x = i_y = i_z = i_xu = i_yu = i_zu = -1 - i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1 - - dump_column_names = [] - - #num_frames_in = -1 - num_frames_out = 0 - finished_reading_frame = False - read_last_frame = False - - #in_coord_file = open('tmp_atom_coords.dat','r') - in_coord_file = sys.stdin - - while True: - - line = in_coord_file.readline() - if line == '': # if EOF - if len(frame_coords) > 0: - finished_reading_frame = True - read_last_frame = True - - line = line.strip() - if (line.find('ITEM:') == 0): - section = line - if (section.find('ITEM: ATOMS ') == 0): - dump_column_names = line[12:].split() - i_atomid, i_atomtype, i_molid = \ - ColNames2AidAtypeMolid(dump_column_names) - #ii_coords = ColNames2Coords(dump_column_names) - - x_already_unwrapped = False - y_already_unwrapped = False - z_already_unwrapped = False - - if 'x' in dump_column_names: - i_x = dump_column_names.index('x') - elif 'xu' in dump_column_names: - i_xu = dump_column_names.index('xu') - x_already_unwrapped = True - elif 'xs' in dump_column_names: - i_xs = dump_column_names.index('xs') - elif 'xsu' in dump_column_names: - i_xsu = dump_column_names.index('xsu') - x_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n' + - ' (excerpt below)\n' + line) - - if 'y' in dump_column_names: - i_y = dump_column_names.index('y') - elif 'yu' in dump_column_names: - i_yu = dump_column_names.index('yu') - y_already_unwrapped = True - elif 'ys' in dump_column_names: - i_ys = dump_column_names.index('ys') - elif 'ysu' in dump_column_names: - i_ysu = dump_column_names.index('ysu') - y_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n' + - ' (excerpt below)\n' + line) - - if 'z' in dump_column_names: - i_z = dump_column_names.index('z') - elif 'zu' in dump_column_names: - i_zu = dump_column_names.index('zu') - z_already_unwrapped = True - elif 'zs' in dump_column_names: - i_zs = dump_column_names.index('zs') - elif 'zsu' in dump_column_names: - i_zsu = dump_column_names.index('zsu') - z_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n' + - ' (excerpt below)\n' + line) - - ii_vects = ColNames2Vects(dump_column_names) - if (len(ii_vects) != len(data_settings.ii_vects)): - raise InputError('Error(dump2data): atom styles in data and dump files differ.\n' - ' Some needed columns from the atom_styles are missing in the dump file.') - - i_ix = i_iy = i_iz = -1 - if 'ix' in dump_column_names: - i_ix = dump_column_names.index('ix') - if 'iy' in dump_column_names: - i_iy = dump_column_names.index('iy') - if 'iz' in dump_column_names: - i_iz = dump_column_names.index('iz') - - i_vx = i_vy = i_vz = -1 - if 'vx' in dump_column_names: - i_vx = dump_column_names.index('vx') - if 'vy' in dump_column_names: - i_vy = dump_column_names.index('vy') - if 'vz' in dump_column_names: - i_vz = dump_column_names.index('vz') - - elif (section.find('ITEM: BOX BOUNDS') == 0): - avec = [1.0, 0.0, 0.0] - bvec = [0.0, 1.0, 0.0] - cvec = [0.0, 0.0, 1.0] - - elif (section.find('ITEM: TIMESTEP') == 0): - if len(frame_coords) > 0: - finished_reading_frame = True - - elif ((len(line) > 0) and (line[0] != '#')): - if (section.find('ITEM: TIMESTEP') == 0): - finished_reading_frame = False - frame_timestep_str = line - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_atomtypes = defaultdict(list) - frame_molids = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - - elif (section == 'ITEM: NUMBER OF ATOMS'): - frame_natoms = int(line) - - elif (section.find('ITEM: BOX BOUNDS') == 0): - is_triclinic = (section.find('xy xz yz') == 0) - - tokens = line.split() - if not frame_xlo_str: - assert(not frame_xhi_str) - frame_xlo_str = tokens[0] - frame_xhi_str = tokens[1] - avec[0] = float(frame_xhi_str) - float(frame_xlo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xy_str = tokens[2] - bvec[0] = float(frame_xy_str) - # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - # sys.stderr.write('avec='+str(avec)+'\n') - - elif not frame_ylo_str: - assert(not frame_yhi_str) - frame_ylo_str = tokens[0] - frame_yhi_str = tokens[1] - bvec[1] = float(frame_yhi_str) - float(frame_ylo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xz_str = tokens[2] - cvec[0] = float(frame_xz_str) - # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - # sys.stderr.write('bvec='+str(bvec)+'\n') - - elif not frame_zlo_str: - assert(not frame_zhi_str) - frame_zlo_str = tokens[0] - frame_zhi_str = tokens[1] - cvec = [0.0, 0.0, float( - frame_zhi_str) - float(frame_zlo_str)] - if (is_triclinic and (len(tokens) > 2)): - frame_yz_str = tokens[2] - cvec[1] = float(frame_yz_str) - # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - # sys.stderr.write('cvec='+str(cvec)+'\n') - - elif (section.find('ITEM: ATOMS') == 0): - tokens = line.split() - atomid = tokens[i_atomid] - atomtype = tokens[i_atomtype] - frame_atomtypes[atomid] = atomtype - if i_molid: - molid = tokens[i_molid] - frame_molids[atomid] = molid - - if ((i_x != -1) and (i_y != -1) and (i_z != -1)): - x = float(tokens[i_x]) # i_x determined above - y = float(tokens[i_y]) - z = float(tokens[i_z]) - - elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)): - x = float(tokens[i_xu]) # i_x determined above - y = float(tokens[i_yu]) - z = float(tokens[i_zu]) - - elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)): - xs = float(tokens[i_xs]) # i_xs determined above - ys = float(tokens[i_ys]) - zs = float(tokens[i_zs]) - - x = float(xlo_str) + xs * \ - avec[0] + ys * bvec[0] + zs * cvec[0] - y = float(ylo_str) + xs * \ - avec[1] + ys * bvec[1] + zs * cvec[1] - z = float(zlo_str) + xs * \ - avec[2] + ys * bvec[2] + zs * cvec[2] - - # avec, bvec, cvec described here: - # http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - - elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)): - xsu = float(tokens[i_xsu]) # i_xs determined above - ysu = float(tokens[i_ysu]) - zsu = float(tokens[i_zsu]) - - x = float(xlo_str) + xsu * \ - avec[0] + ysu * bvec[0] + zsu * cvec[0] - y = float(ylo_str) + xsu * \ - avec[1] + ysu * bvec[1] + zsu * cvec[1] - z = float(zlo_str) + xsu * \ - avec[2] + ysu * bvec[2] + zsu * cvec[2] - - # Now deal with ix, iy, iz - if (i_ix != -1) and (not x_already_unwrapped): - ix = int(tokens[i_ix]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n') - x += ix * avec[0] - y += ix * avec[1] - z += ix * avec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][0] = str(ix) - - if (i_iy != -1) and (not y_already_unwrapped): - iy = int(tokens[i_iy]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n') - x += iy * bvec[0] - y += iy * bvec[1] - z += iy * bvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][1] = str(iy) - - if (i_iz != -1) and (not z_already_unwrapped): - iz = int(tokens[i_iz]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n') - x += iz * cvec[0] - y += iz * cvec[1] - z += iz * cvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][2] = str(iz) - - #frame_coords[atomid] = [str(x), str(y), str(z)] - frame_coords[atomid] = [x, y, z] - - vx = 0.0 - vy = 0.0 - vz = 0.0 - if i_vx != -1: - vx = float(tokens[i_vx]) - if i_vy != -1: - vy = float(tokens[i_vy]) - if i_vz != -1: - vz = float(tokens[i_vz]) - - frame_velocities[atomid] = [vx, vy, vz] - - # NOTE: - # There can be multiple "vects" associated with each atom - # (for example, dipole moments, ellipsoid directions, etc..) - - if atomid not in frame_vects: - frame_vects[atomid] = [ - None for I in range(0, len(ii_vects))] - - for I in range(0, len(ii_vects)): - i_vx = ii_vects[I][0] - i_vy = ii_vects[I][1] - i_vz = ii_vects[I][2] - vx_str = tokens[i_vx] - vy_str = tokens[i_vy] - vz_str = tokens[i_vz] - - # Now the annoying part: - # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)? - # The columns could be listed in a different order - # in the data file and in the dump file. - # Figure out which vector it is in the data file (stored - # in the integer "I_data") so that column names match. - name_vx = dump_column_names[i_vx] - name_vy = dump_column_names[i_vy] - name_vz = dump_column_names[i_vz] - i_vx_data = 0 - I_data = -1 - # This code is ugly and inneficient. - # I never want to touch this code again. (Hope it - # works) - while i_vx_data < len(data_settings.column_names): - if name_vx == data_settings.column_names[i_vx_data]: - I_data = 0 - while I_data < len(data_settings.ii_vects): - if ii_vects[I] == data_settings.ii_vects[I_data]: - break - I_data += 1 - - if (0 < I_data) and (I_data < len(data_settings.ii_vects)): - break - - i_vx_data += 1 - - if (0 <= I_data) and (I_data < len(data_settings.ii_vects)): - frame_vects[atomid][I_data] = ( - vx_str, vy_str, vz_str) - else: - raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"' + name_vx + '\"\n' - ' However there are no columns with this name in your data file\n' - ' (or the column was not in the expected place).\n' - ' Hence, the atom styles in the dump and data files do not match.') - - if finished_reading_frame: - - if misc_settings.scale != None: - for atomid in frame_coords: - for d in range(0, 3): - crd = float(frame_coords[atomid][d]) - frame_coords[atomid][d] = str( - crd * misc_settings.scale) - - if len(frame_coords) != frame_natoms: - err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \ - + ' \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n' - raise InputError(err_msg) - - if misc_settings.center_frame: - cm = [0.0, 0.0, 0.0] - for atomid in frame_coords: - for d in range(0, 3): - cm[d] += float(frame_coords[atomid][d]) - for d in range(0, 3): - cm[d] /= float(len(frame_coords)) - for atomid in frame_coords: - for d in range(0, 3): - frame_coords[atomid][d] = "%.7g" % ( - float(frame_coords[atomid][d]) - cm[d]) - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - - if misc_settings.output_format != 'data': - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - - # if (num_frames_in == -1): - # if (misc_settings.timestep_str != ''): - # if (float(frame_timestep_str) >= - # float(misc_settings.timestep_str)): - # num_frames_in = 1 - # if not misc_settings.multi: - # read_last_frame = True - # else: - # num_frames_in = 1 - - # Should we write out the coordinates in this frame? - write_this_frame = False - - if misc_settings.multi: - - write_this_frame = True - if (misc_settings.tstart and - (int(frame_timestep_str) < misc_settings.tstart)): - write_this_frame = False - if (misc_settings.tstop and - (int(frame_timestep_str) > misc_settings.tstop)): - write_this_frame = False - read_last_frame = True - - if misc_settings.tstart: - tstart = misc_settings.tstart - else: - tstart = 0 - - if ((int(frame_timestep_str) - tstart) - % - misc_settings.skip_interval) != 0: - write_this_frame = False - - else: - if misc_settings.last_frame: - if read_last_frame: - write_this_frame = True - else: - assert(misc_settings.timestep_str) - if (int(frame_timestep_str) >= - int(misc_settings.timestep_str)): - write_this_frame = True - read_last_frame = True - - if write_this_frame: - - num_frames_out += 1 - - sys.stderr.write(' (writing frame ' + str(num_frames_out) + - ' at timestep ' + frame_timestep_str + ')\n') - - # Print the frame - # First check which format to output the data: - if misc_settings.output_format == 'raw': - # Print out the coordinates in simple 3-column text - # format - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write( - str(xyz[0]) + ' ' + str(xyz[1]) + ' ' + str(xyz[2]) + '\n') - else: - # Only convert to float and back if - # misc_settings.scale != None - sys.stdout.write(str(misc_settings.scale * float(xyz[0])) + ' ' + - str(misc_settings.scale * float(xyz[1])) + ' ' + - str(misc_settings.scale * float(xyz[2])) + '\n') - sys.stdout.write('\n') - - elif misc_settings.output_format == 'xyz': - # Print out the coordinates in simple 3-column text - # format - sys.stdout.write(str(len(frame_coords)) + '\n') - descr_str = 'LAMMPS data from timestep ' + frame_timestep_str - sys.stdout.write(descr_str + '\n') - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write(str(atomid) + ' ' + - str(xyz[0]) + ' ' + - str(xyz[1]) + ' ' + - str(xyz[2]) + '\n') - else: - # Only convert to float and back if - # misc_settings.scale != None - sys.stdout.write(str(atomid) + ' ' + - str(misc_settings.scale * float(xyz[0])) + ' ' + - str(misc_settings.scale * float(xyz[1])) + ' ' + - str(misc_settings.scale * float(xyz[2])) + '\n') - - else: - # Parse the DATA file specified by the user - # and replace appropriate lines or fields with - # the corresponding text from the DUMP file. - descr_str = 'LAMMPS data from timestep ' + frame_timestep_str - if misc_settings.multi and (misc_settings.output_format == 'data'): - out_file_name = data_settings.file_name + '.'\ - + str(num_frames_out) - sys.stderr.write( - ' (creating file \"' + out_file_name + '\")\n') - out_file = open(out_file_name, 'w') - else: - out_file = sys.stdout - - WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - dump_column_names, - frame_natoms, - frame_coords, - frame_coords_ixiyiz, - frame_vects, - frame_velocities, - frame_atomtypes, - frame_molids, - frame_xlo_str, frame_xhi_str, - frame_ylo_str, frame_yhi_str, - frame_zlo_str, frame_zhi_str, - frame_xy_str, frame_xz_str, frame_yz_str) - - # if misc_settings.multi: - # out_file.close() - - # if num_frames_in >= 0: - # num_frames_in += 1 - - if read_last_frame: - exit(0) - - for warning_str in warning_strings: - sys.stderr.write(warning_str + '\n') - - except (ValueError, InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/ettree.py b/tools/moltemplate/moltemplate/ettree.py deleted file mode 100755 index 20353a86ef..0000000000 --- a/tools/moltemplate/moltemplate/ettree.py +++ /dev/null @@ -1,580 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" -ettree.py - -ettree.py is an extension of the generic ttree.py program. -This version can understand and manipulate ttree-style templates which -are specialized for storing molecule-specific data for use in ESPresSo/TCL. - -The main difference between ettree.py and ttree.py is: -Unlike ttree.py, ettree.py understands rigid-body movement commands like -"rot()" and "move()" which allows it to reorient and move each copy -of a molecule to a new location. (ttree.py just ignores these commands. -Consequently ESPresSo/TCL input file (fragments) created with ttree.py have -invalid (overlapping) atomic coordinates and must be modified or aguemted -later (by loading atomic coordinates from a PDB file or an XYZ file). -ettree.py understands and can manipulate atomic coordinates. - -Additional ESPresSo/TCL-specific features may be added in the future. - -""" - -import sys - -# Problem: -# One of the python files I need is in a different git repository -# which is linked to the parent directory using "git subtree". -# The result of this is that he python code I need to access is in -# a directory which is outside the current one (in "../moltemplate/src") -# For now, I'm willing to resort to using a hack to import this file. - -import os, inspect -# use this if you want to include modules from a subfolder -# http://stackoverflow.com/questions/279237/import-a-module-from-a-relative-path -cmd_subfolder = os.path.realpath(os.path.abspath(os.path.join(os.path.split(inspect.getfile( inspect.currentframe() ))[0],"..","moltemplate","src"))) -if cmd_subfolder not in sys.path: - sys.path.insert(0, cmd_subfolder) - - -try: - from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ - StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ - PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ - WriteVarBindingsFile, StaticObj, InstanceObj, \ - BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render - from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ - TemplateLexer - from .ettree_styles import espt_delim_atom_fields, \ - LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ - iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID - from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ - LinTransform -except (ImportError, SystemError, ValueError): - # not installed as a package - from ttree import * - from ttree_lex import * - from ettree_styles import * - from ttree_matrix_stack import * - -try: - unicode -except NameError: - # Python 3 - basestring = unicode = str - - -data_atoms = 'Data Atoms' # <-- The name of the file/section storing Atom data. - - - -class EttreeSettings(BasicUISettings): - """ Currently EttreeSettings is identical to BasicUISettings. - Later on, if I find I need to add custom settings specific to ESPresSoTCL, - I will add them here. - (See "class LttreeSettings" in "lttree.py" for comparison.) - - """ - - def __init__(self, - user_bindings_x=None, - user_bindings=None, - order_method='by_command'): - - BasicUISettings.__init__(self, - user_bindings_x, - user_bindings, - order_method) - - - -def EttreeParseArgs(argv, settings): - """ - This function currently does nothing except invoke BasicUIParseArgs() - (and throw an error message if the user forgot to specify an file name). - Later on, if I think of some command-line arguments specific - to ESPresSo(tcl), then I will deal with them here. - (See the "LttreeParseArgs()" function in "lttree.py" for comparison.) - - """ - - BasicUIParseArgs(argv, settings) - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the ettree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i][0] == '-') and (__name__ == "__main__")): - #elif (__name__ == "__main__"): - raise InputError('Error('+__file__+'):\n' - 'Unrecogized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - - if __name__ == "__main__": - - # Instantiate the lexer we will be using. - # (The lexer's __init__() function requires an openned file. - # Assuming __name__ == "__main__", then the name of that file should - # be the last remaining (unprocessed) argument in the argument list. - # Otherwise, then name of that file will be determined later by the - # python script which imports this module, so we let them handle it.) - - if len(argv) == 1: - raise InputError('Error: This program requires at least one argument\n' - ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: - try: - # Parse text from the file named argv[1] - settings.lex.infile = argv[1] - settings.lex.instream = open(argv[1], 'r') - except IOError: - sys.stderr.write('Error: unable to open file\n' - ' \"'+argv[1]+'\"\n' - ' for reading.\n') - sys.exit(1) - del(argv[1:2]) - - else: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise InputError('Syntax Error('+__file__+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.\n' - ' If these arguments are source files, then keep in mind\n' - ' that this program can not parse multiple source files.)\n' - ' Check the syntax of the entire argument list.\n') - - - - - -def TransformAtomText(text, matrix): - """ Apply transformations to the coordinates and other vector degrees - of freedom stored in the atom declaration section. - This is the \"text\" argument. - The \"matrix\" stores the aggregate sum of combined transformations - to be applied. - - """ - - #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') - - # lines = text.split('\n') <-- this does not work because a backslash at - # the end of a line can merge multiple lines - - lines = [line for line in LinesWSlashes(text)] # <-- handles backslashes - for i in range(0, len(lines)): - line = lines[i] - tokens = SplitAtomLine(line) - if len(tokens) > 0: - x0 = [0.0, 0.0, 0.0] - x = [0.0, 0.0, 0.0] - for icrd in iEsptAtomCoords(tokens): - coords_str = tokens[icrd].split() - for d in range(0,3): - x0[d] = float(coords_str[d]) - AffineTransform(x, matrix, x0) # x = matrix * x0 + b - for d in range(0,3): # ("b" is part of "matrix") - coords_str[d] = str(x[d]) - tokens[icrd] = ' '.join(coords_str) - - for ivect in iEsptAtomVects(tokens): - coords_str = tokens[ivect].split() - for d in range(0,3): - x0[d] = float(coords_str[d]) - LinearTransform(x, matrix, x0) # x = matrix * x0 - for d in range(0,3): - coords_str[d] = str(x[d]) - tokens[ivect] = ' '.join(coords_str) - line = ' '.join(tokens) - lines[i] = line - return '\n'.join(lines)+'\n' - - -# NOT IMPLEMENTED YET: -def CalcCM(text_Atoms, - text_Masses=None, - settings=None): - # FILL IN THE CONTENTS OF THIS FUNCTION LATER - xcm = [0.0, 0.0, 0.0] - return xcm - - - -def _ExecCommands(command_list, - index, - global_files_content, - settings, - matrix_stack, - current_scope_id=None, - substitute_vars=True): - """ - _ExecCommands(): - The argument "commands" is a nested list of lists of - "Command" data structures (defined in ttree.py). - - Carry out the write() and write_once() commands (which - write out the contents of the templates contain inside them). - Instead of writing the files, save their contents in a string. - - The argument "global_files_content" should be of type defaultdict(list) - It is an associative array whose key is a string (a filename) - and whose value is a lists of strings (of rendered templates). - - """ - files_content = defaultdict(list) - postprocessing_commands = [] - - while index < len(command_list): - command = command_list[index] - index += 1 - - # For debugging only - # sys.stderr.write(str(command)+'\n') - - if isinstance(command, PopCommand): - assert(current_scope_id != None) - if command.context_node == None: - command.context_node = current_scope_id - if isinstance(command, PopRightCommand): - matrix_stack.PopRight(which_stack = command.context_node) - elif isinstance(command, PopLeftCommand): - matrix_stack.PopLeft(which_stack = command.context_node) - else: - assert(False) - - elif isinstance(command, PushCommand): - assert(current_scope_id != None) - if command.context_node == None: - command.context_node = current_scope_id - # Some commands are post-processing commands, and must be - # carried out AFTER all the text has been rendered. For example - # the "movecm(0,0,0)" waits until all of the coordinates have - # been rendered, calculates the center-of-mass, and then applies - # a translation moving the center of mass to the origin (0,0,0). - # We need to figure out which of these commands need to be - # postponed, and which commands can be carried out now. - # ("now"=pushing transformation matrices onto the matrix stack). - # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY - transform_list = command.contents.split('.') - transform_blocks = [] - i_post_process = -1 - # Example: Suppose: - #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)' - # then - #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)'] - # Note: the first command 'rot(30,0,0,1)' is carried out now. - # The remaining commands are carried out during post-processing, - # (when processing the "ScopeEnd" command. - # - # We break up the commands into "blocks" separated by center- - # of-mass transformations ('movecm', 'rotcm', or 'scalecm') - # - # transform_blocks = ['.rot(30,0,0,1)', - # '.movecm(0,0,0).rot(45,1,0,0)', - # '.scalecm(2.0).move(-2,1,0)'] - - i = 0 - while i < len(transform_list): - transform_block = '' - while i < len(transform_list): - transform = transform_list[i] - i += 1 - if transform != '': - transform_block += '.' + transform - transform = transform.split('(')[0] - if ((transform == 'movecm') or - (transform == 'rotcm') or - (transform == 'scalecm')): - - #break - - raise InputError("Error: center-of-mass transformations are not yet implemented\n" - " Avoid using \""+transform+"()\" transformations.\n") - - transform_blocks.append(transform_block) - - if len(postprocessing_commands) == 0: - # The first block (before movecm, rotcm, or scalecm) - # can be executed now by modifying the matrix stack. - if isinstance(command, PushRightCommand): - matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'), - command.srcloc, - which_stack=command.context_node) - elif isinstance(command, PushLeftCommand): - matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'), - command.srcloc, - which_stack=command.context_node) - # Everything else must be saved for later. - postprocessing_blocks = transform_blocks[1:] - else: - # If we already encountered a "movecm" "rotcm" or "scalecm" - # then all of the command blocks must be handled during - # postprocessing. - postprocessing_blocks = transform_blocks - - for transform_block in postprocessing_blocks: - assert(isinstance(block, basestring)) - if isinstance(command, PushRightCommand): - postprocessing_commands.append(PushRightCommand(transform_block, - command.srcloc, - command.context_node)) - elif isinstance(command, PushLeftCommand): - postprocessing_commands.append(PushLeftCommand(transform_block, - command.srcloc, - command.context_node)) - - - elif isinstance(command, WriteFileCommand): - - # --- Throw away lines containin references to deleted variables:--- - - # First: To edit the content of a template, - # you need to make a deep local copy of it - tmpl_list = [] - for entry in command.tmpl_list: - if isinstance(entry, TextBlock): - tmpl_list.append(TextBlock(entry.text, - entry.srcloc)) #, entry.srcloc_end)) - else: - tmpl_list.append(entry) - - - # --- Now throw away lines with deleted variables --- - - DeleteLinesWithBadVars(tmpl_list) - - # --- Now render the text --- - text = Render(tmpl_list, - substitute_vars) - - # ---- Coordinates of the atoms, must be rotated - # and translated after rendering. - # In addition, other vectors (dipoles, ellipsoid orientations) - # must be processed. - # This requires us to re-parse the contents of this text - # (after it has been rendered), and apply these transformations - # before passing them on to the caller. - if command.filename == data_atoms: - text = TransformAtomText(text, matrix_stack.M) - - files_content[command.filename].append(text) - - - elif isinstance(command, ScopeBegin): - - if isinstance(command.node, InstanceObj): - if ((command.node.children != None) and - (len(command.node.children) > 0)): - matrix_stack.PushStack(command.node) - - # "command_list" is a long list of commands. - # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose - # the commands which are issued for a single class or - # class instance. _ExecCommands() carries out the commands for - # a single class/instance. If we reach a ScopeBegin(), - # then recursively process the commands belonging to the child. - index = _ExecCommands(command_list, - index, - files_content, - settings, - matrix_stack, - command.node, - substitute_vars) - - elif isinstance(command, ScopeEnd): - if 'Data Atoms' in files_content: - for ppcommand in postprocessing_commands: - if 'Data Masses' in files_content: - pass - #xcm = CalcCM(files_content['Data Atoms'], - # files_content['Data Masses'], - # settings) - else: - pass - #xcm = CalcCM(files_content['Data Atoms']) - - if isinstance(ppcommand, PushRightCommand): - matrix_stack.PushCommandsRight(ppcommand.contents, - ppcommand.srcloc, - xcm, - which_stack=command.context_node) - elif isinstance(ppcommand, PushLeftCommand): - matrix_stack.PushCommandsLeft(ppcommand.contents, - ppcommand.srcloc, - xcm, - which_stack=command.context_node) - files_content['Data Atoms'] = \ - TransformAtomText(Files_content['Data Atoms'], - matrix_stack.M) - - for ppcommand in postprocessing_commands: - matrix_stack.Pop(which_stack = command.context_node) - #(same as PopRight()) - - if isinstance(command.node, InstanceObj): - if ((command.node.children != None) and - (len(command.node.children) > 0)): - matrix_stack.PopStack() - - # "ScopeEnd" means we're done with this class/instance. - break - - else: - assert(False) - # no other command types allowed at this point - - - # After processing the commands in this list, - # merge the templates with the callers template list - for file_name, tmpl_list in files_content.items(): - global_files_content[file_name] += \ - files_content[file_name] - - return index - - - -def ExecCommands(commands, - files_content, - settings, - substitute_vars=True): - - matrix_stack = MultiAffineStack() - - index = _ExecCommands(commands, - 0, - files_content, - settings, - matrix_stack, - None, - substitute_vars) - assert(index == len(commands)) - - - - -def WriteFiles(files_content, suffix='', write_to_stdout=True): - for file_name, str_list in files_content.items(): - if file_name != None: - out_file = None - if file_name == '': - if write_to_stdout: - out_file = sys.stdout - else: - out_file = open(file_name+suffix, 'a') - if out_file != None: - out_file.write(''.join(str_list)) - if file_name != '': - out_file.close() - - - -def main(): - """ - This is is a "main module" wrapper for invoking ettree.py - as a stand alone program. This program: - - 1)reads a ttree file, - 2)constructs a tree of class definitions (g_objectdefs) - 3)constructs a tree of instantiated class objects (g_objects), - 4)automatically assigns values to the variables, - 5)and carries out the "write" commands to write the templates a file(s). - - """ - g_program_name = 'ettree.py' - g_date_str = '2018-6-26' - g_version_str = '0.37.0' - - SimpleCounter.default_n0 = 0 # counters in Espresso begin at 0, not 1 - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') - sys.stderr.write('\n(python version '+str(sys.version)+')\n') - if sys.version < '2.6': - raise InputError('Error: Alas, you must upgrade to a newever version of python.') - - try: - - #settings = BasicUISettings() - #BasicUIParseArgs(sys.argv, settings) - settings = EttreeSettings() - EttreeParseArgs(sys.argv, settings) - - # Data structures to store the class definitionss and instances - g_objectdefs = StaticObj('', None) # The root of the static tree - # has name '' (equivalent to '/') - g_objects = InstanceObj('', None) # The root of the instance tree - # has name '' (equivalent to '/') - - # A list of commands to carry out - g_static_commands = [] - g_instance_commands = [] - - - BasicUI(settings, - g_objectdefs, - g_objects, - g_static_commands, - g_instance_commands) - - # Now, carry out the commands - # This involves rendering the templates and post-processing them. - - sys.stderr.write(' done\nbuilding templates...') - - files_content = defaultdict(list) - - ExecCommands(g_static_commands, - files_content, - settings, - False) - ExecCommands(g_instance_commands, - files_content, - settings, - False) - - # Erase the files that will be written to: - sys.stderr.write(' done\nwriting templates...') - EraseTemplateFiles(g_static_commands) - EraseTemplateFiles(g_instance_commands) - - # Write the files as templates - # (with the original variable names present) - WriteFiles(files_content, suffix=".template", write_to_stdout=False) - - # Write the files with the variables substituted by values - sys.stderr.write(' done\nbuilding and rendering templates...') - files_content = defaultdict(list) - ExecCommands(g_static_commands, files_content, settings, True) - ExecCommands(g_instance_commands, files_content, settings, True) - sys.stderr.write(' done\nwriting rendered templates...\n') - WriteFiles(files_content) - - # Now write the variable bindings/assignments table. - sys.stderr.write('writing \"ttree_assignments.txt\" file...') - open('ttree_assignments.txt', 'w').close() # <-- erase previous version. - WriteVarBindingsFile(g_objectdefs) - WriteVarBindingsFile(g_objects) - sys.stderr.write(' done\n') - - except (ValueError, InputError) as err: - sys.stderr.write('\n\n'+str(err)+'\n') - sys.exit(-1) - - - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/ettree_styles.py b/tools/moltemplate/moltemplate/ettree_styles.py deleted file mode 100644 index e5a842b5e1..0000000000 --- a/tools/moltemplate/moltemplate/ettree_styles.py +++ /dev/null @@ -1,115 +0,0 @@ - - -espt_delim_atom_fields = set(["pos", "type", "v", "f", - "bond", - "temp", "gamma", - "q", - "quat", "omega", "torque", - "rinertia", "fix", "unfix", "ext_force", - "exclude", "delete", - "mass", - "dipm", "dip", "virtual", - "vs_relative", "distance", "vs_auto_relate_to"]) - - - -def LinesWSlashes(text): - """ - Iterate over the lines contained in a string of text. - Merge lines ending in backslashes. - - """ - - current_line = '' - for line in text.split('\n'): - current_line += line - if (len(line) > 0) and (line[-1] != '\\'): - yield current_line - current_line = '' - if len(current_line) > 0: - yield current_line - - - - -def SplitMultiDelims(line, delimiters): - """ - Split a string into tokens using one or more (multi-character) delimiters. - (Bug: The current version of this function does not preserve white space, - but this should not matter.) - - """ - - token = '' - for sub_token in line.strip().split(): - if sub_token in delimiters: - yield token - yield sub_token - token = '' - elif len(token) > 0: - token += ' ' + sub_token - else: - token += sub_token - if len(token) > 0: - yield token - - - -def SplitAtomLine(line): - l = [] - for token in SplitMultiDelims(line, espt_delim_atom_fields): - l.append(token) - return l - - # In this type of TCL command, all of the delimiters - # (like 'pos', 'type', 'q', ...) - # are supposed to be followed by an argument. If the last - # token on this line IS a delimiter, then this is a syntax error. - - if token in espt_delim_atom_fields: - raise InputError("Error: Incomplete line:\n" - "\""+line+"\"\n") - - - -def iEsptAtomCoords(tokens): - #tokens = SplitMultiDelims(line) - i = 0 - while i < len(tokens): - if tokens[i] in set(['pos', 'fix', 'unfix']): - assert(i+1 < len(tokens)) - yield i+1 - i += 1 - i += 1 - - - - -def iEsptAtomVects(tokens): - #tokens = SplitMultiDelims(line) - i = 0 - while i < len(tokens): - if tokens[i] in set(['dip', 'rinertia', 'v', 'f', 'omega', 'torque']): - assert(i+1 < len(tokens)) - yield i+1 - i += 1 - i += 1 - - -def iEsptAtomType(tokens): - #tokens = SplitMultiDelims(line) - i = 0 - while i < len(tokens): - if tokens[i] == 'type': - assert(i+1 < len(tokens)) - yield i+1 - i += 1 - i += 1 - -def iEsptAtomID(tokens): - if len(tokens) > 1: - return 1 - else: - raise InputError("Error: Incomplete line:\n" - "\""+line+"\"\n") - diff --git a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py b/tools/moltemplate/moltemplate/extract_espresso_atom_types.py deleted file mode 100755 index 8d95928cec..0000000000 --- a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py +++ /dev/null @@ -1,30 +0,0 @@ -#!/usr/bin/env python - -import sys - -def main(): - for line_orig in sys.stdin: - line = line_orig.rstrip('\n') - comment = '' - if '#' in line_orig: - ic = line.find('#') - line = line_orig[:ic] - comment = ' '+line_orig[ic:].rstrip('\n') - - tokens = line.strip().split() - if len(tokens) > 2: - atomid = -1 - atomtype = -1 - pos_found = False - for i in range(0,len(tokens)): - if (tokens[i] == 'part') and (i+1 < len(tokens)): - atomid = tokens[i+1] - elif (tokens[i] == 'type') and (i+1 < len(tokens)): - atomtype = tokens[i+1] - elif (tokens[i] == 'pos') and (i+2 < len(tokens)): - pos_found = True - if (atomid != -1) and (atomtype != -1) and pos_found: - sys.stdout.write(atomid+' '+atomtype+'\n') - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/extract_lammps_data.py b/tools/moltemplate/moltemplate/extract_lammps_data.py deleted file mode 100755 index 23f5f172cf..0000000000 --- a/tools/moltemplate/moltemplate/extract_lammps_data.py +++ /dev/null @@ -1,138 +0,0 @@ -#!/usr/bin/env python -""" -extract_lammps_data.py is a simple script which extracts sections of text from -a LAMMPS data file. - -Typical usage: - -extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT - -This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. - -More general usage: - -extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT - -For more details, see "doc/utils/docs_extract_lammps_data.txt" -""" - -import sys - -lammps_data_sections = set(['Atoms', - 'Masses', - 'Bonds', - 'Bond Coeffs', - 'Angles', - 'Angle Coeffs', - 'Dihedrals', - 'Dihedral Coeffs', - 'Impropers', - 'Improper Coeffs', - 'BondBond Coeffs', # class2 angles - 'BondAngle Coeffs', # class2 angles - 'MiddleBondTorsion Coeffs', # class2 dihedrals - 'EndBondTorsion Coeffs', # class2 dihedrals - 'AngleTorsion Coeffs', # class2 dihedrals - 'AngleAngleTorsion Coeffs', # class2 dihedrals - 'BondBond13 Coeffs', # class2 dihedrals - 'AngleAngle Coeffs', # class2 impropers - 'Angles By Type', # new. not standard LAMMPS - 'Dihedrals By Type', # new. not standard LAMMPS - 'Angles By Type']) # new. not standard LAMMPS - - -def DeleteComments(string, - escape='\\', - comment_char='#'): - escaped_state = False - for i in range(0, len(string)): - if string[i] in escape: - if escaped_state: - escaped_state = False - else: - escaped_state = True - elif string[i] == comment_char: - if not escaped_state: - return string[0:i] - return string - - -def ExtractDataSection(f, - section_name, - comment_char='#', - include_section_name=False, - return_line_nums=False): - - inside_section = False - if section_name in ('header', 'Header'): # "Header" section includes beginning - inside_section = True - - nonblank_encountered = False - nonheader_encountered = False - - i = 0 - for line_orig in f: - return_this_line = False - line = DeleteComments(line_orig).strip() - if line in lammps_data_sections: - nonheader_encountered = True - if section_name in ('header', 'Header'): - # The "header" section includes all lines at the beginning of the - # before any other section is encountered. - if nonheader_encountered: - return_this_line = False - else: - return_this_line = True - elif line == section_name: - inside_section = True - nonblank_encountered = False - if include_section_name: - return_this_line = True - # A block of blank lines (which dont immediately follow - # the section_name) signal the end of a section: - elif len(line) == 0: - if inside_section and include_section_name: - return_this_line = True - if nonblank_encountered: - inside_section = False - elif line[0] != comment_char: - if inside_section: - nonblank_encountered = True - return_this_line = True - - if return_this_line: - if return_line_nums: - yield i - else: - yield line_orig - - i += 1 - - -def main(): - lines = sys.stdin.readlines() - exclude_sections = False - if sys.argv[1] == '-n': - exclude_sections = True - del sys.argv[1] - - if not exclude_sections: - for section_name in sys.argv[1:]: - for line in ExtractDataSection(lines, section_name): - sys.stdout.write(line) - else: - line_nums_exclude = set([]) - for section_name in sys.argv[1:]: - for line_num in ExtractDataSection(lines, - section_name, - include_section_name=True, - return_line_nums=True): - line_nums_exclude.add(line_num) - for i in range(0, len(lines)): - if i not in line_nums_exclude: - sys.stdout.write(lines[i]) - - return - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/force_fields/README.txt b/tools/moltemplate/moltemplate/force_fields/README.txt deleted file mode 100644 index d0650a0f72..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/README.txt +++ /dev/null @@ -1,13 +0,0 @@ - -If moltemplate is unable to locate an .LT file that the user has requested -(ie. using the "import" command) in the current local directory, -moltemplate will search for that file here. - -This directory contains moltemplate files (.LT files) containing common -force fields (including parameters and rules for creating bonded interactions), -as well as definitions of molecules which are frequently used (for example -SPCE water). - -The scripts used to convert these force fields are located here as well, along -with the original files containing the force field parameters (when available). - diff --git a/tools/moltemplate/moltemplate/force_fields/__init__.py b/tools/moltemplate/moltemplate/force_fields/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt deleted file mode 100644 index 5469790965..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt +++ /dev/null @@ -1,284 +0,0 @@ -# Force-field example: -# -# This is an example of a general force-field file in moltemplate -# format. I hope that end-users can read this file and modify -# it to build their own custom force-field files. -# This is an abbreviated version of the full "oplsaa.lt" file -# (...which I hope is easier to read. It contains only the atom -# types and relevant parameters needed for simple alkanes and alkenes) -# -# USAGE: You can create molecules using this force-field this way: -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:C1 $mol @atom:CTH2 0.00 -0.6695 0.000000 0.000000 -# $atom:H11 $mol @atom:HCen 0.00 -1.234217 -0.854458 0.000000 -# : : : : : : -# } -# } -# -# (Do not use this file. Use the full "oplsaa.lt" instead.) - - - -OPLSAA { - - - # Below we will use lammps "set" command to assign atom charges - # by atom type. http://lammps.sandia.gov/doc/set.html - - write_once("In Charges") { - set type @atom:CT3 charge -0.18 # "Alkane CH3-" - set type @atom:CT2 charge -0.12 # "Alkane -CH2-" - set type @atom:CTH charge -0.06 # "Alkane >CH-" - set type @atom:CT charge 0.0 # "Alkane >C<" - set type @atom:HCal charge 0.06 # "Alkane H-C" - set type @atom:CH2en charge -0.23 # "Alkene H2-C=" - set type @atom:HCen charge 0.115 # "Alkene H-C=" - } #(end of atom partial charges) - - # NOTE: In addition to setting atom charge by atom type, you can add - # write_once("Data Charge By Bond") { - # @atom:A @atom:B 0.05 -0.05 - # } - # sections to your force-field file. This defines rules to assign - # incremental charges to pairs of atoms depending on who they are bonded to. - # (These are also called "bond_increments".) - - - write_once("Data Masses") { - @atom:CT3 12.011 - @atom:CT2 12.011 - @atom:CTH 12.011 - @atom:CT 12.011 - @atom:HCal 1.008 - @atom:CH2en 12.011 - @atom:HCen 1.008 - } #(end of atom masses) - - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:CT3 @atom:CT3_b13_a13_d13_i13 } - replace{ @atom:CT2 @atom:CT2_b13_a13_d13_i13 } - replace{ @atom:CTH @atom:CTH_b13_a13_d13_i13 } - replace{ @atom:CT @atom:CT_b13_a13_d13_i13 } - replace{ @atom:HCal @atom:HCal_b46_a46_d46_i46 } - replace{ @atom:CH2en @atom:CH2en_b47_a47_d47_i47 } - replace{ @atom:HCen @atom:HCen_b46_a46_d46_i46 } - - - # ------------------ Non-Bonded Interactions: ------------------------- - # http://lammps.sandia.gov/doc/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 pair_style_name parameters... - - write_once("In Settings") { - pair_coeff @atom:CT3_b13_a13_d13_i13 @atom:CT3_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:CT2_b13_a13_d13_i13 @atom:CT2_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:CTH_b13_a13_d13_i13 @atom:CTH_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:CT_b13_a13_d13_i13 @atom:CT_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:HCal_b46_a46_d46_i46 @atom:HCal_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:CH2en_b47_a47_d47_i47 @atom:CH2en_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:HCen_b46_a46_d46_i46 @atom:HCen_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 - } #(end of pair_coeffs) - - - - # ------- Bonded Interactions: ------- - # http://lammps.sandia.gov/doc/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName BondStyle parameters... - - write_once("In Settings") { - bond_coeff @bond:13-13 harmonic 268.0 1.529 - bond_coeff @bond:13-46 harmonic 340.0 1.09 - bond_coeff @bond:13-47 harmonic 317.0 1.51 - bond_coeff @bond:46-47 harmonic 340.0 1.08 - bond_coeff @bond:47-47 harmonic 549.0 1.34 - } #(end of bond_coeffs) - - # Rules for assigning bond types by atom type: - # BondTypeName AtomType1 AtomType2 - # (* = wildcard) - - write_once("Data Bonds By Type") { - @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i* - @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i* - } #(end of bonds by type) - - - - # ------- Angle Interactions ------- - # http://lammps.sandia.gov/doc/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName AngleStyle parameters... - - write_once("In Settings") { - angle_coeff @angle:13-13-13 harmonic 58.35 112.7 - angle_coeff @angle:13-13-46 harmonic 37.5 110.7 - angle_coeff @angle:13-13-47 harmonic 63.0 111.1 - angle_coeff @angle:13-47-13 harmonic 70.0 130.0 - angle_coeff @angle:13-47-46 harmonic 35.0 117.0 - angle_coeff @angle:13-47-47 harmonic 70.0 124.0 - angle_coeff @angle:46-13-46 harmonic 33.0 107.8 - angle_coeff @angle:46-13-47 harmonic 35.0 109.5 - angle_coeff @angle:46-47-46 harmonic 35.0 117.0 - angle_coeff @angle:46-47-47 harmonic 35.0 120.0 - angle_coeff @angle:47-13-47 harmonic 63.0 112.4 - } #(end of angle_coeffs) - - # Rules for creating angle interactions according to atom type: - # AngleTypeName AtomType1 AtomType2 AtomType3 - # (* = wildcard) - - write_once("Data Angles By Type") { - @angle:13-13-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* - @angle:13-13-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i* - @angle:13-13-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* - @angle:13-47-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* - @angle:13-47-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i* - @angle:13-47-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i* - @angle:46-13-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i* - @angle:46-13-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* - @angle:46-47-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i* - @angle:46-47-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i* - @angle:47-13-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* - } #(end of angles by type) - - - - # ----------- Dihedral Interactions ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName DihedralStyle parameters... - - write_once("In Settings") { - # General rules: - dihedral_coeff @dihedral:X-47-47-X opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:X-13-13-13 opls 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:X-13-47-13 opls 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:X-13-47-46 opls 0.0 0.0 0.468 0.0 - dihedral_coeff @dihedral:X-13-47-47 opls 0.5 0.0 0.0 0.0 - - # Specific rules (which override the general rules): - dihedral_coeff @dihedral:13-13-13-13 opls 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:13-13-13-47 opls 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:13-13-47-13 opls 2.817 -0.169 0.543 0.0 - dihedral_coeff @dihedral:13-13-47-47 opls 0.346 0.405 -0.904 0.0 - dihedral_coeff @dihedral:13-47-47-13 opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:13-47-47-46 opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:46-13-13-46 opls 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:46-13-13-47 opls 0.0 0.0 0.366 0.0 - dihedral_coeff @dihedral:46-13-47-13 opls 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:46-13-47-46 opls 0.0 0.0 0.318 0.0 - dihedral_coeff @dihedral:46-13-47-47 opls 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:46-47-47-46 opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:47-13-47-13 opls 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:47-13-47-46 opls 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:47-46-47-13 opls 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:47-46-47-46 opls 0.0 -8.0 0.0 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:* - @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-47-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* - @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:47-46-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - } #(end of dihedrals by type) - - - - - # ---------- Improper Interactions ---------- - # http://lammps.sandia.gov/doc/improper_harmonic.html - - write_once("In Settings") { - improper_coeff @improper:X-X-47-X harmonic 15.0 180.0 - } - - # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:X-X-47-X @atom:* @atom:* @atom:*_b*_a*_d*_i47 @atom:* - } - - # NOTE: Sometimes the default improper-creation rules do not work for a - # particular force-field. The "(opls_imp.py)" text above tells - # moltemplate to look for a file named "opls_imp.py" (normally found in - # "src/nbody_alternate_symmetry/") which tells moltemplate to change - # the order in the list of atoms in an improper interaction, or the - # criteria used to decide whether a new improper interaction should - # be created. The default rules are located in "src/nbody_Impropers.py" - - - # ------- Choosing LAMMPS Interaction Styles ------- - # LAMMPS supports many different kinds of bonded and non-bonded interactions - # which can be selected at run time. Although we specified these above in the - # pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, and improper_coeff - # commands, we must also specify this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style hybrid harmonic - pair_style hybrid lj/cut/coul/long 10.0 10.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - - # Optional: - # I use "hybrid" styles in case the user later wishes to - # combine the molecules built using this force-field with other - # molecules that use other styles. (This is not necessarily - # a good idea, but LAMMPS and moltemplate both allow it.) - # For more information: - # http://lammps.sandia.gov/doc/pair_hybrid.html - # http://lammps.sandia.gov/doc/bond_hybrid.html - # http://lammps.sandia.gov/doc/angle_hybrid.html - # http://lammps.sandia.gov/doc/dihedral_hybrid.html - # http://lammps.sandia.gov/doc/improper_hybrid.html - - -} # OPLSAA - diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt deleted file mode 100644 index b15ef139fd..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt +++ /dev/null @@ -1,137 +0,0 @@ -# This is a simple example showing how to build a long polymer -# (in this case, an alkane chain). I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Alkane50 inherits OPLSAA { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. - # Rather than create them one-by-one, I decided to create them all - # using a single "new" command. Later, I can modify this array. - - # Create an array of 50 "CH2" objects distributed along the X axis - - monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) - - # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each - # successive monomer is rotated 180 degrees (with respect to the previous - # monomer), and then moved 1.2533223 Angstroms down the X axis. - # Alternately, if you are reading the coordinates from a file, you don't have - # to indicate the position & orientation of each monomer. In that case, use: - # monomers = new CH2 [50] - - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[49] - - monomers[0] = new CH3 - monomers[49] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place) - monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223 - - - ## NOTE: Alternately, you can define the polymer without deleting the ends: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) - ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room: - # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers - ## Now add the final monomer at the end: - # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) - # - ## NOTE: Alternately, you can read the coordinates from a file. - ## In that case, you can use simpler commands: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48] - # monomers[49] = new CH3 - - - - # Now add a list of bonds connecting the carbon atoms together: - # (Angles, dihedrals, impropers will be automatically added later.) - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C - $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C - $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C - $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C - $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C - $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C - $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C - $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C - $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C - $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C - $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C - $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C - $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C - $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C - $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C - $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C - $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C - $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C - $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C - $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C - $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C - $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C - $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C - $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C - $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C - $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C - $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C - $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C - $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C - $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C - $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C - $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C - $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C - $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C - } - -} # Alkane50 - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt deleted file mode 100644 index 3431892f4e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt +++ /dev/null @@ -1,74 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - - - -import "oplsaa_simple.lt" # Load the force field settings we will need - - - -# Then define "CH2": - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:CT2 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:HCal 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:HCal 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt": - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH2 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt deleted file mode 100644 index 686715e895..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt +++ /dev/null @@ -1,65 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - - - -import "oplsaa_simple.lt" # Load the force field settings we will need - - - -# Then define "CH3": - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:CT3 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:HCal 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:HCal 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:HCal 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min deleted file mode 100644 index 5d0bcffd8e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min +++ /dev/null @@ -1,37 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. - -thermo 50 -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -minimize 1.0e-4 1.0e-6 100000 400000 - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -write_data system_after_min.data - - diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt deleted file mode 100644 index 676cd8ec90..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt +++ /dev/null @@ -1,36 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# 2) You must minimize the system beforehand by using "run.in.min". -# This will create the file "system_after_min.data" which this file reads. - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt deleted file mode 100644 index f62ecc09b6..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt +++ /dev/null @@ -1,31 +0,0 @@ -import "alkane50.lt" # Defines the "Alkane50" molecule - - -polymer = new Alkane50 - - - -# Specify the size of the world the polymer lives in: -write_once("Data Boundary") { - 0.0 72.0 xlo xhi - 0.0 72.0 ylo yhi - 0.0 72.0 zlo zhi -} - - - - - -############################################################################### -# Note: If you want to create multiple polymers, and/or mix them with other -# molecules, just add more "new" commands, for example: -# polymer1 = new Alkane50.move(0,0,10) -# polymer2 = new Alkane50.move(0,0,20) -# : -# ...or use array notation, for example: -# polymers = new Alkane50[20].move(0,0,10) -# -# Note: Multidimensional arrays can be used to fill a planar region or a volume -# polymers = new Alkane50 [4].move(0, 0, 30.0) -# [4].move(0, 30.0, 0) -# [2].move(70.0, 0, 0) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt deleted file mode 100644 index d228c3c18f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt +++ /dev/null @@ -1,30 +0,0 @@ -This directoroy contains the COMPASS force field parameters in the original -MSI file format ("compass_published.frc" which is distributed with "msi2lmp"). -It can be converted into moltemplate format using the following command: - -msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt - ---- Credits: ---- - This is an incomplete version of the COMPASS force field based on available -public sources. Parameters for some common chemical groups are missing -(for example, the NH2 amine group). The commercial version of COMPASS is -much larger and presumably includes more up to date parameters and parameters -for a wider range of atom types and molecule types. (However files -containing those force field parameters are not publicly available.) - - This file has been graciously made available by Materials Design Inc. - - Here is a comment from "compass_published.frc": - - "This file created by Materials Design, Inc. (www.materialsdesign.com) -Please realize that we neither support this version, nor make any warranty -as to the correctness of the parameters. We have checked the numbers against -the literature, but of course there may still be errors, including errors of -interpretation. Also, the current version of COMPASS may well be different -that that originally published. - If you have comments or suggestions, feel free to email Paul Saxe -at psaxe (at) materialsdesign.com" - -(Note: This file predates moltemplate and was intended for use with other - software. Paul Saxe cannot be expected to answer questions related to - moltemplate.) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc deleted file mode 100644 index 6c2e681b5c..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc +++ /dev/null @@ -1,1381 +0,0 @@ -!BIOSYM forcefield 1 - -#version compass_published.frc 1.1 30-Jun-09 -#version compass_published.frc 1.0 01-Jun-09 - -#define compass - -!Ver Ref Function Label -!---- --- --------------------------------- ------ - 1.0 1 atom_types compass - 1.0 1 equivalence compass - 1.0 1 quartic_bond compass - 1.0 1 quartic_angle compass - 1.0 1 bond-bond compass - 1.0 1 bond-bond_1_3 compass - 1.0 1 bond-angle compass - 1.0 1 torsion_3 compass - 1.0 1 end_bond-torsion_3 compass - 1.0 1 middle_bond-torsion_3 compass - 1.0 1 angle-torsion_3 compass - 1.0 1 wilson_out_of_plane compass - 1.0 1 angle-angle compass - 1.0 1 angle-angle-torsion_1 compass - 1.0 1 nonbond(9-6) compass - 1.0 1 bond_increments compass - 1.0 1 templates compass - -#atom_types compass - -> Atom type definitions for any variant of compass -> Masses from CRC 1973/74 pages B-250. - -!Ver Ref Type Mass Element Comment -!---- --- ---- ---------- ------- ----------------------------------------- - 1.0 5 ar 39.94400 Ar argon - 1.0 1 c3a 12.01115 C aromatic carbon - 1.0 5 c1o 12.01115 C carbon in CO - 1.0 5 c2= 12.01115 C carbon in CO2 and CS2 - 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent] - 1.0 1 c4 12.01115 C generic sp3 carbon - 1.0 8 c41o 12.01115 C carbon, sp3, in methanol - 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols - 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached - 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached - 1.0 3 c4o 12.01115 C alpha carbon - 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3 - 1.0 1 h1 1.00797 H nonpolar hydrogen - 1.0 5 h1h 1.00797 H hydrogen in H2 - 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F - 1.0 5 he 4.00300 He helium - 1.0 5 kr 83.80000 Kr krypton - 1.0 5 n1n 14.00670 N nitrogen in N2 - 1.0 5 n1o 14.00670 N nitrogen in NO - 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3 - 1.0 4 n2= 14.00670 N nitrogen - 1.0 5 n2o 14.00670 N nitrogen in NO2 - 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3 - 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3 - 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen - 1.0 6 n3o 14.00670 N nitrogen in nitro group - 1.0 5 ne 20.18300 Ne neon - 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl] - 1.0 5 o1=* 15.99940 O oxygen in CO2 - 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2) - 1.0 5 o1c 15.99940 O oxygen in CO - 1.0 5 o1n 15.99940 O oxygen in NO - 1.0 5 o1o 15.99940 O oxygen in O2 - 1.0 2 o2 15.99940 O generic oxygen with two bonds attached - 1.0 3 o2e 15.99940 O ether oxygen - 1.0 3 o2h 15.99940 O hydroxyl oxygen - 1.0 6 o2n 15.99940 O oxygen in nitrates - 1.0 7 o2s 15.99940 O ester oxygen - 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites - 1.0 4 p4= 30.97380 P phosphorous - 1.0 5 s1= 32.06400 S sulfur in CS2 - 1.0 5 s2= 32.06400 S sulfur in SO2 - 1.0 2 si4 28.08600 Si generic silicon with four bonds attached - 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes] - 1.0 5 xe 131.30000 Xe xenon - - -#equivalence compass - -! Equivalences -! ----------------------------------------- -!Ver Ref Type NonB Bond Angle Torsion OOP -!---- --- ---- ---- ---- ----- ------- ---- - 1.0 5 ar ar ar ar ar ar - 1.0 5 c1o c1o c1o c1o c1o c1o - 1.0 5 c2= c2= c2= c2= c2= c2= - 1.0 1 c3a c3a c3a c3a c3a c3a - 1.0 7 c3' c3' c3' c3' c3' c3' - 1.0 1 c4 c4 c4 c4 c4 c4 - 1.0 8 c41o c41o c4 c4 c4 c4 - 1.0 8 c43o c43o c4 c4 c4 c4 - 1.0 1 c43 c43 c4 c4 c4 c4 - 1.0 1 c44 c44 c4 c4 c4 c4 - 1.0 3 c4o c4o c4 c4 c4 c4 - 1.0 9 c4z c4z c4 c4 c4 c4 - 1.0 1 h1 h1 h1 h1 h1 h1 - 1.0 5 h1h h1h h1h h1 h1 h1 - 1.0 3 h1o h1o h1 h1 h1 h1 - 1.0 5 he he he he he he - 1.0 5 kr kr kr kr kr kr - 1.0 5 n1n n1n n1n n1n n1n n1n - 1.0 5 n1o n1o n1o n1o n1o n1o - 1.0 9 n1z n1z n1t n1t n1t n1t - 1.0 4 n2= n2= n2= n2= n2= n2= - 1.0 5 n2o n2o n2o n2o n2o n2o - 1.0 9 n2t n2t n2t n2t n2t n2t - 1.0 9 n2z n2z n2z n2z n2z n2z - 1.0 7 n3m n3m n3m n3m n3m n3m - 1.0 6 n3o n3o n3o n3o n3o n3o - 1.0 5 ne ne ne ne ne ne - 1.0 5 o1= o1= o1= o1= o1= o1= - 1.0 5 o1=* o1=* o1= o1= o1= o1= - 1.0 6 o12 o12 o1= o1= o1= o1= - 1.0 5 o1c o1c o1c o1c o1c o1c - 1.0 5 o1n o1n o1n o1n o1n o1n - 1.0 5 o1o o1o o1o o1o o1o o1o - 1.0 2 o2 o2 o2 o2 o2 o2 - 1.0 3 o2h o2h o2h o2 o2 o2 - 1.0 3 o2e o2e o2e o2 o2 o2 - 1.0 6 o2n o2n o2n o2n o2 o2 - 1.0 7 o2s o2s o2e o2 o2 o2 - 1.0 2 o2z o2z o2z o2z o2z o2z - 1.0 4 p4= p4= p4= p4= p4= p4= - 1.0 5 s1= s1= s1= s1= s1= s1= - 1.0 5 s2= s2= s2= s2= s2= s2= - 1.0 2 si4 si4 si4 si4 si4 si4 - 1.0 2 si4c si4c si4 si4 si4 si4 - 1.0 5 xe xe xe xe xe xe - - -#quartic_bond compass - -> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 - -!Ver Ref I J R0 K2 K3 K4 -!---- --- ---- ---- ------- -------- --------- -------- - 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345 - 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628 - 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173 - 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100 - 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000 - 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067 - 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655 - 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655 - 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655 - 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142 - 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142 - 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446 - 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000 - 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160 - 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330 - 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490 - 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840 - 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190 - 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080 - 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460 - 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310 - 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190 - 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200 - 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296 - 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629 - 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900 - 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298 - 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811 - 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753 - 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735 - 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918 - 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604 - 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597 - 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420 - 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142 - 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318 - 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218 - 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000 - 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231 - 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300 - 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310 - 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362 - 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810 - 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242 - 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049 - 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804 - 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049 - 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681 - 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787 - 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659 - 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135 - 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685 - 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084 - 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000 - - -#quartic_angle compass - -> Delta = Theta - Theta0 -> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 - -!Ver Ref I J K Theta0 K2 K3 K4 -!---- --- ---- ---- ---- -------- ------- -------- -------- - 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000 - 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000 - 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000 - 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000 - 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379 - 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000 - 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583 - 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290 - 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318 - 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331 - 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785 - 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814 - 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814 - 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274 - 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000 - 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000 - 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838 - 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006 - 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710 - 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000 - 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729 - 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681 - 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000 - 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070 - 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000 - 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000 - 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460 - 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000 - 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000 - 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430 - 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000 - 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 - 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 - 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700 - 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200 - 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280 - 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460 - 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290 - 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090 - 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900 - 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660 - 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730 - 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360 - 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270 - 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990 - 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740 - 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120 - 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020 - 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960 - 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210 - 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890 - 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710 - 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520 - 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000 - 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000 - 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005 - 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261 - 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020 - 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434 - 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006 - 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129 - 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215 - 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708 - 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164 - 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729 - 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838 - 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215 - 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710 - 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000 - 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944 - 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506 - 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405 - 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818 - 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920 - 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257 - 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673 - 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000 - 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802 - 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871 - 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000 - 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022 - 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033 - 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023 - 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033 - 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000 - 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000 - 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000 - 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442 - 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172 - 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000 - 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000 - 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000 - 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000 - 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000 - -#bond-bond compass - -> E = K(b,b') * (R - R0) * (R' - R0') - -!Ver Ref I J K K(b,b') -!---- --- ---- ---- ---- ------- - 1.0 1 c3a c3a c3a 68.2856 - 1.0 1 c3a c3a c4 12.0676 - 1.0 1 c3a c3a h1 1.0795 - 1.0 1 c3a c4 h1 2.9168 - 1.0 1 c4 c4 h1 3.3872 - 1.0 1 h1 c4 h1 5.3316 - 1.1 2 h1 c4 si4 6.3820 - 1.0 2 h1 o2z si4 6.3820 - 1.0 2 si4 o2z si4 41.1143 - 1.0 2 c4 si4 o2z 5.4896 - 1.0 2 h1 si4 o2z 11.6183 - 1.0 2 o2z si4 o2z 41.1143 - 1.0 3 c3a c3a o2 48.4754 - 1.0 3 h1 c3a o2 4.5800 - 1.0 3 c4 c4 o2 11.4318 - 1.0 3 h1 c4 o2 23.1979 - 1.0 3 o2 c4 o2 8.2983 - 1.0 3 c3a o2 h1 20.6577 - 1.0 3 c4 o2 c4 -7.1131 - 1.0 3 c4 o2 h1 -9.6879 - 1.0 4 c4 c4 n2= 22.7100 - 1.0 4 h1 c4 n2= 5.6640 - 1.0 4 h1 c4 p4= 1.0500 - 1.0 4 c4 n2= h1 12.5630 - 1.0 4 h1 n2= h1 1.4570 - 1.0 4 h1 n2= p4= -18.2870 - 1.0 4 p4= n2= p4= 20.0000 - 1.0 4 c4 p4= c4 6.2460 - 1.0 4 c4 p4= h1 3.8820 - 1.0 4 c4 p4= n2= 1.0720 - 1.0 4 h1 p4= h1 20.0000 - 1.0 4 h1 p4= n2= 12.5700 - 1.0 4 n2= p4= n2= 20.0000 - 1.0 5 o1= c2= o1= 275.4350 - 1.0 5 s1= c2= s1= 100.7369 - 1.0 5 o1= n2o o1= 20.0000 - 1.0 5 o1= s2= o1= 20.0000 - 1.0 6 c3a c3a n3o 21.0495 - 1.0 6 c4 c4 o2n 11.4318 - 1.0 6 h1 c4 n3o 3.3770 - 1.0 6 h1 c4 o2n 23.1979 - 1.0 6 c3a n3o o1= 93.7948 - 1.0 6 o2n n3o o1= 80.0000 - 1.0 6 c4 n3o o1= 48.1403 - 1.0 6 h1 n3o o1= 14.8226 - 1.0 6 o1= n3o o1= 265.7106 - 1.0 7 c3' o2 c3a 69.5999 - 1.0 7 c3' c4 h1 2.2522 - 1.0 7 c3' n3m c3' 25.9530 - 1.0 7 c3a c4 o2 0.0000 - 1.0 7 c3a o2 c3a 0.0000 - 1.0 7 c3' c3a c3a 37.8749 - 1.0 7 c3a c3' n3m 0.0000 - 1.0 7 c3a c3' o1= 116.9445 - 1.0 7 c3a c3a n3m 37.8749 - 1.0 7 c3a n3m c3' 0.0000 - 1.0 7 o1= c3' o2 210.1813 - 1.0 7 c4 c3' o1= 77.5201 - 1.0 7 c4 c3' o2 19.1069 - 1.0 7 n3m c3' o1= 138.4954 - 1.0 9 h1 n2z n2t 14.9026 - 1.0 9 n2z n2t n1t 204.9909 - 1.0 9 n2t n2z c4 84.2075 - 1.0 9 n2z c4 h1 18.4621 - 1.0 9 n2z c4 c4 36.9309 - 1.0 10 h1 c4 si4 1.6561 - 1.0 10 c3a c3a si4 21.3938 - 1.0 10 c3a si4 h1 3.9264 - 1.0 10 c4 si4 c4 3.7419 - 1.0 10 c4 si4 h1 3.9340 - 1.0 10 c4 si4 si4 2.3030 - 1.0 10 h1 si4 h1 4.6408 - 1.0 10 h1 si4 si4 3.5172 - 1.0 10 si4 si4 si4 6.0704 - - -#bond-bond_1_3 compass - -> E = K(b,b') * (R - R0) * (R' - R0') - -!Ver Ref I J K L K(b,b') -!--- --- ----- ----- ----- ----- -------- - 1.0 1 c3a c3a c3a c3a 53.0000 - 1.0 1 c3a c3a c3a c4 2.5085 - 1.0 1 c3a c3a c3a h1 -6.2741 - 1.0 1 c4 c3a c3a h1 0.8743 - 1.0 1 h1 c3a c3a h1 -1.7077 - 1.0 1 c3a c3a c4 h1 -3.4826 - 1.0 3 c3a c3a c3a o2 -2.2436 - 1.0 3 h1 c3a c3a o2 -2.0517 - 1.0 3 c3a c3a o2 h1 1.1590 - - -#bond-angle compass - -> E = K * (R - R0) * (Theta - Theta0) - -!Ver Ref I J K K(b,theta) K(b',theta) -!---- --- ---- ---- ---- ---------- ----------- - 1.0 1 c3a c3a c3a 28.8708 - 1.0 1 c3a c3a c4 31.0771 47.0579 - 1.0 1 c3a c3a h1 20.0033 24.2183 - 1.0 1 c3a c4 h1 26.4608 11.7717 - 1.0 1 c4 c4 c4 8.0160 - 1.0 1 c4 c4 h1 20.7540 11.4210 - 1.0 1 h1 c4 h1 18.1030 - 1.0 2 h1 o2z si4 18.0902 31.0726 - 1.0 2 si4 o2z si4 28.6686 - 1.0 2 c4 si4 o2z 6.4278 20.5669 - 1.0 2 h1 si4 o2z 6.4278 20.5669 - 1.0 2 o2z si4 o2z 23.4380 - 1.0 3 c3a c3a o2 58.4790 107.6806 - 1.0 3 c4 c4 o2 2.6868 20.4033 - 1.0 3 h1 c4 o2 4.6189 55.3270 - 1.0 3 c3a o2 h1 53.8614 23.9224 - 1.0 3 c4 o2 c4 -2.8112 - 1.0 3 c4 o2 h1 28.5800 18.9277 - 1.0 4 c4 c4 n2= 19.2440 59.4220 - 1.0 4 h1 c4 n2= 6.4070 46.3730 - 1.0 4 h1 c4 p4= 19.8120 16.9400 - 1.0 4 c4 n2= h1 18.4860 7.8370 - 1.0 4 h1 n2= h1 8.4900 - 1.0 4 h1 n2= p4= 40.0630 90.7910 - 1.0 4 c4 p4= c4 12.8050 - 1.0 4 c4 p4= h1 11.1260 -19.4700 - 1.0 4 c4 p4= n2= -7.1280 26.3530 - 1.0 4 h1 p4= n2= -24.3830 72.9250 - 1.0 5 o1= n2o o1= -50.0000 - 1.0 5 o1= s2= o1= 45.0585 - 1.0 6 c3a c3a n3o 30.5211 59.8025 - 1.0 6 c4 c4 o2n 2.6868 20.4033 - 1.0 6 h1 c4 n3o 12.2491 30.5314 - 1.0 6 h1 c4 o2n 4.6189 55.3270 - 1.0 6 c3a n3o o1= 40.3757 92.1955 - 1.0 6 c4 n3o o1= 27.2141 93.9927 - 1.0 6 h1 n3o o1= -8.6275 58.6036 - 1.0 6 o1= n3o o1= 95.6936 - 1.0 7 c3' o2 c4 21.5366 -16.6748 - 1.0 7 c3' c4 h1 15.5988 14.6287 - 1.0 7 c3' n3m c3' 20.0533 - 1.0 7 c3' c3a c3a 23.6977 45.8865 - 1.0 7 c3a c3a n3m 35.8865 53.6977 - 1.0 7 c3a c3' o1= 72.8758 76.1093 - 1.0 7 o1= c3' o2 79.4497 57.0987 - 1.0 7 c4 c3' o1= 31.8455 46.6613 - 1.0 7 c4 c3' o2 1.3435 4.6978 - 1.0 7 n3m c3' o1= 62.7124 52.4045 - 1.0 9 h1 n2z n2t 37.4419 141.1218 - 1.0 9 n2z n2t n1t 25.5611 1.2222 - 1.0 9 n2t n2z c4 195.9722 88.2679 - 1.0 9 n2z c4 h1 61.9652 3.3182 - 1.0 9 n2z c4 c4 67.8888 34.8803 - 1.0 10 c3a c3a si4 14.5831 23.7679 - 1.0 10 h1 c4 si4 16.6908 18.2764 - 1.0 10 c3a si4 h1 22.5947 8.7811 - 1.0 10 c4 si4 c4 18.5805 - 1.0 10 c4 si4 h1 13.3961 7.4104 - 1.0 10 c4 si4 si4 16.9455 11.4377 - 1.0 10 h1 si4 h1 9.3467 - 1.0 10 h1 si4 si4 5.6630 2.0706 - 1.0 10 si4 si4 si4 8.9899 - - -#torsion_3 compass - -> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } - -!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 -!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ - 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 - 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 - 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 - 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 - 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 - 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 - 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 - 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 - 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 - 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 - 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 - 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 - 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0 - 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0 - 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0 - 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0 - 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0 - 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 - 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 - 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 - 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 - 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 - 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 - 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 - 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 - 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 - 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0 - 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0 - 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 - 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 - 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 - 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 - 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 - 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 - 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 - 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 - 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 - 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0 - 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0 - 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0 - 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0 - 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0 - 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 - 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 - 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 - 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 - 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0 - 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0 - 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 - 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0 - 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 - 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 - 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 - 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 - 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 - 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 - 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 - 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 - 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0 - 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 - 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 - 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0 - 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0 - 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0 - 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 - 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 - 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0 - 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 - 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 - 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 - - -#end_bond-torsion_3 compass - -> E = (R - R0) * -> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } - -! LEFT RIGHT -! ------------------------------- ------------------------------- -!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) -!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- - 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000 - 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 - 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 - 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000 - 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 - 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000 - 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 - 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777 - 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 - 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 - 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 - 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 - 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 - 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609 - 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 - 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 - 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 - 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 - 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 - 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 - 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 - 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 - 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 - 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439 - 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268 - - -#middle_bond-torsion_3 compass - -> E = (R - R0) * -> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } - -!Ver Ref I J K L F(1) F(2) F(3) -!---- --- ---- ---- ---- ---- -------- ------- ------- - 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000 - 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000 - 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000 - 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000 - 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 - 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010 - 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 - 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000 - 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138 - 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864 - 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000 - 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000 - 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132 - 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868 - 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750 - 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364 - 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175 - 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485 - 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101 - 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889 - 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000 - 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770 - 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300 - 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070 - 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000 - 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000 - 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784 - 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333 - 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118 - 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000 - 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000 - 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202 - 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842 - 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000 - 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934 - 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000 - 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000 - 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000 - 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146 - 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906 - 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909 - 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941 - 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302 - - -#angle-torsion_3 compass - -> E = (Theta - Theta0) * -> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } - -! LEFT RIGHT -! ------------------------------- ------------------------------- -!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) -!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- - 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000 - 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 - 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 - 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000 - 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 - 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389 - 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 - 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466 - 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 - 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 - 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 - 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 - 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 - 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673 - 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 - 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 - 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 - 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 - 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 - 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 - 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 - 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 - 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 - 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 - 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 - 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 - 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 - 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 - 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 - 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 - 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 - 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800 - 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071 - 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 - 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 - 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 - 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 - - -#wilson_out_of_plane compass - -> E = K * (Chi - Chi0)^2 - -!Ver Ref I J K L K Chi0 -!---- --- ---- ---- ---- ---- ------- ---- - 1.0 1 c3a c3a c3a c3a 7.1794 0.0 - 1.0 1 c3a c3a c3a c4 7.8153 0.0 - 1.0 1 c3a c3a c3a h1 4.8912 0.0 - 1.0 3 c3a c3a c3a o2 13.0421 0.0 - 1.0 4 c3a c3a c3a n2= 8.0000 0.0 - 1.0 4 c3a c3a c3a p4= 6.7090 0.0 - 1.0 6 c3a c3a c3a n3o 0.9194 0.0 - 1.0 6 c3a n3o o1= o1= 36.2612 0.0 - 1.0 6 c4 n3o o1= o1= 44.3062 0.0 - 1.0 6 h1 n3o o1= o1= 38.5581 0.0 - 1.0 6 o1= n3o o1= o2 45.0000 0.0 - 1.0 7 c3' c3' n3m c3a 0.0000 0.0 - 1.0 7 c3' c3a c3a c3a 17.0526 0.0 - 1.0 7 c3' n3m c3' c3a 0.0000 0.0 - 1.0 7 c3a c3a n3m c3a 17.0526 0.0 -!1.0 7 c3a c3a c3a n3m 17.0526 0.0 - 1.0 7 c3a c3' n3m o1= 30.0000 0.0 -!1.0 7 c3a c3a c3' c3a 17.0526 0.0 -!1.0 7 c3a c3' o1= n3m 30.0000 0.0 - 1.0 7 c3a o1= c3' n3m 30.0000 0.0 - 1.0 7 c4 c3' o2 o1= 46.9264 0.0 - 1.0 10 c3a c3a si4 c3a 5.3654 0.0 - - -#angle-angle compass - -> E = K * (Theta - Theta0) * (Theta' - Theta0') - -! J' I' K' -!Ver Ref I J K K -!---- --- ---- ---- ---- ---- ------- - 1.0 1 c3a c3a c3a c3a 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 - 1.0 1 c3a c3a h1 c3a 0.0000 - 1.0 1 c4 c4 c3a h1 2.0403 - 1.0 1 h1 c4 c3a h1 3.0118 - 1.0 1 c3a c4 c4 h1 -1.8202 - 1.0 1 c4 c4 c4 c4 -0.1729 - 1.0 1 c4 c4 c4 h1 -1.3199 - 1.0 1 h1 c4 c4 h1 -0.4825 - 1.0 1 c3a c4 h1 c4 1.0827 - 1.0 1 c3a c4 h1 h1 2.3794 - 1.0 1 c4 c4 h1 c4 0.1184 - 1.0 1 c4 c4 h1 h1 0.2738 - 1.0 1 h1 c4 h1 h1 -0.3157 - 1.0 3 c3a c3a c3a o2 0.0000 - 1.0 3 c3a c3a o2 c3a 0.0000 - 1.0 3 c4 c4 c4 o2 -0.8330 - 1.0 3 h1 c4 c4 o2 2.5926 - 1.0 3 c4 c4 h1 o2 3.9177 - 1.0 3 h1 c4 h1 o2 2.4259 - 1.0 3 c4 c4 o2 c4 -3.5744 - 1.0 3 c4 c4 o2 h1 0.1689 - 1.0 3 h1 c4 o2 h1 2.1283 - 1.0 4 h1 c4 c4 n2= 1.0910 - 1.0 4 c4 c4 h1 n2= 2.7530 - 1.0 4 h1 c4 h1 n2= 1.7680 - 1.0 4 c4 c4 n2= h1 -1.3060 - 1.0 4 h1 c4 n2= h1 -2.9470 - 1.0 7 h1 c4 c3' o2 4.7955 - 1.0 7 c3' c4 h1 h1 -1.7653 - 1.0 11 h1 c4 c3' h1 0.0 - 1.0 10 h1 c4 h1 si4 0.0000 - 1.0 10 h1 c4 si4 h1 2.2050 - 1.0 10 c4 si4 c4 h1 3.3827 - 1.0 10 c4 si4 c4 si4 1.3465 - 1.0 10 h1 si4 c4 h1 4.6809 - 1.0 10 si4 si4 c4 si4 -5.6849 - 1.0 10 c4 si4 h1 c4 2.7963 - 1.0 10 c4 si4 h1 h1 4.4559 - 1.0 10 c4 si4 h1 si4 3.4758 - 1.0 10 h1 si4 h1 h1 2.0665 - 1.0 10 si4 si4 h1 si4 3.4924 - 1.0 10 c4 si4 si4 c4 2.0805 - 1.0 10 c4 si4 si4 h1 -2.9623 - 1.0 10 c4 si4 si4 si4 4.5272 - 1.0 10 h1 si4 si4 h1 1.6082 - 1.0 10 si4 si4 si4 h1 4.1996 - - -#angle-angle-torsion_1 compass - -> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) - -!Ver Ref I J K L K(Ang,Ang,Tor) -!---- --- ---- ---- ---- ---- -------------- - 1.0 1 c3a c3a c3a c3a 0.0000 - 1.0 1 c3a c3a c3a c4 -14.4097 - 1.0 1 c3a c3a c3a h1 -4.8141 - 1.0 1 c4 c3a c3a h1 4.4444 - 1.0 1 h1 c3a c3a h1 0.3598 - 1.0 1 c3a c3a c4 h1 -5.8888 - 1.0 1 c4 c4 c4 c4 -22.0450 - 1.0 1 c4 c4 c4 h1 -16.1640 - 1.0 1 h1 c4 c4 h1 -12.5640 - 1.0 3 c3a c3a c3a o2 -21.0247 - 1.0 3 h1 c3a c3a o2 4.2296 - 1.0 3 c3a c3a o2 h1 -4.6072 - 1.0 3 c4 c4 c4 o2 -29.0420 - 1.0 3 h1 c4 c4 o2 -20.2006 - 1.0 3 o2 c4 c4 o2 -14.0484 - 1.0 3 c4 c4 o2 c4 -19.0059 - 1.0 3 c4 c4 o2 h1 -12.1038 - 1.0 3 h1 c4 o2 c4 -16.4438 - 1.0 3 h1 c4 o2 h1 -10.5093 - 1.0 4 c4 c4 c4 n2= 0.0000 - 1.0 4 h1 c4 c4 n2= -27.5060 - 1.0 4 c4 c4 n2= h1 -8.8980 - 1.0 4 h1 c4 n2= h1 -9.6280 - 1.0 4 h1 c4 p4= c4 -25.5460 - 1.0 4 h1 c4 p4= h1 -16.0180 - 1.0 4 h1 c4 p4= n2= -19.9340 - 1.0 4 h1 n2= p4= c4 -11.1020 - 1.0 4 h1 n2= p4= h1 -3.7880 - 1.0 6 c3a c3a c3a n3o -34.9681 - 1.0 6 h1 c3a c3a n3o 2.1508 - 1.0 6 c3a c3a n3o o1= -18.0436 - 1.0 6 h1 c4 n3o o1= -16.2615 - 1.0 7 o1= c3' n3m c3' -3.3556 - 1.0 7 c4 c4 o2 c3' -15.7082 - 1.0 7 h1 c4 o2 c3' -13.1500 - 1.0 7 c4 c3' o2 c4 -12.2070 - 1.0 7 o1= c3' o2 c4 -32.9368 - 1.0 7 o1= c3' c4 h1 -23.1923 - 1.0 7 o2 c3' c4 h1 -13.9734 - 1.0 10 c4 si4 c4 h1 -17.5802 - 1.0 10 h1 si4 c4 h1 -12.9341 - 1.0 10 h1 c4 si4 si4 -13.3679 - 1.0 10 c4 si4 si4 h1 -16.9141 - 1.0 10 h1 si4 si4 h1 -10.8232 - 1.0 10 h1 si4 si4 si4 -12.2900 - - -#nonbond(9-6) compass - -> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] -> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) -> -> eps(ij) = 2 sqrt(eps(i) * eps(j)) * -> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] - -@combination sixth-power -@type r-eps - -!Ver Ref I r eps -!---- --- ---- --------- --------- - 1.0 1 c3a 3.9150 0.0680 - 1.0 1 c4 3.8540 0.0620 - 1.0 1 c43 3.8540 0.0400 - 1.0 1 c44 3.8540 0.0200 - 1.0 1 h1 2.8780 0.0230 - 1.0 2 o2z 3.3000 0.0800 - 1.0 2 si4 4.4050 0.1980 - 1.0 2 si4c 4.2900 0.1310 - 1.0 3 c4o 3.8150 0.0680 - 1.0 3 h1o 1.0870 0.0080 - 1.0 3 o2 3.3000 0.0800 - 1.0 3 o2e 3.3000 0.1200 - 1.0 3 o2h 3.5800 0.0960 - 1.0 4 n2= 3.8300 0.0960 - 1.0 4 p4= 4.2950 0.0650 - 1.0 5 he 2.9000 0.0050 - 1.0 5 ne 3.2000 0.0550 - 1.0 5 ar 3.8800 0.2000 - 1.0 5 kr 4.3000 0.2800 - 1.0 5 xe 4.2600 0.3900 - 1.0 5 h1h 1.4210 0.0216 - 1.0 5 n1n 3.8008 0.0598 - 1.0 5 c1o 4.0120 0.0530 - 1.0 5 o1o 3.4758 0.0780 - 1.0 5 o1c 3.6020 0.0850 - 1.0 5 n1o 3.4600 0.1280 - 1.0 5 o1n 3.3000 0.1560 - 1.0 5 c2= 3.9150 0.0680 - 1.0 5 s2= 4.0470 0.1250 - 1.0 5 n2o 3.5290 0.3330 - 1.0 5 o1= 3.4300 0.1920 - 1.0 5 o1=* 3.3600 0.0670 - 1.0 5 s1= 4.0070 0.3130 - 1.0 6 n3o 3.7600 0.0480 - 1.0 6 o12 3.4000 0.0480 - 1.0 6 o2n 3.6500 0.2000 - 1.0 7 c3' 3.9000 0.0640 - 1.0 7 n3m 3.7200 0.1500 - 1.0 7 o2s 3.3000 0.0960 - 1.1 8 c4o 3.8700 0.0748 - 1.1 8 c41o 3.8700 0.1080 - 1.1 8 c43o 3.6700 0.0498 - 1.0 9 c4z 3.6500 0.0800 - 1.0 9 n1z 3.5200 0.0850 - 1.0 9 n2t 3.3000 0.0500 - 1.0 9 n2z 3.4000 0.1200 - - -#bond_increments compass - -!Ver Ref I J DeltaIJ DeltaJI -!---- --- ---- ---- ------- ------- - 1.0 1 c3a c3a 0.0000 0.0000 - 1.0 1 c3a c4 0.0000 0.0000 - 1.0 1 c3a h1 -0.1268 0.1268 - 1.0 1 c4 c4 0.0000 0.0000 - 1.0 1 c4 h1 -0.0530 0.0530 - 1.0 2 o2z si4 -0.2225 0.2225 - 1.0 3 c3a o2e 0.0420 -0.0420 - 1.0 3 c3a o2h 0.0420 -0.0420 - 1.0 3 c4 o2e 0.1600 -0.1600 - 1.0 3 c4 o2h 0.1600 -0.1600 - 1.0 3 h1 o2 0.4200 -0.4200 - 1.0 3 h1 o2h 0.4200 -0.4200 - 1.0 4 c3a n2= 0.1990 -0.1990 - 1.0 4 c3a p4= -0.0600 0.0600 - 1.0 4 c4 n2= 0.3450 -0.3450 - 1.0 4 c4 p4= -0.0500 0.0500 - 1.0 4 cl1p p4= -0.1200 0.1200 - 1.0 4 f1p p4= -0.1800 0.1800 - 1.0 4 h1 n2= 0.3280 -0.3280 - 1.0 4 h1 p4= -0.0500 0.0500 - 1.0 4 n2= n2= 0.0000 0.0000 - 1.0 4 n2= n3 0.0250 -0.0250 - 1.0 4 n2= o2 -0.0430 0.0430 - 1.0 4 n2= p4= -0.3500 0.3500 - 1.0 4 n3 p4= -0.1200 0.1200 - 1.0 4 o2 p4= -0.1400 0.1400 - 1.0 5 c1o o1c -0.0203 0.0203 - 1.0 5 c2= o1= 0.4000 -0.4000 - 1.0 5 c2= s1= 0.0258 -0.0258 - 1.0 5 n2o o1= 0.0730 -0.0730 - 1.0 5 h1h h1h 0.0000 0.0000 - 1.0 5 n1n n1n 0.0000 0.0000 - 1.0 5 n1o o1n 0.0288 -0.0288 - 1.0 5 o1= s2= -0.2351 0.2351 - 1.0 5 o1o o1o 0.0000 0.0000 - 1.0 6 c3a n3o 0.2390 -0.2390 - 1.0 6 c4 n3o 0.2100 -0.2100 - 1.0 6 c4 o2n 0.3170 -0.3170 - 1.0 6 h1 n3o 0.1880 -0.1880 - 1.0 6 n3o o1= 0.4280 -0.4280 - 1.0 6 n3o o2n 0.0010 -0.0010 - 1.0 7 c3' o2e 0.1120 -0.1120 - 1.0 7 c3' c4 0.0000 0.0000 - 1.0 7 c3' o1= 0.4500 -0.4500 - 1.0 7 c3' c3a 0.0350 -0.0350 - 1.0 7 c3' n3m 0.0000 0.0000 - 1.0 7 c3a n3m 0.0950 -0.0950 - 1.1 8 h1 o2h 0.4100 -0.4100 - 1.0 9 n2z c4 -0.3110 0.3110 - 1.0 9 n2z h1 -0.3350 0.3350 - 1.0 9 n2t n1t 0.3860 -0.3860 - 1.0 9 n2t n2z 0.2470 -0.2470 - 1.0 10 c3a si4 -0.1170 0.1170 - 1.0 10 c4 si4 -0.1350 0.1350 - 1.0 10 h1 si4 -0.1260 0.1260 - -#templates compass - -type: ? - ! anything - template: (>*) -end_type - -type: ar - ! Argon atom - template: (>Ar) -end_type - -type:c1o - ! Carbon in CO - template: [>C[~O]] -end_type - -type:c2= - ! Carbon in =C= (e.g. CO2, CS2) - template: [>C[~*][~*]] -end_type - -type:c3' - ! Carbonyl carbon [one polar substituent such as O,N] - ! e.g. amide, acid and ester - template: (>C (~O) (~*) (~*)) - atom_test:1 - hybridization:sp2 - end_test - atom_test:3 - allowed_elements: C, H - end_test - atom_test:4 - allowed_elements: O, N - end_test -end_type - -type:c3a - ! SP2 aromatic carbon - template:(>C(~*)(~*)(~*)) - atom_test:1 - hybridization: SP2 - aromaticity:AROMATIC - end_test -end_type - -type:c3a - ! Transferred from pcff - may not be required. - ! This is used for aromatic carbons that fail the aromaticity test because - ! the current ring checker is too lame to figure on a ring with more than - ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict - ! with the above 'c3a' definition. This can be removed when the ring checker - ! is made more robust. - template: [>C(-*)(:*)(:*)] - atom_test:1 - hybridization:SP2 - aromaticity:NON_AROMATIC - end_test -end_type - -type:c4 - ! generic SP3 carbon - template: (>C(-*)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type:c41o - ! Carbon, sp3, in methanol (and dimethyl ether?) - template: [>C(-O(-*))(-H)(-H)(-H)] - atom_test:1 - hybridization:SP3 - end_test - atom_test:3 - allowed_elements:C,H -end_type - -type: c43 - ! sp3 carbon with 1 h and 3 heavy atoms - template: (>C(-H)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - atom_test:3 - disallowed_elements:H - atom_test:4 - disallowed_elements:H - atom_test:5 - disallowed_elements:H - end_test -end_type - -type:c43o - ! Carbon, sp3, in secondary alcohols - template: [>C(-O(-H))(-H)(-C)(-C)] - atom_test:1 - hybridization:SP3 - end_test -end_type - -type: c44 - ! sp3 carbon with four heavy atoms attached - template: (>C(-*)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - atom_test:2 - disallowed_elements:H - atom_test:3 - disallowed_elements:H - atom_test:4 - disallowed_elements:H - atom_test:5 - disallowed_elements:H - end_test -end_type - -type: c4o - ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols) - template: (>C(-O)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type: c4z - ! Carbon, sp3, bonded to -N3 (azides) - template: (>C(-N(~N(~N)))(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type:h1 - ! nonpolar hydrogen - template: (>H (-*) ) - atom_test:2 - allowed_elements:C,Si - end_test -end_type - -type:h1h - ! Hydrogen in H2 - template: [>H[-H]] -end_type - -type:h1o - ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff) - template: (>H(-*)) - atom_test:2 - allowed_elements:O,N,F - end_test -end_type - -type: he - ! Helium atom - template: (>He) -end_type - -type: kr - ! Krypton atom - template: (>Kr) -end_type - -type:n1n - ! Nitrogen in N2 - template: [>N[~N]] -end_type - -type:n1o - ! Nitrogen in NO - template: [>N[~O]] -end_type - -type:n1z - ! Nitrogen, terminal atom in -N3 - template: [>N[~N[~N(~*)]]] -end_type - -type:n2= - ! Nitrogen (in phosphazenes, or generic???) - template: [>N(~*)(~*)] -end_type - -type:n2o - ! Nitrogen in NO2 - template: [>N[~O][~O]] -end_type - -type:n2t - ! Nitrogen, central atom in -N3 - template: [>N[~N][~N(~*)]] -end_type - -type:n2z - ! Nitrogen, first atom in -N3 - template: (>N[~N[~N]](~*)) -end_type - -type: n3m - ! sp3 nitrogen in amides without hydrogen - template: (>N(-C[=O])(-C)(-C)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type: n3o - ! Nitrogen in nitro group - template: (>N[~O][~O](~O(~C))) -end_type - -type: ne - ! Neon atom - template: (>Ne) -end_type - -type:o1= - ! Oxygen in NO2 and SO2 [and carbonyl] - template: (>O(~*)) - atom_test:2 - allowed_elements:N,S,C - end_test -end_type - -type:o1=* - ! Oxygen in CO2 - template: [>O[~C[~O]]] -end_type - -type:o12 - ! Oxygen in nitro group -NO2 - template: [>O[~N[~O](~*)]] -end_type - -type:o1c - ! Oxygen in CO - template: [>O[~C]] -end_type - -type:o1n - ! Oxygen in NO - template: [>O[~N]] -end_type - -type:o1o - ! Oxygen in O2 - template: [>O[~O]] -end_type - -type:o2 - ! Generic oxygen with two bonds attached - template: [>O(~*)(~*)] -end_type - -type:o2e - ! Ether oxygen - template: [>O(-C)(-C)] - atom_test: 1 - aromaticity:NON_AROMATIC - end_test -end_type - -type:o2h - ! Hydroxyl oxygen - template: (>O[-H](~*)) -end_type - -type:o2n - ! Oxygen in nitrates - template: (>O[~N[~O][~O]](~C)) -end_type - -type:o2s - ! Ester oxygen - template: (>O[~C[~O](~*)](~C)) -end_type - -type: o2z - ! Oxygen in siloxanes and zeolites - template: (>O(-Si)(-*) ) - atom_test: 3 - allowed_elements: Si, H - end_test -end_type - -type: p4= - ! Phosphorous [in phosphazenes] - template: (>P(~*)(~*)(~*)(~*)) -end_type - -type:s1= - ! Sulfur in CS2 - template: [>S[~C[~S]]] -end_type - -type:s2= - ! Sulfur in SO2 - template: [>S[~O][~O]] -end_type - -type: si4 - ! Generic silicon with four bonds attached - template: (>Si(-*)(-*)(-*)(-*)) -end_type - -type: si4c - ! A subset of si4, non-hydrogen atom attached [siloxanes??] - template: (>Si(-O)(-*)(-*)(-*)) - atom_test: 3 - allowed_elements: O, C - end_test - atom_test: 4 - allowed_elements: O, C - end_test - atom_test: 5 - allowed_elements: O, C - end_test -end_type - -type: xe - ! Xenon atom - template: (>Xe) -end_type - -precedence: -(? - (ar) - (c1o) - (c2=) - (c3a) (c3') - (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) - (h1) (h1h) (h1o) - (he) - (kr) - (n1n) (n1o) (n1z) - (n2= (n2o) (n2t) (n2z) ) - (n3m) (n3o) - (ne) - (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) - (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) - (p4=) - (s1=) - (s2=) - (si4 (si4c) ) - (xe) -) -end_precedence - - - -#reference 1 -@Author tester -@Date 01-Jun-09 -Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) - -This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that -we neither support this version, nor make any warranty as to the correctness of the parameters. -We have checked the numbers against the literature, but of course there may still be errors, -including errors of interpretation. Also, the current version of COMPASS may well be different -that that originally published. - -If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com - -#reference 2 -@Author tester -@Date 27-Jun-09 -Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) - -#reference 3 -@Author tester -@Date 27-Jun-09 -Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) - -#reference 4 -@Author tester -@Date 30-Jun-09 -Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) - -#reference 5 -@Author tester -@Date 28-Jun-09 -Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) - -#reference 6 -@Author tester -@Date 29-Jun-09 -Parameters for nitrate esters from JPC B104, 2477-89 (2000) - -#reference 7 -@Author tester -@Date 30-Jun-09 -Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) - -#reference 8 -@Author tester -@Date 30-Jun-09 -Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) - -#reference 9 -@Author tester -@Date 30-Jun-09 -Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) - -#reference 10 -@Author tester -@Date 02-Jul-09 -Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_published.lt b/tools/moltemplate/moltemplate/force_fields/compass_published.lt deleted file mode 100644 index 3ec7595f28..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/compass_published.lt +++ /dev/null @@ -1,4148 +0,0 @@ -# This file was generated automatically using: -# msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt - -# This is an incomplete version of the COMPASS force field based on available -# public sources. Parameters for common atoms and many groups are missing -# (for example, sp2 carbons and the NH2 amine group). The commercial version -# of COMPASS is much larger and presumably includes more up to date -# parameters and parameters for a wider range of atom types and molecule types. -# (However files containing those force field parameters have not been publicly -# disclosed.) We would like to thank Materials Design Inc. for collecting -# these force field parameters and making them publicly available. - -# USAGE: You can create molecules using this force-field this way: -# -# MyMolecule inherits COMPASS { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:C1 $mol @atom:c4 0.00 -0.6695 0.000000 0.000000 -# $atom:H11 $mol @atom:h1 0.00 -1.234217 -0.854458 0.000000 -# : : : : : : -# } -# } -# -# You can omit the atom charge in your molecule definition. -# (Partial charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "Data Masses" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - - -COMPASS { - - - # AtomType Mass # "Description" (version, reference) - - write_once("Data Masses") { - @atom:ar 39.944 # Ar, "argon" (ver=1.0, ref=5) - @atom:c3a 12.01115 # C, "aromatic carbon" (ver=1.0, ref=1) - @atom:c1o 12.01115 # C, "carbon in CO" (ver=1.0, ref=5) - @atom:c2= 12.01115 # C, "carbon in CO2 and CS2" (ver=1.0, ref=5) - @atom:c3prime 12.01115 # C, "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7) - @atom:c4 12.01115 # C, "generic sp3 carbon" (ver=1.0, ref=1) - @atom:c41o 12.01115 # C, "carbon, sp3, in methanol" (ver=1.0, ref=8) - @atom:c43o 12.01115 # C, "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8) - @atom:c43 12.01115 # C, "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1) - @atom:c44 12.01115 # C, "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1) - @atom:c4o 12.01115 # C, "alpha carbon" (ver=1.0, ref=3) - @atom:c4z 12.01115 # C, "carbon, sp3, bonded to -N3" (ver=1.0, ref=9) - @atom:h1 1.00797 # H, "nonpolar hydrogen" (ver=1.0, ref=1) - @atom:h1h 1.00797 # H, "hydrogen in H2" (ver=1.0, ref=5) - @atom:h1o 1.00797 # H, "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3) - @atom:he 4.003 # He, "helium" (ver=1.0, ref=5) - @atom:kr 83.8 # Kr, "krypton" (ver=1.0, ref=5) - @atom:n1n 14.0067 # N, "nitrogen in N2" (ver=1.0, ref=5) - @atom:n1o 14.0067 # N, "nitrogen in NO" (ver=1.0, ref=5) - @atom:n1z 14.0067 # N, "nitrogen, terminal atom in -N3" (ver=1.0, ref=5) - @atom:n2= 14.0067 # N, "nitrogen" (ver=1.0, ref=4) - @atom:n2o 14.0067 # N, "nitrogen in NO2" (ver=1.0, ref=5) - @atom:n2t 14.0067 # N, "nitrogen, central atom in -N3" (ver=1.0, ref=9) - @atom:n2z 14.0067 # N, "nitrogen, first atom in -N3" (ver=1.0, ref=9) - @atom:n3m 14.0067 # N, "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7) - @atom:n3o 14.0067 # N, "nitrogen in nitro group" (ver=1.0, ref=6) - @atom:ne 20.183 # Ne, "neon" (ver=1.0, ref=5) - @atom:o1= 15.9994 # O, "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5) - @atom:o1=star 15.9994 # O, "oxygen in CO2" (ver=1.0, ref=5) - @atom:o12 15.9994 # O, "oxygen in nitro group (-NO2)" (ver=1.0, ref=6) - @atom:o1c 15.9994 # O, "oxygen in CO" (ver=1.0, ref=5) - @atom:o1n 15.9994 # O, "oxygen in NO" (ver=1.0, ref=5) - @atom:o1o 15.9994 # O, "oxygen in O2" (ver=1.0, ref=5) - @atom:o2 15.9994 # O, "generic oxygen with two bonds attached" (ver=1.0, ref=2) - @atom:o2e 15.9994 # O, "ether oxygen" (ver=1.0, ref=3) - @atom:o2h 15.9994 # O, "hydroxyl oxygen" (ver=1.0, ref=3) - @atom:o2n 15.9994 # O, "oxygen in nitrates" (ver=1.0, ref=6) - @atom:o2s 15.9994 # O, "ester oxygen" (ver=1.0, ref=7) - @atom:o2z 15.9994 # O, "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2) - @atom:p4= 30.9738 # P, "phosphorous" (ver=1.0, ref=4) - @atom:s1= 32.064 # S, "sulfur in CS2" (ver=1.0, ref=5) - @atom:s2= 32.064 # S, "sulfur in SO2" (ver=1.0, ref=5) - @atom:si4 28.086 # Si, "generic silicon with four bonds attached" (ver=1.0, ref=2) - @atom:si4c 28.086 # Si, "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2) - @atom:xe 131.3 # Xe, "xenon" (ver=1.0, ref=5) - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using abovee are equivalent to the complete - # @atom names used below: - - replace{ @atom:ar @atom:ar,par,bar,aar,dar,iar } - replace{ @atom:c3a @atom:c3a,pc3a,bc3a,ac3a,dc3a,ic3a } - replace{ @atom:c1o @atom:c1o,pc1o,bc1o,ac1o,dc1o,ic1o } - replace{ @atom:c2= @atom:c2=,pc2=,bc2=,ac2=,dc2=,ic2= } - replace{ @atom:c3prime @atom:c3prime,pc3prime,bc3prime,ac3prime,dc3prime,ic3prime } - replace{ @atom:c4 @atom:c4,pc4,bc4,ac4,dc4,ic4 } - replace{ @atom:c41o @atom:c41o,pc41o,bc4,ac4,dc4,ic4 } - replace{ @atom:c43o @atom:c43o,pc43o,bc4,ac4,dc4,ic4 } - replace{ @atom:c43 @atom:c43,pc43,bc4,ac4,dc4,ic4 } - replace{ @atom:c44 @atom:c44,pc44,bc4,ac4,dc4,ic4 } - replace{ @atom:c4o @atom:c4o,pc4o,bc4,ac4,dc4,ic4 } - replace{ @atom:c4z @atom:c4z,pc4z,bc4,ac4,dc4,ic4 } - replace{ @atom:h1 @atom:h1,ph1,bh1,ah1,dh1,ih1 } - replace{ @atom:h1h @atom:h1h,ph1h,bh1h,ah1,dh1,ih1 } - replace{ @atom:h1o @atom:h1o,ph1o,bh1,ah1,dh1,ih1 } - replace{ @atom:he @atom:he,phe,bhe,ahe,dhe,ihe } - replace{ @atom:kr @atom:kr,pkr,bkr,akr,dkr,ikr } - replace{ @atom:n1n @atom:n1n,pn1n,bn1n,an1n,dn1n,in1n } - replace{ @atom:n1o @atom:n1o,pn1o,bn1o,an1o,dn1o,in1o } - replace{ @atom:n1z @atom:n1z,pn1z,bn1t,an1t,dn1t,in1t } - replace{ @atom:n2= @atom:n2=,pn2=,bn2=,an2=,dn2=,in2= } - replace{ @atom:n2o @atom:n2o,pn2o,bn2o,an2o,dn2o,in2o } - replace{ @atom:n2t @atom:n2t,pn2t,bn2t,an2t,dn2t,in2t } - replace{ @atom:n2z @atom:n2z,pn2z,bn2z,an2z,dn2z,in2z } - replace{ @atom:n3m @atom:n3m,pn3m,bn3m,an3m,dn3m,in3m } - replace{ @atom:n3o @atom:n3o,pn3o,bn3o,an3o,dn3o,in3o } - replace{ @atom:ne @atom:ne,pne,bne,ane,dne,ine } - replace{ @atom:o1= @atom:o1=,po1=,bo1=,ao1=,do1=,io1= } - replace{ @atom:o1=star @atom:o1=star,po1=star,bo1=,ao1=,do1=,io1= } - replace{ @atom:o12 @atom:o12,po12,bo1=,ao1=,do1=,io1= } - replace{ @atom:o1c @atom:o1c,po1c,bo1c,ao1c,do1c,io1c } - replace{ @atom:o1n @atom:o1n,po1n,bo1n,ao1n,do1n,io1n } - replace{ @atom:o1o @atom:o1o,po1o,bo1o,ao1o,do1o,io1o } - replace{ @atom:o2 @atom:o2,po2,bo2,ao2,do2,io2 } - replace{ @atom:o2e @atom:o2e,po2e,bo2e,ao2,do2,io2 } - replace{ @atom:o2h @atom:o2h,po2h,bo2h,ao2,do2,io2 } - replace{ @atom:o2n @atom:o2n,po2n,bo2n,ao2n,do2,io2 } - replace{ @atom:o2s @atom:o2s,po2s,bo2e,ao2,do2,io2 } - replace{ @atom:o2z @atom:o2z,po2z,bo2z,ao2z,do2z,io2z } - replace{ @atom:p4= @atom:p4=,pp4=,bp4=,ap4=,dp4=,ip4= } - replace{ @atom:s1= @atom:s1=,ps1=,bs1=,as1=,ds1=,is1= } - replace{ @atom:s2= @atom:s2=,ps2=,bs2=,as2=,ds2=,is2= } - replace{ @atom:si4 @atom:si4,psi4,bsi4,asi4,dsi4,isi4 } - replace{ @atom:si4c @atom:si4c,psi4c,bsi4,asi4,dsi4,isi4 } - replace{ @atom:xe @atom:xe,pxe,bxe,axe,dxe,ixe } - - - - - # --------------- Non-Bonded Interactions: --------------------- - # Syntax: - # pair_coeff AtomType1 AtomType2 pair_style_name parameters... - - write_once("In Settings") { - pair_coeff @atom:*,pc3a,b*,a*,d*,i* @atom:*,pc3a,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=1) - pair_coeff @atom:*,pc4,b*,a*,d*,i* @atom:*,pc4,b*,a*,d*,i* lj/class2/coul/long 0.0620 3.8540 # (ver=1.0, ref=1) - pair_coeff @atom:*,pc43,b*,a*,d*,i* @atom:*,pc43,b*,a*,d*,i* lj/class2/coul/long 0.0400 3.8540 # (ver=1.0, ref=1) - pair_coeff @atom:*,pc44,b*,a*,d*,i* @atom:*,pc44,b*,a*,d*,i* lj/class2/coul/long 0.0200 3.8540 # (ver=1.0, ref=1) - pair_coeff @atom:*,ph1,b*,a*,d*,i* @atom:*,ph1,b*,a*,d*,i* lj/class2/coul/long 0.0230 2.8780 # (ver=1.0, ref=1) - pair_coeff @atom:*,po2z,b*,a*,d*,i* @atom:*,po2z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=2) - pair_coeff @atom:*,psi4,b*,a*,d*,i* @atom:*,psi4,b*,a*,d*,i* lj/class2/coul/long 0.1980 4.4050 # (ver=1.0, ref=2) - pair_coeff @atom:*,psi4c,b*,a*,d*,i* @atom:*,psi4c,b*,a*,d*,i* lj/class2/coul/long 0.1310 4.2900 # (ver=1.0, ref=2) - pair_coeff @atom:*,pc4o,b*,a*,d*,i* @atom:*,pc4o,b*,a*,d*,i* lj/class2/coul/long 0.0748 3.8700 # (ver=1.1, ref=8) - pair_coeff @atom:*,ph1o,b*,a*,d*,i* @atom:*,ph1o,b*,a*,d*,i* lj/class2/coul/long 0.0080 1.0870 # (ver=1.0, ref=3) - pair_coeff @atom:*,po2,b*,a*,d*,i* @atom:*,po2,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=3) - pair_coeff @atom:*,po2e,b*,a*,d*,i* @atom:*,po2e,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.3000 # (ver=1.0, ref=3) - pair_coeff @atom:*,po2h,b*,a*,d*,i* @atom:*,po2h,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.5800 # (ver=1.0, ref=3) - pair_coeff @atom:*,pn2=,b*,a*,d*,i* @atom:*,pn2=,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.8300 # (ver=1.0, ref=4) - pair_coeff @atom:*,pp4=,b*,a*,d*,i* @atom:*,pp4=,b*,a*,d*,i* lj/class2/coul/long 0.0650 4.2950 # (ver=1.0, ref=4) - pair_coeff @atom:*,phe,b*,a*,d*,i* @atom:*,phe,b*,a*,d*,i* lj/class2/coul/long 0.0050 2.9000 # (ver=1.0, ref=5) - pair_coeff @atom:*,pne,b*,a*,d*,i* @atom:*,pne,b*,a*,d*,i* lj/class2/coul/long 0.0550 3.2000 # (ver=1.0, ref=5) - pair_coeff @atom:*,par,b*,a*,d*,i* @atom:*,par,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.8800 # (ver=1.0, ref=5) - pair_coeff @atom:*,pkr,b*,a*,d*,i* @atom:*,pkr,b*,a*,d*,i* lj/class2/coul/long 0.2800 4.3000 # (ver=1.0, ref=5) - pair_coeff @atom:*,pxe,b*,a*,d*,i* @atom:*,pxe,b*,a*,d*,i* lj/class2/coul/long 0.3900 4.2600 # (ver=1.0, ref=5) - pair_coeff @atom:*,ph1h,b*,a*,d*,i* @atom:*,ph1h,b*,a*,d*,i* lj/class2/coul/long 0.0216 1.4210 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn1n,b*,a*,d*,i* @atom:*,pn1n,b*,a*,d*,i* lj/class2/coul/long 0.0598 3.8008 # (ver=1.0, ref=5) - pair_coeff @atom:*,pc1o,b*,a*,d*,i* @atom:*,pc1o,b*,a*,d*,i* lj/class2/coul/long 0.0530 4.0120 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1o,b*,a*,d*,i* @atom:*,po1o,b*,a*,d*,i* lj/class2/coul/long 0.0780 3.4758 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1c,b*,a*,d*,i* @atom:*,po1c,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.6020 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn1o,b*,a*,d*,i* @atom:*,pn1o,b*,a*,d*,i* lj/class2/coul/long 0.1280 3.4600 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1n,b*,a*,d*,i* @atom:*,po1n,b*,a*,d*,i* lj/class2/coul/long 0.1560 3.3000 # (ver=1.0, ref=5) - pair_coeff @atom:*,pc2=,b*,a*,d*,i* @atom:*,pc2=,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=5) - pair_coeff @atom:*,ps2=,b*,a*,d*,i* @atom:*,ps2=,b*,a*,d*,i* lj/class2/coul/long 0.1250 4.0470 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn2o,b*,a*,d*,i* @atom:*,pn2o,b*,a*,d*,i* lj/class2/coul/long 0.3330 3.5290 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1=,b*,a*,d*,i* @atom:*,po1=,b*,a*,d*,i* lj/class2/coul/long 0.1920 3.4300 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1=star,b*,a*,d*,i* @atom:*,po1=star,b*,a*,d*,i* lj/class2/coul/long 0.0670 3.3600 # (ver=1.0, ref=5) - pair_coeff @atom:*,ps1=,b*,a*,d*,i* @atom:*,ps1=,b*,a*,d*,i* lj/class2/coul/long 0.3130 4.0070 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn3o,b*,a*,d*,i* @atom:*,pn3o,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.7600 # (ver=1.0, ref=6) - pair_coeff @atom:*,po12,b*,a*,d*,i* @atom:*,po12,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.4000 # (ver=1.0, ref=6) - pair_coeff @atom:*,po2n,b*,a*,d*,i* @atom:*,po2n,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.6500 # (ver=1.0, ref=6) - pair_coeff @atom:*,pc3prime,b*,a*,d*,i* @atom:*,pc3prime,b*,a*,d*,i* lj/class2/coul/long 0.0640 3.9000 # (ver=1.0, ref=7) - pair_coeff @atom:*,pn3m,b*,a*,d*,i* @atom:*,pn3m,b*,a*,d*,i* lj/class2/coul/long 0.1500 3.7200 # (ver=1.0, ref=7) - pair_coeff @atom:*,po2s,b*,a*,d*,i* @atom:*,po2s,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.3000 # (ver=1.0, ref=7) - pair_coeff @atom:*,pc41o,b*,a*,d*,i* @atom:*,pc41o,b*,a*,d*,i* lj/class2/coul/long 0.1080 3.8700 # (ver=1.1, ref=8) - pair_coeff @atom:*,pc43o,b*,a*,d*,i* @atom:*,pc43o,b*,a*,d*,i* lj/class2/coul/long 0.0498 3.6700 # (ver=1.1, ref=8) - pair_coeff @atom:*,pc4z,b*,a*,d*,i* @atom:*,pc4z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.6500 # (ver=1.0, ref=9) - pair_coeff @atom:*,pn1z,b*,a*,d*,i* @atom:*,pn1z,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.5200 # (ver=1.0, ref=9) - pair_coeff @atom:*,pn2t,b*,a*,d*,i* @atom:*,pn2t,b*,a*,d*,i* lj/class2/coul/long 0.0500 3.3000 # (ver=1.0, ref=9) - pair_coeff @atom:*,pn2z,b*,a*,d*,i* @atom:*,pn2z,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.4000 # (ver=1.0, ref=9) - } #(end of pair_coeffs) - - - - # ---------- Charge By Bond (a.k.a. "bond equivalences") ---------- - - - - write_once("Data Charge By Bond") { - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1260 0.1260 # (ver=1.0, ref=10) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1350 0.1350 # (ver=1.0, ref=10) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1170 0.1170 # (ver=1.0, ref=10) - @atom:*,p*,bn2t,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.2470 -0.2470 # (ver=1.0, ref=9) - @atom:*,p*,bn1t,a*,d*,i* @atom:*,p*,bn2t,a*,d*,i* -0.3860 0.3860 # (ver=1.0, ref=9) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3350 -0.3350 # (ver=1.0, ref=9) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3110 -0.3110 # (ver=1.0, ref=9) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0950 -0.0950 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3prime,a*,d*,i* -0.0350 0.0350 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4500 -0.4500 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1120 -0.1120 # (ver=1.0, ref=7) - @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.0010 -0.0010 # (ver=1.0, ref=6) - @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4280 -0.4280 # (ver=1.0, ref=6) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.1880 -0.1880 # (ver=1.0, ref=6) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.3170 -0.3170 # (ver=1.0, ref=6) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2100 -0.2100 # (ver=1.0, ref=6) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2390 -0.2390 # (ver=1.0, ref=6) - @atom:*,p*,bo1o,a*,d*,i* @atom:*,p*,bo1o,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) - @atom:*,p*,bo1=,a*,d*,i* @atom:*,p*,bs2=,a*,d*,i* -0.2351 0.2351 # (ver=1.0, ref=5) - @atom:*,p*,bn1o,a*,d*,i* @atom:*,p*,bo1n,a*,d*,i* 0.0288 -0.0288 # (ver=1.0, ref=5) - @atom:*,p*,bn1n,a*,d*,i* @atom:*,p*,bn1n,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) - @atom:*,p*,bh1h,a*,d*,i* @atom:*,p*,bh1h,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) - @atom:*,p*,bn2o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.0730 -0.0730 # (ver=1.0, ref=5) - @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bs1=,a*,d*,i* 0.0258 -0.0258 # (ver=1.0, ref=5) - @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4000 -0.4000 # (ver=1.0, ref=5) - @atom:*,p*,bc1o,a*,d*,i* @atom:*,p*,bo1c,a*,d*,i* -0.0203 0.0203 # (ver=1.0, ref=5) - @atom:*,p*,bo2,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1400 0.1400 # (ver=1.0, ref=4) - @atom:*,p*,bn3,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.3500 0.3500 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* -0.0430 0.0430 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn3,a*,d*,i* 0.0250 -0.0250 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=4) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3280 -0.3280 # (ver=1.0, ref=4) - @atom:*,p*,bf1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1800 0.1800 # (ver=1.0, ref=4) - @atom:*,p*,bcl1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3450 -0.3450 # (ver=1.0, ref=4) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0600 0.0600 # (ver=1.0, ref=4) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.1990 -0.1990 # (ver=1.0, ref=4) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* 0.4200 -0.4200 # (ver=1.0, ref=3) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3) - @atom:*,p*,bo2z,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.2225 0.2225 # (ver=1.0, ref=2) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.0530 0.0530 # (ver=1.0, ref=1) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.1268 0.1268 # (ver=1.0, ref=1) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3a,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.4100 -0.4100 # (ver=1.1, ref=8) - } #(end of Charge by Bond (bond equivalences)) - - - - - - # --------------- Bond Interactions: --------------------- - - - # -- Rules for generating (2-body) "bond" interactions: -- - # BondType AtomType1 AtomType2 - - write_once("Data Bonds By Type") { - @bond:c4,n3m @atom:*,bc4,a*,d*,i* @atom:*,bn3m,a*,d*,i* - @bond:si4,si4 @atom:*,bsi4,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:h1,si4 @atom:*,bh1,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:c4,si4 @atom:*,bc4,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:c3a,si4 @atom:*,bc3a,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:h1,n2z @atom:*,bh1,a*,d*,i* @atom:*,bn2z,a*,d*,i* - @bond:c4,n2z @atom:*,bc4,a*,d*,i* @atom:*,bn2z,a*,d*,i* - @bond:n1t,n2t @atom:*,bn1t,a*,d*,i* @atom:*,bn2t,a*,d*,i* - @bond:n2t,n2z @atom:*,bn2t,a*,d*,i* @atom:*,bn2z,a*,d*,i* - @bond:n1t,n1t @atom:*,bn1t,a*,d*,i* @atom:*,bn1t,a*,d*,i* - @bond:c3a,n3m @atom:*,bc3a,a*,d*,i* @atom:*,bn3m,a*,d*,i* - @bond:c3prime,n3m @atom:*,bc3prime,a*,d*,i* @atom:*,bn3m,a*,d*,i* - @bond:c3a,c3prime @atom:*,bc3a,a*,d*,i* @atom:*,bc3prime,a*,d*,i* - @bond:c3prime,o1= @atom:*,bc3prime,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:c3prime,c4 @atom:*,bc3prime,a*,d*,i* @atom:*,bc4,a*,d*,i* - @bond:c3prime,o2e @atom:*,bc3prime,a*,d*,i* @atom:*,bo2e,a*,d*,i* - @bond:n3o,o2n @atom:*,bn3o,a*,d*,i* @atom:*,bo2n,a*,d*,i* - @bond:n3o,o1= @atom:*,bn3o,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:h1,n3o @atom:*,bh1,a*,d*,i* @atom:*,bn3o,a*,d*,i* - @bond:c4,o2n @atom:*,bc4,a*,d*,i* @atom:*,bo2n,a*,d*,i* - @bond:c4,n3o @atom:*,bc4,a*,d*,i* @atom:*,bn3o,a*,d*,i* - @bond:c3a,n3o @atom:*,bc3a,a*,d*,i* @atom:*,bn3o,a*,d*,i* - @bond:c2=,s1= @atom:*,bc2=,a*,d*,i* @atom:*,bs1=,a*,d*,i* - @bond:n2o,o1= @atom:*,bn2o,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:c2=,o1= @atom:*,bc2=,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:o1=,s2= @atom:*,bo1=,a*,d*,i* @atom:*,bs2=,a*,d*,i* - @bond:n1o,o1n @atom:*,bn1o,a*,d*,i* @atom:*,bo1n,a*,d*,i* - @bond:c1o,o1c @atom:*,bc1o,a*,d*,i* @atom:*,bo1c,a*,d*,i* - @bond:o1o,o1o @atom:*,bo1o,a*,d*,i* @atom:*,bo1o,a*,d*,i* - @bond:n1n,n1n @atom:*,bn1n,a*,d*,i* @atom:*,bn1n,a*,d*,i* - @bond:h1h,h1h @atom:*,bh1h,a*,d*,i* @atom:*,bh1h,a*,d*,i* - @bond:o2,p4= @atom:*,bo2,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:n3,p4= @atom:*,bn3,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:n2=,p4= @atom:*,bn2=,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:h1,p4= @atom:*,bh1,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:h1,n2= @atom:*,bh1,a*,d*,i* @atom:*,bn2=,a*,d*,i* - @bond:f1p,p4= @atom:*,bf1p,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:cl1p,p4= @atom:*,bcl1p,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:c4,p4= @atom:*,bc4,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:c4,n2= @atom:*,bc4,a*,d*,i* @atom:*,bn2=,a*,d*,i* - @bond:c3a,p4= @atom:*,bc3a,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:c3a,n2= @atom:*,bc3a,a*,d*,i* @atom:*,bn2=,a*,d*,i* - @bond:h1,o2h @atom:*,bh1,a*,d*,i* @atom:*,bo2h,a*,d*,i* - @bond:c4,o2h @atom:*,bc4,a*,d*,i* @atom:*,bo2h,a*,d*,i* - @bond:c4,o2e @atom:*,bc4,a*,d*,i* @atom:*,bo2e,a*,d*,i* - @bond:c3a,o2h @atom:*,bc3a,a*,d*,i* @atom:*,bo2h,a*,d*,i* - @bond:c3a,o2e @atom:*,bc3a,a*,d*,i* @atom:*,bo2e,a*,d*,i* - @bond:c3a,o2 @atom:*,bc3a,a*,d*,i* @atom:*,bo2,a*,d*,i* - @bond:o2z,si4 @atom:*,bo2z,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:c4,h1 @atom:*,bc4,a*,d*,i* @atom:*,bh1,a*,d*,i* - @bond:c4,c4 @atom:*,bc4,a*,d*,i* @atom:*,bc4,a*,d*,i* - @bond:c3a,h1 @atom:*,bc3a,a*,d*,i* @atom:*,bh1,a*,d*,i* - @bond:c3a,c4 @atom:*,bc3a,a*,d*,i* @atom:*,bc4,a*,d*,i* - @bond:c3a,c3a @atom:*,bc3a,a*,d*,i* @atom:*,bc3a,a*,d*,i* - } # end of "Data Bonds By Type" section - - - - # ------------ Bond Parameters: ---------- - # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/bond_class2.html - - # Syntax: - # bond_coeff BondTypeName BondStyle parameters... - - - write_once("In Settings") { - bond_coeff @bond:c4,n3m class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=10) - bond_coeff @bond:si4,si4 class2 2.3384 114.2164 -140.4212 80.7084 # (ver=1.0, ref=10) - bond_coeff @bond:h1,si4 class2 1.4783 202.7798 -305.3603 280.2685 # (ver=1.0, ref=10) - bond_coeff @bond:c4,si4 class2 1.8995 189.6536 -279.4210 307.5135 # (ver=1.0, ref=10) - bond_coeff @bond:c3a,si4 class2 1.8634 233.2433 -276.8692 161.6659 # (ver=1.0, ref=10) - bond_coeff @bond:h1,n2z class2 1.0221 440.1623 -960.3246 1120.3787 # (ver=1.0, ref=9) - bond_coeff @bond:c4,n2z class2 1.4814 324.4578 -648.9156 757.0681 # (ver=1.0, ref=9) - bond_coeff @bond:n1t,n2t class2 1.1354 1198.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) - bond_coeff @bond:n2t,n2z class2 1.2343 720.3345 -1542.6689 1799.7804 # (ver=1.0, ref=9) - bond_coeff @bond:n1t,n1t class2 1.1354 1337.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) - bond_coeff @bond:c3a,n3m class2 1.3950 344.0452 -652.1208 1022.2242 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,n3m class2 1.3850 359.1591 -558.4730 1146.3810 # (ver=1.0, ref=7) - bond_coeff @bond:c3a,c3prime class2 1.4890 339.3574 -655.7236 670.2362 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,o1= class2 1.2160 823.7948 -1878.7939 2303.5310 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,c4 class2 1.5140 312.3719 -465.8290 473.8300 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,o2e class2 1.3750 368.7309 -832.4784 1274.0231 # (ver=1.0, ref=7) - bond_coeff @bond:n3o,o2n class2 1.4020 300.0000 -1000.0000 2000.0000 # (ver=1.0, ref=6) - bond_coeff @bond:n3o,o1= class2 1.2100 765.0664 -2070.2830 2793.3218 # (ver=1.0, ref=6) - bond_coeff @bond:h1,n3o class2 1.0400 439.9346 -943.7307 1180.9318 # (ver=1.0, ref=6) - bond_coeff @bond:c4,o2n class2 1.4350 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=6) - bond_coeff @bond:c4,n3o class2 1.4740 301.6051 -535.7028 555.0420 # (ver=1.0, ref=6) - bond_coeff @bond:c3a,n3o class2 1.4300 313.8329 -568.6087 600.9597 # (ver=1.0, ref=6) - bond_coeff @bond:c2=,s1= class2 1.5540 559.0065 -1348.6633 1248.8604 # (ver=1.0, ref=5) - bond_coeff @bond:n2o,o1= class2 1.1930 620.0000 -1808.6018 3077.5918 # (ver=1.0, ref=5) - bond_coeff @bond:c2=,o1= class2 1.1600 1161.3421 -2564.5706 3932.8735 # (ver=1.0, ref=5) - bond_coeff @bond:o1=,s2= class2 1.4308 730.8387 -1531.7910 1859.7753 # (ver=1.0, ref=5) - bond_coeff @bond:n1o,o1n class2 1.1506 1147.8362 -3167.7349 5099.5811 # (ver=1.0, ref=5) - bond_coeff @bond:c1o,o1c class2 1.1283 1368.7676 -3157.0007 4247.5298 # (ver=1.0, ref=5) - bond_coeff @bond:o1o,o1o class2 1.2074 846.7150 -2247.1760 3478.9900 # (ver=1.0, ref=5) - bond_coeff @bond:n1n,n1n class2 1.0977 1651.3730 -4069.3178 5984.9629 # (ver=1.0, ref=5) - bond_coeff @bond:h1h,h1h class2 0.7412 414.2185 -805.6549 914.1296 # (ver=1.0, ref=5) - bond_coeff @bond:o2,p4= class2 1.6000 333.0980 -726.6230 924.6200 # (ver=1.0, ref=4) - bond_coeff @bond:n3,p4= class2 1.6780 329.0000 -713.7950 902.9190 # (ver=1.0, ref=4) - bond_coeff @bond:n2=,p4= class2 1.5980 393.0060 -751.4050 767.4310 # (ver=1.0, ref=4) - bond_coeff @bond:h1,p4= class2 1.4300 285.2040 -575.6850 677.8460 # (ver=1.0, ref=4) - bond_coeff @bond:h1,n2= class2 1.0310 540.1120 -1500.2952 2431.0080 # (ver=1.0, ref=4) - bond_coeff @bond:f1p,p4= class2 1.5650 340.0000 -882.3840 1197.9190 # (ver=1.0, ref=4) - bond_coeff @bond:cl1p,p4= class2 2.0000 158.7770 -239.1290 210.0840 # (ver=1.0, ref=4) - bond_coeff @bond:c4,p4= class2 1.8000 218.1400 -329.5110 290.3490 # (ver=1.0, ref=4) - bond_coeff @bond:c4,n2= class2 1.4740 337.0600 -147.3700 213.6330 # (ver=1.0, ref=4) - bond_coeff @bond:c3a,p4= class2 1.7890 197.7020 -332.2510 325.7160 # (ver=1.0, ref=4) - bond_coeff @bond:c3a,n2= class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=4) - bond_coeff @bond:h1,o2h class2 0.9494 540.3633 -1311.8663 2132.4446 # (ver=1.0, ref=3) - bond_coeff @bond:c4,o2h class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) - bond_coeff @bond:c4,o2e class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) - bond_coeff @bond:c3a,o2h class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) - bond_coeff @bond:c3a,o2e class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) - bond_coeff @bond:c3a,o2 class2 1.3768 428.8798 -738.2350 1114.9655 # (ver=1.0, ref=3) - bond_coeff @bond:o2z,si4 class2 1.6400 350.1232 -517.3424 673.7067 # (ver=1.0, ref=2) - bond_coeff @bond:c4,h1 class2 1.1010 345.0000 -691.8900 844.6000 # (ver=1.0, ref=1) - bond_coeff @bond:c4,c4 class2 1.5300 299.6700 -501.7700 679.8100 # (ver=1.0, ref=1) - bond_coeff @bond:c3a,h1 class2 1.0982 372.8251 -803.4526 894.3173 # (ver=1.0, ref=1) - bond_coeff @bond:c3a,c4 class2 1.5010 321.9021 -521.8208 572.1628 # (ver=1.0, ref=1) - bond_coeff @bond:c3a,c3a class2 1.4170 470.8361 -627.6179 1327.6345 # (ver=1.0, ref=1) - } # end of bond_coeff commands - - - # --------------- Angle Interactions: --------------------- - - - # -- Rules for generating (3-body) "angle" interactions: -- - # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2] - - write_once("Data Angles By Type") { - @angle:c3a,o2,c3a,c3a,o2h,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,o2,c3a,c3a,o2e,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,o2,c3a,c3a,o2,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,c4,o2,c3a,c4,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:c3a,c4,o2,c3a,c4,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,o2,c3prime,c3a,o2e,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:o2,c4,o2,o2h,c4,o2h @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:o2,c4,o2,o2h,c4,o2e @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:o2,c4,o2,o2e,c4,o2h @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:o2,c4,o2,o2e,c4,o2e @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:h1,c3a,o2,h1,c3a,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:h1,c3a,o2,h1,c3a,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:h1,c3a,o2,h1,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:h1,si4,si4,h1,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c4,si4,si4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:h1,si4,h1,h1,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,si4,h1,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,si4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,si4,h1,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:h1,c4,si4,h1,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c4,c4,si4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c3a,c3a,si4,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c4,c4,n2z,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* - @angle:h1,c4,n2z,h1,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* - @angle:c4,n2z,n2t,c4,n2z,n2t @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i* - @angle:h1,n2z,n2t,h1,n2z,n2t @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i* - @angle:n1t,n2t,n2z,n1t,n2t,n2z @atom:*,p*,bn1t,an1t,d*,i* @atom:*,p*,bn2t,an2t,d*,i* @atom:*,p*,bn2z,an2z,d*,i* - @angle:n3m,c3prime,o1=,n3m,c3prime,o1= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c4,c3prime,o2,c4,c3prime,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c4,c3prime,o1=,c4,c3prime,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:o1=,c3prime,o2,o1=,c3prime,o2e @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,n3m,c3prime,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:c3a,c3a,n3m,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* - @angle:c3a,c3prime,o1=,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c3a,c3prime,n3m,c3a,c3prime,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* - @angle:c3a,c3a,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:c3prime,c4,h1,c3prime,c4,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3prime,o2,c4,c3prime,o2e,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:o1=,n3o,o2n,o1=,n3o,o2n @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* - @angle:c4,c4,o2n,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* - @angle:c4,o2n,n3o,c4,o2n,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bn3o,an3o,d*,i* - @angle:o1=,n3o,o1=,o1=,n3o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:h1,n3o,o1=,h1,n3o,o1= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c4,n3o,o1=,c4,n3o,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c3a,n3o,o1=,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:h1,c4,o2n,h1,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* - @angle:h1,c4,n3o,h1,c4,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* - @angle:c3a,c3a,n3o,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* - @angle:o1=,s2=,o1=,o1=,s2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bs2=,as2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:o1=,n2o,o1=,o1=,n2o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn2o,an2o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:s1=,c2=,s1=,s1=,c2=,s1= @atom:*,p*,bs1=,as1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bs1=,as1=,d*,i* - @angle:o1=,c2=,o1=,o1=,c2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:o2,p4=,o2,o2,p4=,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:n2=,p4=,o2,n2=,p4=,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:n2=,p4=,n2=,n2=,p4=,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:h1,p4=,o2,h1,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:h1,p4=,n2=,h1,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:h1,p4=,h1,h1,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,p4=,n2=,c4,p4=,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c4,p4=,h1,c4,p4=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,p4=,c4,c4,p4=,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,p4=,o2,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:c3a,p4=,n2=,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c3a,p4=,h1,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,p4=,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:p4=,n2=,p4=,p4=,n2=,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:h1,n2=,p4=,h1,n2=,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:h1,n2=,h1,h1,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,n2=,h1,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:h1,c4,p4=,h1,c4,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:h1,c4,n2=,h1,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c4,c4,n2=,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c3a,c3a,p4=,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:c3a,c3a,n2=,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c4,o2,h1,c4,o2h,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,o2,c4,c4,o2h,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c4,o2,c4,c4,o2e,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,o2,h1,c3a,o2h,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,o2,c4,c3a,o2h,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,o2,c4,c3a,o2e,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:h1,c4,o2,h1,c4,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:h1,c4,o2,h1,c4,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c4,c4,o2,c4,c4,o2h @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:c4,c4,o2,c4,c4,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,c3a,o2,c3a,c3a,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:c3a,c3a,o2,c3a,c3a,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,c3a,o2,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:o2z,si4,o2z,o2z,si4,o2z @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:h1,si4,o2z,h1,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:c4,si4,o2z,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:c3a,si4,o2z,c3a,si4,o2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:si4,o2z,si4,si4,o2z,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:h1,c4,h1,h1,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,c4,h1,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,c4,h1,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,c4,c4,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,c4,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,c3a,h1,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,c3a,c4,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:n3,p4=,o2,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,ao2,d*,i* - @angle:n3,p4=,n3,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:n2=,p4=,n3,X,X,X @atom:*,p*,b*,an2=,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:h1,p4=,n3,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:c3a,p4=,n3,X,X,X @atom:*,p*,b*,ac3a,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:h1,o2,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:c4,o2,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:h1,n3,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:c4,n3,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:h1,o2z,si4,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2z,d*,i* @atom:*,p*,b*,asi4,d*,i* - } # end of "Data Angles By Type" section - - - - # ------- Angle Force Field Parameters: ------- # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/angle_class2.html - - # Syntax: - # angle_coeff AngleTypeName AngleStyle parameters... - - - write_once("In Settings") { - angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 bb 69.5999 1.3768 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 ba 0.0 0.0 1.3768 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 114.2676 24.9501 -19.5949 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 bb 6.0704 2.3384 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 ba 8.9899 8.9899 2.3384 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 112.0893 22.5062 -11.5926 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 bb 3.5172 1.4783 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 ba 5.6630 2.0706 1.4783 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 113.0000 19.4692 -34.3471 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 bb 2.3030 1.8995 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 ba 16.9455 11.4377 1.8995 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 108.6051 32.5415 -8.3164 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 bb 4.6408 1.4783 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 ba 9.3467 9.3467 1.4783 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 112.0977 36.4832 -12.8094 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 bb 3.9340 1.8995 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 ba 13.3961 7.4104 1.8995 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 113.1855 36.2069 -20.3939 20.0172 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 bb 3.7419 1.8995 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 ba 18.5805 18.5805 1.8995 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 109.5932 41.9497 -42.3639 48.1442 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 bb 3.9264 1.8634 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 ba 22.5947 8.7811 1.8634 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 112.0355 28.7721 -13.9523 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 bb 1.6561 1.1010 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 ba 16.6908 18.2764 1.1010 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 112.6700 39.5160 -7.4430 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 bb 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 ba 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 120.0000 30.4689 -23.5439 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 bb 21.3938 1.4170 1.8634 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 ba 14.5831 23.7679 1.4170 1.8634 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 110.9900 77.9387 0.9499 0.0033 # (ver=1.0, ref=9) - angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 bb 36.9309 1.5300 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 ba 34.8803 67.8888 1.5300 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 107.9744 52.7803 0.6615 0.0023 # (ver=1.0, ref=9) - angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 bb 18.4621 1.1010 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 ba 3.3182 61.9652 1.1010 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 113.5017 82.6294 0.9845 0.0033 # (ver=1.0, ref=9) - angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 bb 84.2075 1.4814 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 ba 88.2679 195.9722 1.4814 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 110.0345 55.7635 0.6618 0.0022 # (ver=1.0, ref=9) - angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 bb 14.9026 1.0221 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 ba 37.4419 141.1218 1.0221 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 171.6211 47.7899 0.0000 0.0000 # (ver=1.0, ref=9) - angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 bb 204.9909 1.1354 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 ba 1.2222 25.5611 1.1354 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 121.5420 92.5720 -34.4800 -11.1871 # (ver=1.0, ref=7) - angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 bb 138.4954 1.3850 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 ba 62.7124 52.4045 1.3850 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 100.3182 88.8631 -3.8323 -7.9802 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 bb 19.1069 1.5140 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 ba 1.3435 4.6978 1.5140 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 119.3000 65.1016 -17.9766 0.0000 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 bb 77.5201 1.5140 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 ba 31.8455 46.6613 1.5140 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 118.9855 98.6813 -22.2485 10.3673 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 bb 210.1813 1.2160 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 ba 79.4497 57.0987 1.2160 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 120.0700 47.1131 -32.5592 13.1257 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 bb 0.0000 1.3950 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 ba 0.0 0.0 1.3950 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 120.7640 73.2738 -27.4033 13.3920 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 bb 37.8749 1.4170 1.3950 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 ba 35.8865 53.6977 1.4170 1.3950 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 125.5320 72.3167 -16.0650 2.0818 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 bb 116.9445 1.4890 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 ba 72.8758 76.1093 1.4890 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 108.4400 84.8377 -19.9640 2.7405 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 bb 0.0000 1.4890 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 ba 0.0 0.0 1.4890 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 116.0640 71.2598 -15.8273 2.0506 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 bb 37.8749 1.4170 1.4890 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 ba 45.8865 23.6977 1.4170 1.4890 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 121.9556 76.3105 -26.3166 -17.6944 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 bb 25.9530 1.3850 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 ba 20.0533 20.0533 1.3850 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 107.8594 38.0833 -17.5074 0.0000 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 bb 2.2522 1.5140 1.1010 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 ba 15.5988 14.6287 1.5140 1.1010 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 109.0000 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 bb 0.0 1.3750 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 ba 21.5366 -16.6748 1.3750 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 112.8000 85.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 bb 80.0000 1.2100 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 ba 0.0 0.0 1.2100 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 105.0000 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=6) - angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 bb 11.4318 1.5300 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 ba 2.6868 20.4033 1.5300 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 108.5000 55.7454 -10.0067 -6.2729 # (ver=1.0, ref=6) - angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 bb 0.0 1.4350 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 ba 0.0 0.0 1.4350 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 128.0000 95.1035 -47.4240 -27.9164 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 bb 265.7106 1.2100 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 ba 95.6936 95.6936 1.2100 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 115.7000 53.8034 -14.1991 -11.8708 # (ver=1.0, ref=6) - angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 bb 14.8226 1.0400 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 ba -8.6275 58.6036 1.0400 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 117.5000 64.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) - angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 bb 48.1403 1.4740 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 ba 27.2141 93.9927 1.4740 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 117.7000 63.9404 -18.4524 -14.3129 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 bb 93.7948 1.4300 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 ba 40.3757 92.1955 1.4300 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 bb 23.1979 1.1010 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 ba 4.6189 55.3270 1.1010 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 107.0000 54.9318 -9.1333 -11.5434 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 bb 3.3770 1.1010 1.4740 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 ba 12.2491 30.5314 1.1010 1.4740 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 118.8000 29.2436 -8.8495 -6.6020 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 bb 21.0495 1.4170 1.4300 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 ba 30.5211 59.8025 1.4170 1.4300 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 119.3000 115.2627 -35.6278 -26.1261 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 bb 20.0000 1.4308 1.4308 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 ba 45.0585 45.0585 1.4308 1.4308 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 134.1000 150.0000 -82.1013 -40.0005 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 bb 20.0000 1.1930 1.1930 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 ba -50.0000 -50.0000 1.1930 1.1930 # (ver=1.0, ref=5) - angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 180.0000 48.0000 0.0000 0.0000 # (ver=1.0, ref=5) - angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 bb 100.7369 1.5540 1.5540 # (ver=1.0, ref=5) - angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 ba 0.0 0.0 1.5540 1.5540 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 180.0000 57.1000 0.0000 0.0000 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 bb 275.4350 1.1600 1.1600 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 ba 0.0 0.0 1.1600 1.1600 # (ver=1.0, ref=5) - angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 107.5000 86.7690 -4.5700 -17.8520 # (ver=1.0, ref=4) - angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 bb 0.0 1.6000 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 ba 0.0 0.0 1.6000 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 112.2150 99.9230 -32.0930 -22.8210 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 bb 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 ba 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 125.0000 90.5230 -20.8010 -19.6020 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 103.9780 73.2570 -9.8970 -15.2120 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 bb 0.0 1.4300 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 ba 0.0 0.0 1.4300 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 110.0330 45.9780 -14.0520 -10.3990 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 bb 12.5700 1.4300 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 ba -24.3830 72.9250 1.4300 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 101.4080 39.6950 -5.1340 -8.2270 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 bb 20.0000 1.4300 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 ba 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 119.3000 47.3660 -14.6410 -10.7360 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 bb 1.0720 1.8000 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 ba -7.1280 26.3530 1.8000 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 102.9000 52.0710 -6.4680 -10.7730 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 bb 3.8820 1.8000 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 ba 11.1260 -19.4700 1.8000 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 102.5000 48.2320 -5.7980 -9.9660 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 bb 6.2460 1.8000 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 ba 12.8050 12.8050 1.8000 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 107.3650 71.9770 -10.9430 -15.2900 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 bb 0.0 1.7890 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 ba 0.0 0.0 1.7890 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 109.6000 63.0620 -19.7400 -14.3290 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 bb 0.0 1.7890 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 ba 0.0 0.0 1.7890 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 108.2310 36.1850 -6.4880 -7.6460 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 bb 0.0 1.7890 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 ba 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 110.2310 56.1850 -17.3160 -12.7280 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 bb 0.0 1.7890 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 ba 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 135.0000 23.8680 -8.7360 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 120.0000 26.0680 -8.2980 -5.9430 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 bb -18.2870 1.0310 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 ba 40.0630 90.7910 1.0310 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 110.9100 31.0910 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 bb 1.4570 1.0310 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 ba 8.4900 8.4900 1.0310 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 117.2000 37.2620 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 bb 12.5630 1.4740 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 ba 18.4860 7.8370 1.4740 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 110.8860 33.8300 -7.0430 -7.2460 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 bb 1.0500 1.1010 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 ba 19.8120 16.9400 1.1010 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 107.4990 62.7310 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 bb 5.6640 1.1010 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 ba 6.4070 46.3730 1.1010 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 117.3170 55.2420 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 bb 22.7100 1.5300 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 ba 19.2440 59.4220 1.5300 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 120.0010 47.8410 -15.2290 -10.9070 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 bb 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 ba 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 120.0000 60.0000 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 bb 0.0 1.4170 1.4000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 ba 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 105.8000 52.7061 -12.1090 -9.8681 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 bb -9.6879 1.4200 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 ba 28.5800 18.9277 1.4200 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 108.1900 53.1250 -8.5016 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 bb 20.6577 1.3768 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 ba 53.8614 23.9224 1.3768 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 110.7000 70.3069 -6.9375 0.0000 # (ver=1.0, ref=2) - angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 ba 23.4380 23.4380 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 107.4000 57.6643 -10.6506 4.6274 # (ver=1.0, ref=2) - angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 bb 11.6183 1.4783 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 ba 6.4278 20.5669 1.4783 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) - angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 bb 5.4896 1.8995 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 ba 6.4278 20.5669 1.8995 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) - angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 bb 0.0 1.8634 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 ba 0.0 0.0 1.8634 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 159.0000 8.5000 -13.4188 -4.1785 # (ver=1.0, ref=2) - angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 ba 28.6686 28.6686 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 107.6600 39.6410 -12.9210 -2.4318 # (ver=1.0, ref=1) - angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 bb 5.3316 1.1010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 ba 18.1030 18.1030 1.1010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 110.7700 41.4530 -10.6040 5.1290 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 bb 3.3872 1.5300 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 ba 20.7540 11.4210 1.5300 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 112.6700 39.5160 -7.4430 -9.5583 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 bb 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 ba 8.0160 8.0160 1.5300 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 bb 2.9168 1.5010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 ba 26.4608 11.7717 1.5010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 108.4000 43.9594 -8.3924 -9.3379 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 bb 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 ba 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 bb 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 ba 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 117.9400 35.1558 -12.4682 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 bb 1.0795 1.4170 1.0982 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 ba 20.0033 24.2183 1.4170 1.0982 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 120.0500 44.7148 -22.7352 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 bb 12.0676 1.4170 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 ba 31.0771 47.0579 1.4170 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 118.9000 61.0226 -34.9931 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 bb 68.2856 1.4170 1.4170 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 ba 28.8708 28.8708 1.4170 1.4170 # (ver=1.0, ref=1) - angle_coeff @angle:n3,p4=,o2,X,X,X class2 108.3000 86.7690 -5.1750 -17.6710 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,o2,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,o2,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,n3,X,X,X class2 107.1000 85.7690 -5.7790 -17.4890 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n3,X,X,X class2 123.2150 89.9230 -32.6120 -21.0960 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n3,X,X,X class2 103.9780 68.2570 -9.2210 -14.1740 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n3,X,X,X class2 108.1650 70.9770 -11.5480 -15.1090 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2,p4=,X,X,X class2 117.0000 26.0310 -5.8280 -5.6200 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,p4=,X,X,X class2 118.2830 35.0010 -10.3600 -7.8700 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2z,si4,X,X,X class2 122.8000 23.7764 -19.8152 9.6331 # (ver=1.0, ref=2) - angle_coeff @angle:h1,o2z,si4,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=2) - angle_coeff @angle:h1,o2z,si4,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - } # end of angle_coeff commands - - - # --------------- Dihedral Interactions: --------------------- - - - # -- Rules for generating (4-body) "dihedral" interactions: -- - # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] - - - write_once("Data Dihedrals By Type") { - @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* - @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* - @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* - @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i* - @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i* - @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* - @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* - @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* - @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* - @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* - @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* - @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,do2,i* - @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i* - @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i* - @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,dn3m,i* @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,do1,i* - @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dn3o,i* @atom:*,p*,b*,a*,do1=,i* - @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i* - @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dc3a,i* @atom:*,p*,b*,a*,dn2=,i* @atom:*,p*,b*,a*,d*,i* - @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i* - @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i* - @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i* - @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i* - @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i* - @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i* - @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i* - @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* - @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,dh1,i* - @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dh1,i* - } # end of "Data Dihedrals By Type" section - - - - # ------- Dihedral Force Field Parameters: ------- - # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/dihedral_class2.html - - # Syntax: - # dihedral_coeff DihedralTypeName DihedralStyle parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat -12.2900 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0977 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 aat -12.9341 112.0977 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 bb13 0.0 1.4783 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 at 0.4272 0.0000 0.0000 0.3382 0.0000 0.0000 113.1855 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 aat -17.5802 113.1855 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6302 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat -10.8232 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6941 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat -16.9141 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0000 0.0000 -0.1909 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat -13.3679 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0000 0.0000 -0.5906 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 mbt 0.0000 0.0000 -0.3146 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 at 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 120.0000 109.5932 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 aat 0.0 120.0000 109.5932 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 bb13 0.0 1.4170 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 mbt 1.3445 3.5515 -4.9202 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 ebt 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.5140 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 at 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 100.3182 109.0000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 aat -12.2070 100.3182 109.0000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 bb13 0.0 1.5140 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 mbt -0.1118 -1.1990 0.6784 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 ebt 0.1726 -0.4823 0.2666 -0.7019 0.8305 -0.6874 1.3850 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 at -0.3188 -0.0548 -0.3038 -0.2851 2.3997 -1.5747 121.9556 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 aat -3.3556 121.9556 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 bb13 0.0 1.3850 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 aat 0.0 114.2676 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 bb13 0.0 2.3384 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 aat 0.0 114.2676 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 bb13 0.0 2.3384 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 aat 0.0 114.2676 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 bb13 0.0 2.3384 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat 0.0 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat 0.0 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 aat 0.0 112.0893 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 bb13 0.0 1.4783 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 aat 0.0 113.0000 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 bb13 0.0 1.8995 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat 0.0 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 aat 0.0 113.0000 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat 0.0 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 aat 0.0 112.0355 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 bb13 0.0 1.1010 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 aat 0.0 112.0355 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 aat 0.0 112.6700 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 bb13 0.0 1.5300 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 aat 0.0 112.6700 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 bb13 0.0 1.5300 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 aat 0.0 112.6700 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 aat 0.0 114.9060 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 bb13 0.0 1.6400 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.5932 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 aat 0.0 109.5932 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 bb13 0.0 1.4783 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 1.5093 0.0 0.0000 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0000 6.2168 0.0000 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 117.9400 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.3270 0.0 0.0000 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0000 11.1576 0.0000 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 118.9000 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.2259 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2021 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 aat 0.0 110.9900 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 bb13 0.0 1.5300 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2181 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.9744 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 aat 0.0 107.9744 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 bb13 0.0 1.1010 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.1823 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.5017 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 aat 0.0 113.5017 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 bb13 0.0 1.4814 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.2637 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0221 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0345 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 aat 0.0 110.0345 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 bb13 0.0 1.0221 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 mbt -13.7686 -2.5959 1.1934 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 ebt 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 1.1010 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 at -0.0071 0.8005 13.2959 0.1212 1.4427 -0.0241 107.8594 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 aat -13.9734 107.8594 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 bb13 0.0 1.1010 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 mbt 0.0000 0.0000 -1.0000 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 ebt 2.9036 0.5307 0.1439 0.0536 0.0354 0.3853 1.1010 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 at 0.0800 0.3339 14.4728 -0.2083 0.7308 -2.0667 107.8594 119.3000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 aat -23.1923 107.8594 119.3000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 bb13 0.0 1.1010 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 0.8905 0.0 3.2644 0.0 0.2646 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 mbt 0.4552 7.3091 0.2842 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 ebt 0.0882 -2.4309 -0.7426 -4.2421 10.1102 1.6824 1.4200 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 at -0.0327 1.0059 2.3573 1.9052 2.7261 5.9732 109.0000 118.9855 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 aat -32.9368 109.0000 118.9855 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 bb13 0.0 1.4200 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 -2.5594 0.0 2.2013 0.0 0.0325 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 mbt 0.0 0.0 0.0 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.0000 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 aat 0.0 109.0000 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 bb13 0.0 1.4200 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 0.0000 0.0 2.0521 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 mbt 0.0 0.0 0.0 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0700 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 aat 0.0 120.0700 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 bb13 0.0 1.3950 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 0.0000 0.0 0.7800 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 mbt 0.0000 2.4002 0.0000 1.4890 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 125.5320 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 aat 0.0 116.0640 125.5320 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 bb13 0.0 1.4170 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 mbt 7.7147 4.2557 -1.0118 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 ebt 0.2282 2.2998 -0.4473 0.9589 0.9190 -0.6015 1.3750 1.1010 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 at 0.0971 -0.8699 -0.3142 -0.0401 2.8061 -0.4990 109.0000 108.7280 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 aat -13.1500 109.0000 108.7280 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 bb13 0.0 1.3750 1.1010 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 0.1302 0.0 -0.3250 0.0 0.1134 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 mbt 9.9416 2.6421 2.2333 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 ebt 0.2560 0.8133 -0.0728 -1.2164 -0.1715 -0.0964 1.3750 1.5300 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 at 0.7229 -0.9159 -0.0890 -0.6765 1.4492 -0.4620 109.0000 111.2700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 aat -15.7082 109.0000 111.2700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 bb13 0.0 1.3750 1.5300 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 0.0000 0.0 0.6500 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 mbt 0.0 0.0 0.0 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 aat 0.0 120.7640 120.0700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 bb13 0.0 1.4170 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 2.1670 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.6282 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0000 3.8762 0.0000 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 0.0000 0.0 2.0000 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4020 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 -3.0000 108.5000 112.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 aat 0.0 108.5000 112.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 bb13 0.0 1.4350 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 mbt 0.0 0.0 0.0 1.4350 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4020 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 aat 0.0 105.0000 108.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 bb13 0.0 1.5300 1.4020 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 at 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 107.0000 117.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 aat -16.2615 107.0000 117.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 bb13 0.0 1.1010 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 0.0000 0.0 1.1600 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 118.8000 117.7000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 aat -18.0436 118.8000 117.7000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 bb13 0.0 1.4170 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 2.9126 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 117.9400 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 2.1508 117.9400 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 7.2124 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 118.9000 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat -34.9681 118.9000 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 aat 0.0 135.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 bb13 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 aat 0.0 135.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 aat 0.0 135.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 bb13 0.0 1.5980 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 aat 0.0 135.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 bb13 0.0 1.5980 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 aat 0.0 135.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 bb13 0.0 1.5980 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 aat 0.0 120.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 bb13 0.0 1.0310 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat 0.0 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 aat 0.0 120.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 bb13 0.0 1.0310 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 aat 0.0 120.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 bb13 0.0 1.0310 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat 0.0 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat 0.0 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.5000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 aat 0.0 110.8860 102.5000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 bb13 0.0 1.1010 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat 0.0 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat 0.0 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 107.3650 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 aat 0.0 120.0010 107.3650 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 bb13 0.0 1.4170 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 110.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 aat 0.0 120.0010 110.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 1.8000 0.0 0.5000 0.0 2.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 mbt 0.0000 0.0000 0.0000 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 125.0000 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 aat 0.0 125.0000 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0330 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 aat 0.0 110.0330 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 bb13 0.0 1.4300 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat -3.7880 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3690 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 119.3000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 aat -11.1020 119.3000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 bb13 0.0 1.8000 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.6000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 aat 0.0 109.6000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 bb13 0.0 1.7890 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat -19.9340 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat -16.0180 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.1010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.5000 110.8860 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 aat -25.5460 102.5000 110.8860 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 bb13 0.0 1.8000 1.1010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 1.2660 0.0 -0.7740 0.0 0.0380 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt -0.4140 -2.8620 0.0070 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat -9.6280 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt -2.3800 2.5290 -0.7300 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat -8.8980 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 -0.1510 0.0 0.0100 0.0 -0.1860 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt -3.5150 -2.2980 -1.2770 1.5300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 110.7700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat -27.5060 110.7700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0970 0.0 0.0720 0.0 -0.2580 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 112.6700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0000 112.6700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 2.2700 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 5.4770 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 mbt 0.0000 0.9241 -0.5889 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 ebt -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 at -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 aat -10.5093 108.7280 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 bb13 0.0 1.1010 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 mbt 1.2472 0.0000 0.7485 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 ebt -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 at -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 aat -12.1038 111.2700 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 bb13 0.0 1.5300 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat -14.0484 105.0000 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat -20.2006 110.7700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat -29.0420 112.6700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 110.7000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 aat 0.0 159.0000 110.7000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4783 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 107.4000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 aat 0.0 159.0000 107.4000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 bb13 0.0 1.6400 1.4783 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8995 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 bb13 0.0 1.6400 1.8995 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8634 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 bb13 0.0 1.6400 1.8634 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 -0.2250 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 aat 0.0 110.7000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 aat 0.0 107.4000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 bb13 0.0 1.4783 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 aat 0.0 114.9060 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 bb13 0.0 1.8995 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 bb13 0.0 1.8995 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 bb13 0.0 1.8995 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 bb13 0.0 1.8995 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 bb13 0.0 1.8995 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 bb13 0.0 1.8995 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 bb13 0.0 1.4350 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat 0.0 105.0000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 aat 0.0 105.0000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 bb13 0.0 1.4350 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 aat 0.0 105.0000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 bb13 0.0 1.4350 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 aat 0.0 105.0000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 bb13 0.0 1.4350 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 bb13 0.0 1.4350 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 aat 0.0 105.0000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 bb13 0.0 1.4350 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 bb13 0.0 1.4814 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 aat 0.0 110.9900 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 bb13 0.0 1.4814 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 aat 0.0 110.9900 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 bb13 0.0 1.4814 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 aat 0.0 110.9900 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 bb13 0.0 1.4814 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 aat 0.0 110.9900 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 bb13 0.0 1.4814 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 bb13 0.0 1.4814 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 aat 0.0 110.9900 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 bb13 0.0 1.4814 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 bb13 0.0 1.4740 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 aat 0.0 117.3170 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 bb13 0.0 1.4740 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 aat 0.0 117.3170 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 bb13 0.0 1.4740 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 aat 0.0 117.3170 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 bb13 0.0 1.4740 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 aat 0.0 117.3170 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 bb13 0.0 1.4740 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 bb13 0.0 1.4740 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 aat 0.0 117.3170 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 bb13 0.0 1.4740 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat 0.0 110.7700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat 0.0 110.7700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat 0.0 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 bb13 0.0 1.1010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 aat 0.0 110.7700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 bb13 0.0 1.1010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 bb13 0.0 1.5300 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 bb13 0.0 1.5300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 bb13 0.0 1.5010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 aat 0.0 108.4000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 bb13 0.0 1.5010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 aat 0.0 108.4000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 bb13 0.0 1.5010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 aat 0.0 108.4000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 bb13 0.0 1.5010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 bb13 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 aat 0.0 108.4000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 bb13 0.0 1.8634 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 bb13 0.0 1.8634 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 bb13 0.0 1.8634 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 bb13 0.0 1.8634 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 bb13 0.0 1.8634 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 bb13 0.0 1.8634 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 bb13 0.0 1.8634 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 bb13 0.0 1.8634 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 bb13 0.0 1.8634 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 bb13 0.0 1.7890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 aat 0.0 120.0010 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 bb13 0.0 1.7890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 aat 0.0 120.0010 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 bb13 0.0 1.7890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 aat 0.0 120.0010 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 bb13 0.0 1.7890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 bb13 0.0 1.7890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 aat 0.0 120.0010 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 bb13 0.0 1.7890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 aat 0.0 120.0010 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 bb13 0.0 1.7890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 aat 0.0 120.0010 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 bb13 0.0 1.7890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 aat 0.0 120.0010 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 bb13 0.0 1.7890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 bb13 0.0 1.4300 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 aat 0.0 118.8000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 bb13 0.0 1.4300 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 aat 0.0 118.8000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 bb13 0.0 1.4300 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 aat 0.0 118.8000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 bb13 0.0 1.4300 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 bb13 0.0 1.4300 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 aat 0.0 118.8000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 bb13 0.0 1.4300 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 aat 0.0 118.8000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 bb13 0.0 1.4300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 aat 0.0 118.8000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 bb13 0.0 1.4300 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 aat 0.0 118.8000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 bb13 0.0 1.4300 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 bb13 0.0 1.3950 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 aat 0.0 120.7640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 bb13 0.0 1.3950 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 aat 0.0 120.7640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 bb13 0.0 1.3950 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 aat 0.0 120.7640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 bb13 0.0 1.3950 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 bb13 0.0 1.3950 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 aat 0.0 120.7640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 bb13 0.0 1.3950 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 aat 0.0 120.7640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 bb13 0.0 1.3950 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 aat 0.0 120.7640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 bb13 0.0 1.3950 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 aat 0.0 120.7640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 bb13 0.0 1.3950 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 bb13 0.0 1.4000 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 bb13 0.0 1.4000 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 bb13 0.0 1.4000 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 bb13 0.0 1.4000 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 bb13 0.0 1.4000 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 bb13 0.0 1.4000 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 bb13 0.0 1.4000 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 bb13 0.0 1.4000 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 bb13 0.0 1.4000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 0.0 117.9400 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 bb13 0.0 1.0982 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.0 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 0.0 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 aat 0.0 117.9400 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 bb13 0.0 1.0982 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 aat 0.0 117.9400 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 bb13 0.0 1.0982 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 aat 0.0 117.9400 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 bb13 0.0 1.0982 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 bb13 0.0 1.5010 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 aat 0.0 120.0500 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 bb13 0.0 1.5010 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 aat 0.0 120.0500 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 bb13 0.0 1.5010 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 aat 0.0 120.0500 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 bb13 0.0 1.5010 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 bb13 0.0 1.5010 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 0.0 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.0 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 aat 0.0 120.0500 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 aat 0.0 120.0500 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 bb13 0.0 1.5010 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 aat 0.0 120.0500 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 bb13 0.0 1.5010 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 bb13 0.0 1.4890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 aat 0.0 116.0640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 bb13 0.0 1.4890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 aat 0.0 116.0640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 bb13 0.0 1.4890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 aat 0.0 116.0640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 bb13 0.0 1.4890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 bb13 0.0 1.4890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 aat 0.0 116.0640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 bb13 0.0 1.4890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 aat 0.0 116.0640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 bb13 0.0 1.4890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 aat 0.0 116.0640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 bb13 0.0 1.4890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat 0.0 118.9000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 bb13 0.0 1.4170 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat 0.0 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 0.0 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat 0.0 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 0.0 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt -14.2610 -0.5322 -0.4864 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 at -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat -12.5640 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0316 0.0 -0.1681 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt -14.8790 -3.6581 -0.3138 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 at -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat -16.1640 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0514 0.0 -0.1430 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt -17.7870 -7.1877 0.0000 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat -22.0450 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 mbt 0.0000 0.0000 0.0000 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 aat 0.0 120.0500 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 bb13 0.0 1.4170 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 mbt 0.0 0.0 0.0 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 aat 0.0 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 -0.6900 0.0 0.5097 0.0 0.0095 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 mbt 1.1580 3.2697 3.5132 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 ebt 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.4170 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 at -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 123.4200 108.1900 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 aat -4.6072 123.4200 108.1900 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 bb13 1.1590 1.4170 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 mbt -5.5679 1.4083 0.3010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 ebt -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 at 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 aat -5.8888 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 bb13 -3.4826 1.4170 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 2.3500 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0000 4.8228 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.3598 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 -1.7077 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 1.5590 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0000 3.9421 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 4.4444 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.8743 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 3.9661 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0000 -1.1521 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat -4.8141 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 -6.2741 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.4072 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0000 9.1792 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat -14.4097 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 2.5085 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 8.3667 0.0 1.2000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 27.5989 -2.3120 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 53.0000 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 1.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) - } # end of dihedral_coeff commands - - - # --------------- Improper Interactions: --------------------- - - - # -- Rules for generating (4-body) "improper" interactions: -- - # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] - - write_once("Data Impropers By Type (cenJsortIKL)") { - @improper:c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 - @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,c4,h1,o2,c4,c4,h1,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2 - @improper:h1,c4,h1,n2=,h1,c4,h1,n2= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2= - @improper:h1,c4,h1,si4,h1,c4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,c4,h1,h1,h1,c4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,si4,c4,si4,c4,si4,c4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,c4,h1,h1,c4,c4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,si4,h1,h1,h1,si4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,si4,h1,si4,c4,si4,h1,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,c4,c4,o2,c4,c4,c4,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ao2,d*,io2 - @improper:h1,c4,h1,o2,h1,c4,h1,o2 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2 - @improper:c4,c4,h1,n2=,c4,c4,h1,n2= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2= - @improper:c4,si4,h1,h1,c4,si4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,si4,h1,si4,h1,si4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an2=,d*,in2= - @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac3prime,d*,ic3prime - @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,asi4,d*,isi4 - @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ap4=,d*,ip4= - @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime - @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m - @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o - @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2n,d*,io2 - @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ao2,d*,io2 - @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2,d*,io2 - @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 - @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a - @improper:c3a,c3prime,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m - @improper:c3a,o1=,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,io1= @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m - } # end of "Data Impropers By Type" section - - - - # ------- Improper Force Field Parameters: ------- - # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/improper_class2.html - -# Syntax: - # improper_coeff ImproperTypeName ImproperStyle parameters... - - - write_once("In Settings") { - improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 aa -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 aa 2.3794 3.0118 2.3794 111.0000 111.0000 107.6600 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3) - improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 aa 3.9177 2.5926 0.1689 110.7700 111.2700 108.7280 # (ver=1.0, ref=3) - improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4) - improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 aa 1.7680 1.7680 -2.9470 107.6600 107.4990 107.4990 # (ver=1.0, ref=4) - improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 aa 0.0000 0.0000 2.2050 107.6600 112.0355 112.0355 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 aa 3.3827 3.3827 2.7963 113.1855 112.0977 112.0977 # (ver=1.0, ref=10) - improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 aa -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 aa -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 # (ver=1.0, ref=1) - improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 aa 1.3465 1.3465 2.0805 113.1855 113.0000 113.0000 # (ver=1.0, ref=10) - improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 aa 0.2738 -0.4825 0.2738 110.7700 110.7700 107.6600 # (ver=1.0, ref=7) - improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 aa 2.0665 2.0665 2.0665 108.6051 108.6051 108.6051 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 aa 4.1996 3.4924 4.1996 112.0893 112.0893 114.2676 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 aa 4.5272 -5.6849 4.5272 113.0000 113.0000 114.2676 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aa -1.8202 2.0403 1.0827 108.4000 111.0000 110.7700 # (ver=1.0, ref=1) - improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 aa -1.7653 0.0 -1.7653 107.8594 107.8594 107.6600 # (ver=1.0, ref=7) - improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 aa 3.4758 0.0 -2.9623 112.0977 113.0000 112.0893 # (ver=1.0, ref=10) - improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 0.0 0.0 # (ver=1.0, ref=3) - improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 aa -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 # (ver=1.0, ref=3) - improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3) - improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 aa 2.4259 2.4259 2.1283 107.6600 108.7280 108.7280 # (ver=1.0, ref=3) - improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4) - improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 aa 2.7530 1.0910 -1.3060 110.7700 117.3170 107.4990 # (ver=1.0, ref=4) - improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 aa 4.4559 4.6809 4.4559 112.0977 112.0977 108.6051 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 aa 0.0 0.0 1.6082 108.6051 112.0893 112.0893 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 30.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 aa 0.0 0.0 0.0 108.4400 125.5320 121.5420 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 8.0000 -0.0 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 0.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 aa 0.0 0.0 0.0 120.0700 120.0700 121.9556 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 5.3654 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 6.7090 -0.0 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aa 0.0 0.0 0.0 118.9000 120.0010 120.0010 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 17.0526 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aa 0.0 0.0 0.0 118.9000 116.0640 116.0640 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 17.0526 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aa 0.0 0.0 0.0 118.9000 120.7640 120.7640 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.9194 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aa 0.0 0.0 0.0 118.9000 118.8000 118.8000 # (ver=1.0, ref=6) - improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 45.0000 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 aa 0.0 0.0 0.0 128.0000 112.8000 112.8000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 13.0421 -0.0 # (ver=1.0, ref=3) - improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aa 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 # (ver=1.0, ref=3) - improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 38.5581 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 115.7000 115.7000 128.0000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 4.8912 -0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aa 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 46.9264 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 aa 0.0 0.0 0.0 119.3000 100.3182 118.9855 # (ver=1.0, ref=7) - improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 44.3062 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.5000 117.5000 128.0000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 36.2612 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.7000 117.7000 128.0000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 7.8153 -0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aa 0.0 0.0 0.0 118.9000 120.0500 120.0500 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 7.1794 -0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aa 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 0.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 30.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) - } # end of improper_coeff commands - - - - - - - # -------------------- Select LAMMPS style(s) ------------------ - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style hybrid class2 - # http://lammps.sandia.gov/doc/bond_class2.html - - angle_style hybrid class2 - # http://lammps.sandia.gov/doc/angle_class2.html - - dihedral_style hybrid class2 - # http://lammps.sandia.gov/doc/dihedral_class2.html - - improper_style hybrid class2 - # http://lammps.sandia.gov/doc/improper_class2.html - - pair_style hybrid lj/class2/coul/long 10.0 - # http://lammps.sandia.gov/doc/pair_class2.html - - pair_modify mix sixthpower tail yes - special_bonds lj/coul 0.0 0.0 1.0 dihedral yes - kspace_style pppm 0.0001 - } #end of init parameters - -} # COMPASS - -# -# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED: -# special_bonds lj/coul 0.0 0.0 1.0 dihedral yes -# (See http://lammps.sandia.gov/doc/special_bonds.html for details) - - - - -# ---- templates from the original .frc file used for atom type selection: --- -# -# type: ? -# template: (>*) -# end_type -# -# type: ar -# template: (>Ar) -# end_type -# -# type:c1o -# template: [>C[~O]] -# end_type -# -# type:c2= -# template: [>C[~*][~*]] -# end_type -# -# type:c3' -# template: (>C (~O) (~*) (~*)) -# atom_test:1 -# hybridization:sp2 -# end_test -# atom_test:3 -# allowed_elements: C, H -# end_test -# atom_test:4 -# allowed_elements: O, N -# end_test -# end_type -# -# type:c3a -# template:(>C(~*)(~*)(~*)) -# atom_test:1 -# hybridization: SP2 -# aromaticity:AROMATIC -# end_test -# end_type -# -# type:c3a -# template: [>C(-*)(:*)(:*)] -# atom_test:1 -# hybridization:SP2 -# aromaticity:NON_AROMATIC -# end_test -# end_type -# -# type:c4 -# template: (>C(-*)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type:c41o -# template: [>C(-O(-*))(-H)(-H)(-H)] -# atom_test:1 -# hybridization:SP3 -# end_test -# atom_test:3 -# allowed_elements:C,H -# end_type -# -# type: c43 -# template: (>C(-H)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# atom_test:3 -# disallowed_elements:H -# atom_test:4 -# disallowed_elements:H -# atom_test:5 -# disallowed_elements:H -# end_test -# end_type -# -# type:c43o -# template: [>C(-O(-H))(-H)(-C)(-C)] -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type: c44 -# template: (>C(-*)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# atom_test:2 -# disallowed_elements:H -# atom_test:3 -# disallowed_elements:H -# atom_test:4 -# disallowed_elements:H -# atom_test:5 -# disallowed_elements:H -# end_test -# end_type -# -# type: c4o -# template: (>C(-O)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type: c4z -# template: (>C(-N(~N(~N)))(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type:h1 -# template: (>H (-*) ) -# atom_test:2 -# allowed_elements:C,Si -# end_test -# end_type -# -# type:h1h -# template: [>H[-H]] -# end_type -# -# type:h1o -# template: (>H(-*)) -# atom_test:2 -# allowed_elements:O,N,F -# end_test -# end_type -# -# type: he -# template: (>He) -# end_type -# -# type: kr -# template: (>Kr) -# end_type -# -# type:n1n -# template: [>N[~N]] -# end_type -# -# type:n1o -# template: [>N[~O]] -# end_type -# -# type:n1z -# template: [>N[~N[~N(~*)]]] -# end_type -# -# type:n2= -# template: [>N(~*)(~*)] -# end_type -# -# type:n2o -# template: [>N[~O][~O]] -# end_type -# -# type:n2t -# template: [>N[~N][~N(~*)]] -# end_type -# -# type:n2z -# template: (>N[~N[~N]](~*)) -# end_type -# -# type: n3m -# template: (>N(-C[=O])(-C)(-C)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type: n3o -# template: (>N[~O][~O](~O(~C))) -# end_type -# -# type: ne -# template: (>Ne) -# end_type -# -# type:o1= -# template: (>O(~*)) -# atom_test:2 -# allowed_elements:N,S,C -# end_test -# end_type -# -# type:o1=* -# template: [>O[~C[~O]]] -# end_type -# -# type:o12 -# template: [>O[~N[~O](~*)]] -# end_type -# -# type:o1c -# template: [>O[~C]] -# end_type -# -# type:o1n -# template: [>O[~N]] -# end_type -# -# type:o1o -# template: [>O[~O]] -# end_type -# -# type:o2 -# template: [>O(~*)(~*)] -# end_type -# -# type:o2e -# template: [>O(-C)(-C)] -# atom_test: 1 -# aromaticity:NON_AROMATIC -# end_test -# end_type -# -# type:o2h -# template: (>O[-H](~*)) -# end_type -# -# type:o2n -# template: (>O[~N[~O][~O]](~C)) -# end_type -# -# type:o2s -# template: (>O[~C[~O](~*)](~C)) -# end_type -# -# type: o2z -# template: (>O(-Si)(-*) ) -# atom_test: 3 -# allowed_elements: Si, H -# end_test -# end_type -# -# type: p4= -# template: (>P(~*)(~*)(~*)(~*)) -# end_type -# -# type:s1= -# template: [>S[~C[~S]]] -# end_type -# -# type:s2= -# template: [>S[~O][~O]] -# end_type -# -# type: si4 -# template: (>Si(-*)(-*)(-*)(-*)) -# end_type -# -# type: si4c -# template: (>Si(-O)(-*)(-*)(-*)) -# atom_test: 3 -# allowed_elements: O, C -# end_test -# atom_test: 4 -# allowed_elements: O, C -# end_test -# atom_test: 5 -# allowed_elements: O, C -# end_test -# end_type -# -# type: xe -# template: (>Xe) -# end_type -# -# precedence: -# (? -# (ar) -# (c1o) -# (c2=) -# (c3a) (c3') -# (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) -# (h1) (h1h) (h1o) -# (he) -# (kr) -# (n1n) (n1o) (n1z) -# (n2= (n2o) (n2t) (n2z) ) -# (n3m) (n3o) -# (ne) -# (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) -# (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) -# (p4=) -# (s1=) -# (s2=) -# (si4 (si4c) ) -# (xe) -# ) -# end_precedence -# -# -# - - - - -# ---- references from the original .frc file: ---- - -# reference 1 -# @Author tester -# @Date 01-Jun-09 -# Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) -# This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that -# we neither support this version, nor make any warranty as to the correctness of the parameters. -# We have checked the numbers against the literature, but of course there may still be errors, -# including errors of interpretation. Also, the current version of COMPASS may well be different -# that that originally published. -# If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com - -# reference 2 -# @Author tester -# @Date 27-Jun-09 -# Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) - -# reference 3 -# @Author tester -# @Date 27-Jun-09 -# Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) - -# reference 4 -# @Author tester -# @Date 30-Jun-09 -# Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) - -# reference 5 -# @Author tester -# @Date 28-Jun-09 -# Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) - -# reference 6 -# @Author tester -# @Date 29-Jun-09 -# Parameters for nitrate esters from JPC B104, 2477-89 (2000) - -# reference 7 -# @Author tester -# @Date 30-Jun-09 -# Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) - -# reference 8 -# @Author tester -# @Date 30-Jun-09 -# Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) - -# reference 9 -# @Author tester -# @Date 30-Jun-09 -# Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) - -# reference 10 -# @Author tester -# @Date 02-Jul-09 -# Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) - - - - - -# ---- additional warnings: ---- -# WARNING: Undefined bond length (r0) in angle: h1 o2z si4 -# WARNING: Undefined bond length (r0) in angle: c4 n3 p4= -# WARNING: Undefined bond length (r0) in angle: h1 n3 p4= -# WARNING: Undefined bond length (r0) in angle: c4 o2 p4= -# WARNING: Undefined bond length (r0) in angle: h1 o2 p4= -# WARNING: Undefined bond length (r0) in angle: c3a p4= n3 -# WARNING: Undefined bond length (r0) in angle: h1 p4= n3 -# WARNING: Undefined bond length (r0) in angle: n2= p4= n3 -# WARNING: Undefined bond length (r0) in angle: n3 p4= n3 -# WARNING: Undefined bond length (r0) in angle: n3 p4= o2 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 si4 o2z h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 o2z -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= n2= -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= o2 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= n2= -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= o2 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X o2 p4= X -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X c3a n2= X -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X n3 p4= X -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 c4 n3o o1= -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c3prime n3m c3prime o1 -# WARNING: Undefined rest angle (theta0) in improper: c3a o1= c3prime n3m -# WARNING: Undefined rest angle (theta0) in improper: c3a c3prime c3prime n3m diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt deleted file mode 100644 index 226e0eb297..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt +++ /dev/null @@ -1,73 +0,0 @@ -This directory contains scripts used for converting AMBER parameter files -into moltemplate (.LT) format. When a newer version of the AMBER parameters -is eventually published, you can use these scripts to convert the new files -again. (Some tinkering may be necessary.) - -The main bash script is a wrapper which simply splits up the parameter (".dat") -file into fragments which (it thinks) correspond to the mass, pair, bond, -angle, dihedral, and improper section of the original .dat file. -(However sometimes it gets this wrong and you have to split it up manually!) - -Then this bash script invokes the relevant python script to convert -each section into .LT format: -amberparm_to_mass.py -amberparm_to_pair.py -amberparm_to_bond.py -amberparm_to_angle.py -amberparm_to_dihedral.py -amberparm_to_improper.py -In case this goes wrong, you may have to run these scripts manaully. - - -Find out how to run this bash script by invoking it without any arguments: - -./amberparm2lt.sh - ------------- IMPORTANT ------------ - -BEFORE YOU RUN THIS SCRIPT, BE SURE TO CHANGE THE ORDER OF THE IMPROPER DIHEDRAL -PARAMETERS SO THAT THE "SPECIFIC" IMPROPER DIHEDRALS APPEAR LAST, AND THE -"GENERIC" IMPROPER DIHEDRALS APPEAR FIRST. - -For example replace these two lines: - -X -o -c -o 1.1 180. 2. JCC,7,(1986),230 -X -X -c -o 10.5 180. 2. JCC,7,(1986),230 - -with these two lines: - -X -X -c -o 10.5 180. 2. JCC,7,(1986),230 -X -o -c -o 1.1 180. 2. JCC,7,(1986),230 - -Why: -This is the order that moltemplate expects: generic first. specific last. -So far only the improper dihedral parameters in the gaff.dat file seem -to violate this order. The bonds, angles and dihedrals seem to obey this, -but check to make sure. - - -There is a discussion of these parameters here: -http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php - -excerpt: - -> > In the parm99 file (for example), sometimes the wild-card is used, as it -> > is done in the following example: -> > -> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230 -> > -> > The first example is the specific case while the second one is the generic -> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral -> > Angle, and how these dihedral parameters are used to calculate the -> > energies. I am wondering what the difference between generic and specific -> > case is for improper torsions. -> -> "specific" torsions are search for first, and used if a match is found. If -> no match is found, then a search is made to see if a "generic" (aka wild-card) -> torsion with match. -> ...good luck...dac - -Good luck - --Andrew -2014-4-19 diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh deleted file mode 100755 index 98a77f3b05..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh +++ /dev/null @@ -1,204 +0,0 @@ -#!/bin/sh - -SYNTAX_MSG=$(cat < gaff.lt - - You can also try: -amberparm2lt.sh parm94.dat "AMBERFF94 inherits GAFF" > amberff94.lt - (However, this later usage may not work. - You may need to manually split the .dat file and run these scripts instead: - amberparm_pair_to_lt.py, amberparm_bond_to_lt.py, amberparm_angle_to_lt.py...) - Be sure that all of these .py files are in your PATH as well.) - -EOF -) - -if [ "$#" != "2" ]; then - echo "${SYNTAX_MSG}" >&2 - echo "" >&2 - echo "Error: This script requires two arguments," >&2 - echo " 1) the name of the amber parm file to be converted (eg \"gaff.dat\")" >&2 - echo " 2) the name of the moltemplate object to be created (eg \"GAFF\")" >&2 - echo " (This may include the \"inherits\" keyword and parent classes.)" >&2 - exit 1 -fi - -MOLTEMPLATE_USAGE_MSG=$(cat < /dev/null; then - echo "\nError: \"amberparm_mass_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_pair_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_pair_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_bond_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_bond_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_angle_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_angle_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_dihedral_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_dihedral_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_improper_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_improper_to_lt.py\" not found. (Update your PATH?)\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi - - -#PARM_FILE='gaff.dat' -PARM_FILE=$1 - -# sections are separated by blank lines -# some sections have comment lines at the beginning - -# The 1st section is the mass (note: skip the first line) -tail -n +2 < "$PARM_FILE" | \ - awk -v n=1 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - > "${PARM_FILE}.mass" - -# The 2nd section has the list of 2-body bond force-field params -awk -v n=2 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - | tail -n +2 \ - > "${PARM_FILE}.bond" - -# The 3rd section has the list of 3-body angle force-field params -awk -v n=3 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.angle" - -# The 4th section has the list of 4-body dihedral force-field params -awk -v n=4 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.dihedral" - -# The 5th section has the list of 4-body improper force-field params -awk -v n=5 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.improper" - -# The 6th section has the hbond-parameters (no-longer used. ignore) -awk -v n=6 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.hbond" - -# The 7th "section" is just a blank line. (skip that) - -# The 8th section has the list of non-bonded ("pair") force-field parameters -awk -v n=8 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - | tail -n +2 \ - > "${PARM_FILE}.pair" - - -./amberparm_mass_to_lt.py < "${PARM_FILE}.mass" > "${PARM_FILE}.mass.lt" -./amberparm_pair_to_lt.py < "${PARM_FILE}.pair" > "${PARM_FILE}.pair.lt" -./amberparm_bond_to_lt.py < "${PARM_FILE}.bond" > "${PARM_FILE}.bond.lt" -./amberparm_angle_to_lt.py < "${PARM_FILE}.angle" > "${PARM_FILE}.angle.lt" -./amberparm_dihedral_to_lt.py \ - < "${PARM_FILE}.dihedral" > "${PARM_FILE}.dihedral.lt" -./amberparm_improper_to_lt.py \ - < "${PARM_FILE}.improper" > "${PARM_FILE}.improper.lt" - -echo "$2 {" -echo "" -echo " # ----------------------------------------------------------------------" -#echo " # This file was automatically generated by \"common/amber/amberparm2lt.sh\"" -echo " # The basic atom nomenclature and conventions are explained here:" -echo " # http://ambermd.org/antechamber/gaff.pdf" -echo " # For reference, the original gaff.dat file and format documentation are here:" -echo " # http://ambermd.org/AmberTools-get.html" -echo " # http://ambermd.org/formats.html#parm.dat" -echo " # ----------------------------------------------------------------------" -echo "" - -cat "$PARM_FILE.mass.lt" \ - "$PARM_FILE.pair.lt" \ - "$PARM_FILE.bond.lt" \ - "$PARM_FILE.angle.lt" \ - "$PARM_FILE.dihedral.lt" \ - "$PARM_FILE.improper.lt" - -AMBER_STYLES_INIT=$(cat < 0: - sys.stdout.write(' # '+comments) - sys.stdout.write('\n') - - -sys.stdout.write(' } # (end of angle_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Angles By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:8].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3 - - #tokens= line[8:].split() - #keq = tokens[0] - #req = tokens[1] - #comments=' '.join(tokens[2:]) - sys.stdout.write(' '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n') - -sys.stdout.write(' } # (end of Angles By Type)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py deleted file mode 100755 index abfde23dab..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py +++ /dev/null @@ -1,50 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() -bond_style_name = 'harmonic' - -sys.stdout.write(' write_once("In Settings") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atypes = line[:6].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - bondtype = '@bond:'+atype1+'-'+atype2 - - tokens= line[5:].split() - keq = tokens[0] - req = tokens[1] - comments=' '.join(tokens[2:]) - sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req) - if len(comments.strip()) > 0: - sys.stdout.write(' # '+comments) - sys.stdout.write('\n') - - -sys.stdout.write(' } # (end of bond_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Bonds By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:6].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - bondtype = '@bond:'+atype1+'-'+atype2 - - #tokens= line[5:].split() - #keq = tokens[0] - #req = tokens[1] - #comments=' '.join(tokens[2:]) - sys.stdout.write(' '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n') - -sys.stdout.write(' } # (end of Bonds By Type)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py deleted file mode 100755 index f4f8e3a645..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py +++ /dev/null @@ -1,159 +0,0 @@ -#!/usr/bin/env python - -# SOME UGLY CODE HERE - -import sys - -lines_gaff = sys.stdin.readlines() -dihedral_style_name = 'fourier' -in_dihedral_coeffs = [] - - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - tokens= line[11:].split() - npth = float(tokens[0]) - Kn = float(tokens[1]) - Kn /= npth # The coeff for each fourier term is Kn/npth - # ...I THINK (?). (Very confusing. See documentation below...) - dn = float(tokens[2]) - n = int(float(tokens[3])) - comments=' '.join(tokens[4:]) - if len(comments.strip()) > 0: - comments = ' # ' + comments - in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments]) - #print(Kn, n, dn) - -#for entry in in_dihedral_coeffs: -# print(entry) -#exit() - - -# ---- processing dihedral fourier series ---- -# ---- (negative "n" values means the -# ---- Fourier series is not yet complete. - -i = 0 -while i < len(in_dihedral_coeffs): - type_str = in_dihedral_coeffs[i][0] - Kn = in_dihedral_coeffs[i][1] - n = in_dihedral_coeffs[i][2] - dn = in_dihedral_coeffs[i][3] - - #if (i>0): - # sys.stderr.write('prev_n='+str(in_dihedral_coeffs[i-1][-3])+'\n') - #sys.stderr.write('n='+str(n)+'\n') - - if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)): - - #sys.stdout.write('interaction_before_append: '+str(in_dihedral_coeffs[i-1])+'\n') - assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0]) - in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3] - comments = in_dihedral_coeffs[i-1][-1] - in_dihedral_coeffs[i-1][-1] = Kn - in_dihedral_coeffs[i-1].append(n) - in_dihedral_coeffs[i-1].append(dn) - in_dihedral_coeffs[i-1].append(comments) - #sys.stdout.write('interaction_after_append: '+str(in_dihedral_coeffs[i-1])+'\n') - del in_dihedral_coeffs[i] - - #elif len(in_dihedral_coeffs) < 3: - # del in_dihedral_coeffs[i] - else: - i += 1 - - - -for i in range(0, len(in_dihedral_coeffs)): - type_str = in_dihedral_coeffs[i][0] - params = in_dihedral_coeffs[i][1:] - params = map(str, params) - num_fourier_terms = (len(params)-1)/3 - dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\ - dihedral_style_name+' '+ \ - str(num_fourier_terms)+' '+ \ - ' '.join(params) - in_dihedral_coeffs[i] = dihedral_coeff_str - -# ---- finished processing dihedral fourier series ---- - - -sys.stdout.write(' write_once(\"In Settings\") {\n ') -sys.stdout.write('\n '.join(in_dihedral_coeffs)+'\n') -sys.stdout.write(' } # (end of dihedral_coeffs)\n') - - - - - -sys.stdout.write('\n') - -sys.stdout.write(' write_once("Data Dihedrals By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - sys.stdout.write(' '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - -sys.stdout.write(' } # (end of Dihedrals By Type)\n') -sys.stdout.write('\n') - - -""" - - 6 - ***** INPUT FOR DIHEDRAL PARAMETERS ***** - - IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN - - FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2) - - IPT, ... The atom symbols for the atoms forming a dihedral - angle. If IPT .eq. 'X ' .and. LPT .eq. 'X ' then - any dihedrals in the system involving the atoms "JPT" and - and "KPT" are assigned the same parameters. This is - called the general dihedral type and is of the form - "X "-"JPT"-"KPT"-"X ". - - IDIVF The factor by which the torsional barrier is divided. - Consult Weiner, et al., JACS 106:765 (1984) p. 769 for - details. Basically, the actual torsional potential is - - (PK/IDIVF) * (1 + cos(PN*phi - PHASE)) - - PK The barrier height divided by a factor of 2. - - PHASE The phase shift angle in the torsional function. - - The unit is degrees. - - PN The periodicity of the torsional barrier. - NOTE: If PN .lt. 0.0 then the torsional potential - is assumed to have more than one term, and the - values of the rest of the terms are read from the - next cards until a positive PN is encountered. The - negative value of pn is used only for identifying - the existence of the next term and only the - absolute value of PN is kept. - - The input is terminated by a blank card. -""" diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py deleted file mode 100755 index ebf48d4f18..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py +++ /dev/null @@ -1,92 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() -improper_style_name = 'cvff' - -sys.stdout.write(' write_once("In Settings") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - #sys.stdout.write(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - # Oops. This is incorrect. - # In moltemplate, the central atom is the first atom, - # In "gaff.dat", the central atom is the third atom - # http://archive.ambermd.org/201307/0519.html - #impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+atype4 - - tokens= line[11:].split() - Kn = float(tokens[0]) - dn = float(tokens[1]) - n = int(float(tokens[2])) - comments=' '.join(tokens[3:]) - if len(comments.strip()) > 0: - comments = ' # ' + comments - - if (dn < 0.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+comments+'\n') - elif (179.999 < abs(dn) < 180.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+comments+'\n') - else: - sys.stderr.write('Error: Illegal bondImproper parameters:\n' - ' As of 2013-8-03, LAMMPS doens hot have an improper style\n' - ' which can handle impropers with gamma != 0 or 180\n') - exit(-1) - - - -sys.stdout.write(' } # (end of improper_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Impropers By Type (gaff_imp.py)") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - - impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - sys.stdout.write(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - # The improper-angle is the angle between the planes - # defined by at1,at2,at3, and at2,at3,at3 - # and we list the atoms in this order. - # NOTE: In "gaff.dat", the central atom is the third atom (at3) - # so we have to take this into account when matching atom order. - # http://archive.ambermd.org/201307/0519.html - - -sys.stdout.write(' } # (end of Impropers By Type)\n') -sys.stdout.write('\n') - -# NOTE: AMBER documentation is not clear how the improper angle is defined. -# It's not clear if we should be using the dihedral angle between -# planes I-J-K and J-K-L. As of 2014-4, improper_style cvff does this. -# Even if we create improper interactions with the angle defined between -# the wrong planes, at least the minima should be the same -# (0 degrees or 180 degrees). -# So I'm not too worried we are getting this detail wrong long as -# we generate new impropers realizing that the 3rd atom (K) is the -# central atom (according to AMBER conventions). -# -# http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php -# -# Currently, we only apply improper torsional angles for atoms -# in a planar conformations. Is it clear? -# Junmei diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py deleted file mode 100755 index 818b1fa303..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py +++ /dev/null @@ -1,19 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() - -sys.stdout.write(' write_once(\"Data Masses\") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atype = tokens[0] - mass=tokens[1] - # what is the next number? (the one in tokens[2]?) - comments=' '.join(tokens[3:]) - sys.stdout.write(' @atom:'+atype+' '+mass+' # '+comments+'\n') - -sys.stdout.write(' } # (end of masses)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py deleted file mode 100755 index f24a92b78f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py +++ /dev/null @@ -1,61 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() - -#pair_style = 'lj/charmm/coul/long' - - # NOTE: Long-range coulombic forces were disabled intentionally. (See below) - # If you want to use long-range electrostatics, uncomment these lines: - # Instead I use hybrid lj/charmm/coul/charmm by default, because - # LAMMPS complains if you attempt to use lj/charmm/coul/long on a - # system if it does not contain any charged particles. - # Currently, moltemplate does not assign atomic charge, - # so this problem occurs frequently. - -#pair_style = 'lj/charmm/coul/charmm' -pair_style = 'lj/charmm/coul/long' - -sys.stdout.write(' write_once(\"In Settings\") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atype = tokens[0] - - # UGGHHH - - # OLD CODE: - #sig=tokens[1] - - # CORRECTION #1 - # It looks the number in this part of the file is an atom radii, not a - # diameter. In other words, this number is 0.5*sigma instead of sigma. - # So we multiply it by 2.0. - #sig=str(2.0*float(tokens[1])) - # - # CORRECTION #2 - # It also appears as though they are using this convention for LennardJones - # U(r)=epsilon*((s/r)^12-2*(s/r)^6) instead of 4*eps*((s/r)^12-(s/r)^6) - # ...where "s" is shorthand for "sigma".. - # This means we must ALSO multiply sigma in gaff.dat by 2**(-1.0/6) - # (This change makes the two U(r) formulas equivalent.) - - # I had to figure this out by iterations of trial and error. - # The official AMBER documentation is quite vague about the LJ parameters. - # My apologies to everyone effected by this bug! -Andrew 2014-5-19 - # http://ambermd.org/formats.html#parm.dat - # http://structbio.vanderbilt.edu/archives/amber-archive/2009/5072.php) - - sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0))) - eps=tokens[2] - comments=' '.join(tokens[3:]) - sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig) - if len(comments.strip()) > 0: - sys.stdout.write(' # '+comments) - sys.stdout.write('\n') - - -sys.stdout.write(' } # (end of pair_coeffs)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt deleted file mode 100644 index f110af62ca..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt +++ /dev/null @@ -1,18 +0,0 @@ -This directory contains a tool "emcprm2lt.py" which -converts ".PRM" files containing lists of force-field parameters -in EMC format into MOLTEMPLATE files in ".LT" format. -(Several force fields including MARTINI and SDK have been - converted into moltemplate format using this tool.) - ----- Credit: ---- - -The "emcprm2lt.py" converter was writtin by David Stelter. -The .PRM files we use were written by Pieter J. in 't Veld. - ----- Citation request: ---- - -Since we borrowed force field parameters from files distributed with EMC, -if you use files generated by "emcprm2lt.py", please also cite the EMC paper: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 - - diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py deleted file mode 100755 index 7e97770899..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py +++ /dev/null @@ -1,613 +0,0 @@ -#!/usr/bin/python - -import os, sys, getopt -import datetime - -__version__ = 0.2 - -#################### UNITS #################### -# Only used with --units flag -econv = 1.0 # Additional Factor for unit conversion if needed (energies) -lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths) -dconv = 1.0 # Additional Factor for unit conversion if neededa (densities) -############################################### - -print('\nEMC 2 LT conversion tool: v%s\n' % __version__) - -def helpme(): - print 'Help for the EMC 2 LT conversion tool\n' - print 'Input takes a list of files in EMC .prm format to be read.' - print 'Additional styles (bond, angle, etc) can be modified via the',\ - 'command line. Any valid LAMMPS style can be used.\n' - print 'Styles include:' - print '--pair-style=' - print '--bond-style=' - print '--angle-style=' - print '--dihedral-style=' - print '--improper-style=\n' - print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\ - 'harmonic \n' - print 'Other commands:' - print '--name= provides basename for output file if desired\n' - print '--units flag for manual units (no parameter needed)\n' - print 'Usage example:' - print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic' - print '' - -def Abort(): - print 'Aborting...' - sys.exit() - -def WriteInit(): -# Write generic LAMMPS settings, likely need additional on a per-ff basis - foutput.write(' write_once("In Init") {\n') - foutput.write(' # Warning: This is a very generic "In Init" section, further\n') - foutput.write(' # modification prior to any simulation is extremely likely\n') - foutput.write(' units real\n') - foutput.write(' atom_style full\n') - foutput.write(' bond_style hybrid %s\n' % bstyle) - if angle_flag: - foutput.write(' angle_style hybrid %s\n' % astyle) - if torsion_flag: - foutput.write(' dihedral_style hybrid %s\n' % dstyle) - if improp_flag: - foutput.write(' improper_style hybrid %s\n' % istyle) - foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle, - float(inner[0])*lconv, float(cutoff[0])*lconv)) - if pair14[0] == 'OFF': - foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n') - else: - print 'Warning: special_bonds needed, add to "In Init" section\n' - foutput.write(' } # end init\n') - -def Units(length_flag, energy_flag, density_flag): -# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real' - print 'Attempting to auto-convert units... This should always be double-checked',\ - ' especially for unique potential styles' - global lconv; global econv; global dconv - if length_flag: - print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms' - if length[0] == 'NANOMETER': - lconv = 10.0 - print ' nanometer -> angstrom' - elif length[0] == 'MICROMETER': - lconv = 10000.0 - print ' micrometer -> angstrom' - elif length[0] == 'METER': - lconv = 10000000000.0 - print ' meter -> angstrom' - else: - print 'Length units NOT converted' - if energy_flag: - print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol' - if energy[0] == 'KJ/MOL': - econv = 0.239006 - print ' kj/mol -> kcal/mol' - elif energy[0] == 'J/MOL': - econv = 0.000239006 - print ' j/mol -> kcal/mol' - elif energy[0] == 'CAL/MOL': - econv = 0.001 - print ' cal/mol -> kcal/mol' - else: - print 'Energy units NOT converted' - if density_flag: - print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3' - if density[0] == 'KG/M^3': - dconv = 0.001 - print ' kg/m^3 -> g/cm^3' - else: - print 'Density units NOT converted' - return lconv, econv, dconv - -def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag): -# Check type of potential, determine type of unit conversion is necessary - global beconv - if angle_flag: - global aeconv - if torsion_flag: - global deconv - if improp_flag: - global ieconv - if manual_flag == False: - # Chk bond potential - if bstyle == '' or bstyle == 'harmonic': - beconv = econv / (2*pow(lconv,2)) - else: - print 'Cannot find bond potential type, use manual units' - Abort() - if angle_flag: - if astyle == '' or astyle == 'harmonic': - aeconv = econv - elif astyle == 'cosine/squared': - aeconv = econv / 2 - elif astyle == 'sdk': - aeconv = econv - else: - print 'Cannot find angle potential type, use manual units' - Abort() - # torsion and improper not implemented fully - elif torsion_flag: - if dstyle == '' or dstyle == 'harmonic': - deconv = econv - else: - print 'Cannot find torsion potential type, use manual units' - Abort() - elif improp_flag: - if istyle == '' or istyle == 'harmonic': - ieconv = econv - else: - print 'Cannot find improper potential type, use manual units' - Abort() - else: - # Modify as needed - print 'Warning: Manual units used, set potential conversion units in script' - beconv = 1 - if angle_flag: - aeconv = 1 - if torsion_flag: - deconv = 1 - if improp_flag: - ieconv = 1 - - -### Parse input ### -if len(sys.argv) == 1: - helpme() - sys.exit() -manual_units = False # Turned on via command line -args = list(sys.argv[1:]) -myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=', - 'dihedral-style=', 'improper-style=', 'name=', 'units']) -filenames = list(args) -pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = '' -name = '' -for opt, arg in myopts: - if opt in ('-f'): - filenames = arg - elif opt in ('--pair-style'): - pstyle = arg - elif opt in ('--bond-style'): - bstyle = arg - elif opt in ('--angle-style'): - astyle = arg - elif opt in ('--dihedral-style'): - dstyle = arg - elif opt in ('--improper-style'): - istyle = arg - elif opt in ('--name'): - name = arg - elif opt in ('--units'): - manual_units = True - print 'Manual units enabled, modify python script accordingly' - elif opt in ('-h', '--help'): - helpme() - sys.exit() - -### Check input filenames, make sure they exist ### -print 'Converting: ' -for i in range(len(filenames)): - if os.path.isfile(filenames[i]): - print '', filenames[i] - else: - print 'invalid filename:', filenames[i] - Abort() -print 'from EMC .prm to moltemplate .lt format\n' - -### Open all files ### -f = [open(fname, 'r') for fname in filenames] - -### All these settings from DEFINE should be list of fixed size ### -ffname = [[] for i in range(len(f))] -fftype = [[] for i in range(len(f))] -version = [[] for i in range(len(f))] -created1 = [[] for i in range(len(f))] -created2 = [[] for i in range(len(f))] -length = [[] for i in range(len(f))] -energy = [[] for i in range(len(f))] -density = [[] for i in range(len(f))] -mix = [[] for i in range(len(f))] -nbonded = [[] for i in range(len(f))] -inner = [[] for i in range(len(f))] -cutoff = [[] for i in range(len(f))] -pair14 = [[] for i in range(len(f))] -angle_def = [[] for i in range(len(f))] -torsion_def = [[] for i in range(len(f))] -improp_def = [[] for i in range(len(f))] # not all prm have this - -### Parse DEFINE section, save info for each file ### -for i in range(len(f)): - grab = False - for line in f[i]: - if line.strip() == 'ITEM DEFINE': - grab = True - elif line.strip() == 'ITEM END': - grab = False - elif grab: - if line.startswith('FFNAME'): - ffname[i] = line.split()[1].strip() - if line.startswith('FFTYPE'): - fftype[i] = line.split()[1].strip() - if line.startswith('VERSION'): - version[i] = line.split()[1].strip() - if line.startswith('CREATED'): - created1[i] = line.split()[1].strip() - created2[i] = line.split()[2].strip() - if line.startswith('LENGTH'): - length[i] = line.split()[1].strip() - if line.startswith('ENERGY'): - energy[i] = line.split()[1].strip() - if line.startswith('DENSITY'): - density[i] = line.split()[1].strip() - if line.startswith('MIX'): - mix[i] = line.split()[1].strip() - if line.startswith('NBONDED'): - nbonded[i] = line.split()[1].strip() - if line.startswith('INNER'): - inner[i] = line.split()[1].strip() - if line.startswith('CUTOFF'): - cutoff[i] = line.split()[1].strip() - if line.startswith('PAIR14'): - pair14[i] = line.split()[1].strip() - if line.startswith('ANGLE'): - angle_def[i] = line.split()[1].strip() - if line.startswith('TORSION'): - torsion_def[i] = line.split()[1].strip() - if line.startswith('IMPROP'): - improp_def[i] = line.split()[1].strip() - -### Sanity Checks ### -for i in range(len(f)): - for j in range(len(f)): - if ffname[j] != ffname[i]: - print 'force field files do not match' - Abort() - if length[j] != length[i]: - print 'units not identical between files' - Abort() - if energy[j] != energy[i]: - print 'units not identical between files' - Abort() - if density[j] != density[i]: - print 'units not identical between files' - Abort() - if inner[j] != inner[i]: - print 'inner cutoff not identical between files' - Abort() - if cutoff[j] != cutoff[i]: - print 'cutoff not identical between files' - Abort() - if pair14[j] != pair14[i]: - print '1-4 pair interaction not consistent between files' - Abort() - -### Check if sections exist in PRM file ### -angle_flag = False; torsion_flag = False; improp_flag = False -for i in range(len(f)): - if angle_def[i] == 'WARN': - angle_flag = True - if torsion_def[i] == 'WARN': - torsion_flag = True - if improp_def[i] == 'WARN': - improp_flag = True - -### Check which units to use, trip convert flags ### -length_flag = False; energy_flag = False; density_flag = False -if length[0] != 'ANGSTROM': - length_flag = True -if energy[0] != 'KCAL/MOL': - energy_flag = True -if density[0] != 'G/CC': - density_flag = True -if manual_units == True: - length_flag = False - energy_flag = False - density_flag = False -Units(length_flag, energy_flag, density_flag) - -### Read Whole File, save to lists ### -# Non-crucial sections include -# BONDS, ANGLE, TORSION, IMPROP, NONBOND -# Read all sections every time, only output sections when flags tripped -f = [open(fname, 'r') for fname in filenames] -masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = [] -equiv = [] -for i in range(len(f)): - MASS = False - NONBOND = False - BOND = False - ANGLE = False - TORSION = False - IMPROP = False - EQUIV = False - for line in f[i]: - if line.strip() == 'ITEM MASS': - MASS = True - elif line.strip() == 'ITEM END': - MASS = False - elif MASS: - if not line.startswith('#'): - if not line.startswith('\n'): - masses.append(line.strip().split()) - if line.strip() == 'ITEM NONBOND': - NONBOND = True - elif line.strip() == 'ITEM END': - NONBOND = False - elif NONBOND: - if not line.startswith('#'): - if not line.startswith('\n'): - nonbond.append(line.strip().split()) - if line.strip() == 'ITEM BOND': - BOND = True - elif line.strip() == 'ITEM END': - BOND = False - elif BOND: - if not line.startswith('#'): - if not line.startswith('\n'): - bond.append(line.strip().split()) - if line.strip() == 'ITEM ANGLE': - ANGLE = True - elif line.strip() == 'ITEM END': - ANGLE = False - elif ANGLE: - if not line.startswith('#'): - if not line.startswith('\n'): - angle.append(line.strip().split()) - if line.strip() == 'ITEM TORSION': - TORSION = True - elif line.strip() == 'ITEM END': - TORSION = False - elif TORSION: - if not line.startswith('#'): - if not line.startswith('\n'): - torsion.append(line.strip().split()) - if line.strip() == 'ITEM IMPROP': - IMPROP = True - elif line.strip() == 'ITEM END': - IMPROP = False - elif IMPROP: - if not line.startswith('#'): - if not line.startswith('\n'): - improp.append(line.strip().split()) - if line.strip() == 'ITEM EQUIVALENCE': - EQUIV = True - elif line.strip() == 'ITEM END': - EQUIV = False - elif EQUIV: - if not line.startswith('#'): - if not line.startswith('\n'): - equiv.append(line.strip().split()) -### Close prm files ### -for fname in f: - fname.close() - -### Sanity checks before writing LT files ### -# Check Equiv -for i in range(len(equiv)): - for j in range(len(equiv)): - if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]): - print 'Error: Identical atom types with different equivalences' - Abort() -# Check Masses -for i in range(len(masses)): - for j in range(len(masses)): - if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]): - print 'Error: Identical types with different mass' - Abort() -# Check Nonbond -for i in range(len(nonbond)): - for j in range(len(nonbond)): - if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])): - print nonbond[i], nonbond[j] - print 'Error: Identical types with different pair-interactions' - Abort() - -### Remove double equivalences ### -for i in range(len(equiv)): - once = True - for j in range(len(equiv)): - if (equiv[i][0] == equiv[j][0]) and once: - once = False - elif (equiv[i][0] == equiv[j][0]): - equiv[j][1] = None - equiv[j][2] = 'duplicate' - if len(equiv[i]) != 6: - print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\ - 'skipping type, topology may not be complete' - equiv[i][1] = None - equiv[i][2] = 'invalid_format' - -### Check Potential Styles and Set Units ### -ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag) - -### Set output LT file ### -fname = 'ff_output.lt' -if name == '': - fname = ffname[0] + '.lt' -else: - fname = name + '.lt' -foutput = open(fname, 'w') - -### Output to LT format ### -foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today()))) -foutput.write('#\n# ') -for i in range(len(sys.argv)): - foutput.write('%s ' % sys.argv[i]) -foutput.write('\n') -foutput.write('#\n') -foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n') -foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' % - (ffname[0], fftype[0], version[0], created1[0], created2[0])) -foutput.write('\n') -foutput.write('%s {\n' % ffname[0]) - -# Charges not necessary? emc file assign charges in smiles, which would -# be in the per-molecule files created by moltemplate user... not here - -### Mass Info ### -foutput.write(' write_once("Data Masses") {\n') -for i in range(len(masses)): - if equiv[i][1] != None: - foutput.write(' @atom:%s %f # %s\n' % - (masses[i][0], float(masses[i][1]), masses[i][0])) -foutput.write(' } # end of atom masses\n\n') - -### Equiv Info ### -# Write Equivalence -foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n') -for i in range(len(equiv)): - if equiv[i][1] != None: - foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' % - (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5])) -foutput.write(' # END EQUIVALENCE\n\n') -# Sanity check equivalences vs masses -for i in range(len(equiv)): - check = None - for j in range(len(masses)): - if equiv[i][0] == masses[j][0]: - check = 'success' - if check == None: - print equiv[i], masses[j] - print 'Atom defined in Equivlances, but not found in Masses' - Abort() -# Sanity check masses vs equivalences -for i in range(len(masses)): - check = None - for j in range(len(masses)): - if masses[i][0] == equiv[j][0]: - check = 'success' - if check == None: - print masses[i], equiv[j] - print 'Atom defined in Masses, but not found in Equivlances' - Abort() - -### Nonbonded Info ### -if pstyle == '': - print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long' - pstyle = 'lj/cut/coul/long' -foutput.write(' write_once("In Settings") {\n') -foutput.write(' # ----- Non-Bonded interactions -----\n') -# Add new types from equivalence -for i in range(len(equiv)): - once = True - for j in range(len(nonbond)): - # Get terms for new types - if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]): - if not equiv[i][1] == nonbond[j][1]: - line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3]) - nonbond.append(line.split()) - if once: - once = False - line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3]) - nonbond.append(line.split()) - if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]): - line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3]) - if line.split() != nonbond[-1]: - nonbond.append(line.split()) -for i in range(len(nonbond)): - atom1name = None - atom2name = None - stylename = pstyle - if pstyle == 'lj/sdk' or pstyle == 'lj/sdk/coul/long': - stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5]) - # Cross Terms + Diagonal, normal - for j in range(len(equiv)): - if nonbond[i][0] == equiv[j][0]: - atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) - if nonbond[i][1] == equiv[j][0]: - atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) - if atom1name == None or atom2name == None: - print atom1name, atom2name, nonbond[i] - print 'Error: Atom in Nonbonded Pairs not found in Equivalences' - Abort() - foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % - (atom1name, atom2name, stylename, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv)) - foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1])) -foutput.write(' } # end of nonbonded parameters\n\n') - -### Bond Info ### -if bstyle == '': - print 'Warning: no bond potential provided, assuming harmonic' - bstyle == 'harmonic' -foutput.write(' write_once("In Settings") {\n') -foutput.write(' # ----- Bonds -----\n') -for i in range(len(bond)): - foutput.write(' bond_coeff @bond:%s-%s %s %f %f' % - (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv)) - foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1])) -foutput.write(' }\n\n') -foutput.write(' write_once("Data Bonds By Type") {\n') -for i in range(len(bond)): - foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' % - (bond[i][0], bond[i][1], bond[i][0], bond[i][1])) -foutput.write(' } # end of bonds\n\n') - -### Angle Info ### -if angle_flag: - if astyle == '': - print 'Warning: no angle potential provided, assuming harmonic' - astyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Angles -----\n') - for i in range(len(angle)): - if (len(angle[i]) > 5): # Check if extra data in angle array - foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % - (angle[i][0], angle[i][1], angle[i][2], str(angle[i][5]), float(angle[i][3])*aeconv, float(angle[i][4]))) - foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) - else: - foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % - (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4]))) - foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Angles By Type") {\n') - for i in range(len(angle)): - foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' % - (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2])) - foutput.write(' } # end of angles\n\n') - -### Torsion/Dihedral Info ###a -# Incomplete -if torsion_flag: - if dstyle == '': - print 'Warning: no dihedral/torsion potential provided, assuming harmonic' - dstyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Dihedrals -----\n') - for i in range(len(torsion)): - foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' % - (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6]))) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Dihedrals By Type") {\n') - for i in range(len(torsion)): - foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' % - (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3])) - foutput.write(' } # end of dihedrals\n\n') - -### Improper Info ### -# Incomplete -ieconv = econv # improper coeff conversion -if improp_flag: - if istyle == '': - print 'Warning: no improper potential provided, assuming harmonic' - istyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Impropers -----\n') - # As discussed, a check for convention of impropers is probably needed here - for i in range(len(improp)): - foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' % - (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle, - float(improp[i][4]), float(improp[i][5]))) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Impropers By Type") {\n') - for i in range(len(improp)): - foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' % - (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3])) - foutput.write(' } # end of impropers\n\n') - -### Initialization Info ### -print 'Warning: Attempting to write generic "In Init" section,',\ - 'further modification after this script is extremely likely' -WriteInit() - -foutput.write('} # %s\n' % ffname[0]) -sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py deleted file mode 100755 index 7c4c6abc73..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py +++ /dev/null @@ -1,4536 +0,0 @@ -#! /usr/bin/env python -# Author: Andrew Jewett (jewett.aij at g mail) -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2017, California Institute of Technology -# All rights reserved. - -""" -This standalone python script can be used to convert force-field data -in FRC files (a.k.a. "MSI", "Accelrys", "BIOSYM", "DISCOVERY" files) -...into MOLTEMPLATE/LAMMPS compatible format (.LT files). - -Once converted into moltemplate (.LT) format, users can use these files with -MOLTEMPLATE to prepare LAMMPS simulations of molecules using these force fields -(without needing any additional software such as msi2lmp). - -There are several examples of MSI files in the "tools/msi2lmp/frc_files/" -directory which is distributed with LAMMPS. - -Limitations: - -Currently (2017-10) this script ignores the "template" information in .FRC files. -When defining a new type of molecule, the user must carefully choose the -complete atom type for each type of atom in the molecule. In other words, -MOLTEMPLATE will not attempt to determine (from local context) whether -a carbon atom somewhere in your molecule happens to be an SP3 carbon -(ie. "c4" in the COMPASS force-field), or an aromatic carbon ("c3a"), -or something else (for example). This information is typically contained -in the "templates" section of these files, and this script currently ignores -that information. Instead, the user must determine which type of carbon atom -it is manually, for all of the carbon atoms in that kind of molecule. -(This only needs to be done once per molecule definition. - Once a type of molecule is defined, it can be copied indefinitely.) - -""" - - -__author__ = 'Andrew Jewett' -__version__ = '0.2.1' -__date__ = '2017-10-15' - - -import sys -import os - -from collections import defaultdict, OrderedDict -from operator import itemgetter - - -g_program_name = __file__.split('/')[-1] - - -doc_msg = \ - "Typical Usage:\n\n" + \ - " " + g_program_name + " -name COMPASS < compass_published.frc > compass.lt\n\n" + \ - " where \"compass_published.frc\" is a force-field file in MSI format.\n" + \ - " \"comass.lt\" is the corresponding file converted to moltemplate format\n" + \ - " and \"COMPASS\" is the name that future moltemplate users will use to refer\n" + \ - " to this force-field (optional).\n" + \ - "Optional Arguments\n" + \ - " -name FORCEFIELDNAME # Give the force-field a name\n" + \ - " -file FILE_NAME # Read force field parameters from a file\n" + \ - " -url URL # Read force field parameters from a file on the web\n" + \ - " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ - " Sometimes an FRC file contains multiple versions. In that case,\n"+\ - " you can select between them using these optional arguments:\n"+\ - " -pair-style \"PAIRSTYLE ARGS\" # LAMMPS pair style and cutoff arg(s)\n" + \ - " -bond-style BONDSTYLE # desired LAMMPS bond style (default: \"class2\")\n" + \ - " -angle-style ANGLESTYLE # desired LAMMPS angle style\n" + \ - " -dihedral-style DIHEDRALSTYLE # desired LAMMPS dihedral style\n" + \ - " -improper-style IMPROPERSTYLE # desired LAMMPS improper style\n" + \ - " -hbond-style \"HBONDTYLE ARGS\" # LAMMPS hydrogen-bond style and args\n" - - -# " -auto # Consider auto_equivalences in the .frc file \n"+\ - - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - (Raising this exception implies that the caller has provided - a faulty input file or argument.) - - """ - - def __init__(self, err_msg): - self.err_msg = err_msg - - def __str__(self): - return self.err_msg - - def __repr__(self): - return str(self) - -# It seems like there are no ordered sets in python, (a set that remembers the -# order that you added elements), so I built one by wrapping OrderedDict() - -class MyOrderedSet(object): - def __init__(self, l): - self.d = OrderedDict() - for x in l: - self.d[x] = True - def __add__(self, x): - self.d[x] = True - def __delitem__(self, x): - del self.d[x] - def __contains__(self, x): - return x in self.d - def __iter__(self): - self.p = iter(self.d) - return self - def __next__(self): - return next(self.p) - # the following wrappers might be necessary for python2/3 compatibility: - def add(self, x): - self.__add__(x) - def del_item(self, x): - self.__del_item__(x) - def iter(self): - return self.__iter__() - def next(self): - return self.__next__() - # no need to bother with set unions and intersections - - -def NSplitQuotedString(string, - nmax, - quotes, - delimiters=' \t\r\f\n', - escape='\\', - comment_char='#'): - """ - Split a quoted & commented string into at most "nmax" tokens (if nmax>0), - where each token is separated by one or more delimeter characters - in the origingal string, and quoted substrings are not split, - This function returns a list of strings. Once the string is split Nmax - times, any remaining text will be appended to the last entry of the list. - Comments are stripped from the string before splitting begins. - """ - tokens = [] - token = '' - reading_token = True - escaped_state = False - quote_state = None - for c in string: - - if (c in comment_char) and (not escaped_state) and (quote_state == None): - if len(token) > 0: - tokens.append(token) - return tokens - - elif (c in delimiters) and (not escaped_state) and (quote_state == None): - if reading_token: - if (nmax == 0) or (len(tokens) < nmax-1): - if len(token) > 0: - tokens.append(token) - token = '' - reading_token = False - else: - token += c - elif c in escape: - if escaped_state: - token += c - reading_token = True - escaped_state = False - else: - escaped_state = True - # and leave c (the '\' character) out of token - elif (c in quotes) and (not escaped_state): - if (quote_state != None): - if (c == quote_state): - quote_state = None - else: - quote_state = c - token += c - reading_token = True - else: - if (c == 'n') and (escaped_state == True): - c = '\n' - elif (c == 't') and (escaped_state == True): - c = '\t' - elif (c == 'r') and (escaped_state == True): - c = '\r' - elif (c == 'f') and (escaped_state == True): - c = '\f' - token += c - reading_token = True - escaped_state = False - - if len(token) > 0: - tokens.append(token) - return tokens - - - - -def SplitQuotedString(string, - quotes='\'\"', - delimiters=' \t\r\f\n', - escape='\\', - comment_char='#'): - - return NSplitQuotedString(string, - 0, - quotes, - delimiters, - escape, - comment_char) - - - - -def RemoveOuterQuotes(text, quotes='\"\''): - if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): - return text[1:-1] - else: - return text - - -def SortByEnds(l_orig): - """ - Convenient to have a one-line macro for swapping list order if first>last - """ - l = [x for x in l_orig] - if l[0] > l[-1]: - l.reverse() - return l - - - -#def Repl(tokens, a, b): -# return [(b if x==a else x) for x in tokens] - -def DecodeAName(s): - if s.find('auto') == 0: - s = s[4:] - if s == 'X': # special case: deal with strings like 'X' - return '*' - return s - - -def EncodeAName(s): - """ - Handle * characters in MSI atom names - """ - - if s.find('auto') == 0: - s = s[4:] - # If the atom name begins with *, then it is a wildcard - if s[:1] == '*': # special case: deal with strings like *7 - return 'X' # These have special meaning. Throw away the integer. - # (and replace the * with an X) - - # If the * character occurs later on in the atom name, then it is actually - # part of the atom's name. (MSI force fields use many strange characters in - # atom names.) Here we change the * to \* to prevent the atom name from - # being interpreted as a wild card in the rules for generating bonds, - # angles, dihedrals, and impropers. - - return s.replace('*','star').replace('\'','prime').replace('"','dblpr') - # '*' is reserved for wildcards in moltemplate - # 'star' is a string that is unused in any - # of the force fields I have seen so far. - # Similarly quote characters (' and ") confuse - # moltemplate, so we replace them with something else. - - # The following approach doesn't work (mistakenly thinks '\*' = wildcard) - #return s.replace('*','\\*') # this prevents ttree_lex.MatchesAll() - # # from interpreting the '*' as a wildcard - - -def DetermineAutoPriority(anames): - """ - Given a list of atom names (including wildcards), generate a number - indicating the priority the interaction between these atoms should have: - Scan through list of strings anames, looking for patterns of the form - *n - where n is an integer. - Make sure this pattern only appears once and return n to the caller. - (These patterns are used by MSI software when using "auto_equivalences" - to look up force field parameters for bonded interactions. - The higher the integer, the lower the priority. - For details, see "Forcefield based simulations" PDF, Cerius2, p 87) - Ordinary wildcards ('*' characters not followed by integers) have the - lowest possible priority. (Each time a '*' string appears in the - list of arguments, the priority value increases by HUGE_VAL.) - """ - - # This is terrible code. - - n = -1.0 - num_blank_wildcards = 0 - for a in anames: - # Sometimes the first atom name contains the prefix 'auto'. Remove this - if a.find('auto') == 0: - a = a[4:] - if a[:1] == '*': - #if a[:1] == 'X': - if len(a) > 1: - if n == -1.0: - n = float(a[1:]) - elif n != float(a[1:]): - # Make sure if present, the number appears only once in the list of atom names - raise InputError('Error: Inconsistent priority integers in the following interaction:\n' - ' ' + ' '.join(anames) + '\n') - else: - num_blank_wildcards += 1 - - # A "blank" wildcard (not followed by a number eg '*') has a very low priority - # Give it a high number, because this corresponds to low priority. Very confusing - # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) - HUGE_VAL = 1.0e5 - return n + num_blank_wildcards*HUGE_VAL - - - - -#def DeterminePriority(is_auto, -# anames, -# version): -# """ -# Determine the priority of an interaction from -# 1) whether or not it is an "auto" interaction -# 2) what is the force-field "version" (a number) -# 3) what are the names of the atoms (for auto_equivalences only, -# some atom "names" are wildcards followed by integers. use the integer) -# """ -# -# if is_auto: -# n = DetermineAutoPriority(anames) -# return (is_auto, n) -# else: -# return (is_auto, -version) - - -def DetermineNumericPriority(is_auto, - anames, - version): - """ - Determine the priority of an interaction from - 2) what is the force-field "version" (a number) - 3) what are the names of the atoms (for auto_equivalences only, - some atom "names" are wildcards followed by integers. use the integer) - """ - - if is_auto: - n = DetermineAutoPriority(anames) - return n # low priority integers <--> high priority () - else: - return -float(version) # later version numbers <--> higher priority - # (multiplying by -1 compensates for this) - # Note: this means auto interactions always have - # lower priority because their numeric priority - # will be a positive number. Otherwise the - # numeric priority will be a negative number - # (...corresponding to a higher priority - # I don't like this complicated priority system - # but I didn't invent it. It's not my fault.) - - -def IsAutoAtom(atom_name): - return atom_name[-1:] == '_' - - -#def PossibleAutoAtom(atom_name): -# """ Auto-equivalences are alternate atom names used in "auto" -# interactions. (These are low priority interactions used as a -# last resort when the interaction parameters could not be located -# by any other means). Each atom is given an alternate name which -# is used in this kind of interaction. These names typically end -# '_' followed by an optional integer. Example "auto" atom names -# are 'c3m_' and 'c=_3'. Unfortunately some ordinary atom names -# also end in an integer preceeded by a _ character. But they -# never end in a '_' character. Here we check for both.""" -# -# i = atom_name.rfind('_') -# if (i == -1) or str.isdigit(atom_name[i:]): -# return True -# return False - - - -def IsAutoInteraction(interaction_name): - return interaction_name.find('auto') == 0 - - -#def IsAutoInteraction(interaction_name): -# anames = ExtractAtomNames(interaction_name) -# for a in anames: -# if IsAutoAtom(a): -# return True -# if not PossibleAutoAtom(a): -# return False -# return True - - - - -def EncodeInteractionName(anames, - is_auto = False): - if is_auto == False: - is_auto = False - # Is the line containing anames from an "_auto" section of - # the FRC file? (I am trying to infer this from whether or - # not any of the atom names are followed by the '_' character.) - for s in anames: - if IsAutoAtom(s): - is_auto = True - if is_auto: - priority = DetermineAutoPriority(anames) - # (If an atom name is a wildcard '*' followed by - # an integer, DetermineAutoPriority() will return - # that integer. Otherwise it will return '') - #return str(priority)+'auto'+','.join(anames) - return 'auto'+','.join(anames) - - return ','.join(anames) - - - -def ExtractANames(interaction_name): - if IsAutoInteraction(interaction_name): - return interaction_name[4:].split(',') - return interaction_name.split(',') - - - -def OOPImproperNameSort(aorig): - assert(len(aorig) == 4) - atom_names = map(EncodeAName, aorig) - if atom_names[0] < atom_names[3]: - return (atom_names, [0,1,2,3]) - else: - return ([atom_names[3], - atom_names[1], - atom_names[2], - atom_names[0]], - [3,1,2,0]) - - -def Class2ImproperNameSort(aorig): - """ - This function takes a list of 4 strings as an argument representing 4 atom - names for atoms participating in an "improper" ("wilson-out-of-plane") - interaction. This function assumes the second atom is the central ("hub") - atom in the interaction, and it sorts the remaining atoms names. - This function also replaces any occurence of \"*\" with \"X\". - The new list is returned to the caller, along with the permutation. - """ - assert(len(aorig) == 4) - atom_names = [a for a in map(EncodeAName, aorig)] - z = [x for x in zip([atom_names[0], atom_names[2], atom_names[3]], - [0,2,3])] - z.sort() - l = [z[0][0], atom_names[1], z[1][0], z[2][0]] - p = [z[0][1], 1, z[1][1], z[2][1]] - return (l, p) - - - -def Parity(p): - """ compute the parity of a permutation - (credit: "Weeble") - """ - permutation = list(p) - length = len(permutation) - elements_seen = [False] * length - cycles = 0 - for index, already_seen in enumerate(elements_seen): - if already_seen: - continue - cycles += 1 - current = index - while not elements_seen[current]: - elements_seen[current] = True - current = permutation[current] - return (length-cycles) % 2 == 0 - - - -def ImCrossTermID(atom_names): - """ - # From a list of 4 atom names, corresponding two a pair - # of angles between atoms# 3,2,1 and 3,2,4, - # and replaces the list of atoms with a canonical tuple - # which eliminates order ambiguity. - # If you swap the first and last atom (#1 and #4), then - # the -pair- of angles is the same. Hence if atom #1 - # has a name which is lexicographically less than atom #4, - # swap atoms 1 and 4. - """ - if atom_names[0] <= atom_names[3]: - return (atom_names[0]+','+atom_names[1]+','+ - atom_names[2]+','+atom_names[3]) - else: - return (atom_names[3]+','+atom_names[1]+','+ - atom_names[2]+','+atom_names[0]) - - - - -def AtomsMatchPattern(anames, pattern): - """ - Check whether the list of atom names "anames" matches "pattern" - (Both arguments are lists of strings, but some of the strings - in pattern may contain wildcard characters followed by - "priority" numbers. Matches with lower priority numbers are - given preference whenever multiple distinct matches are found. - (Note: This function does not check patterns in reverse order.) - """ - #sys.stderr.write('DEBUG: checking whether '+str(anames)+' matches '+str(pattern)+'\n') - assert(len(anames) == len(pattern)) - matched = True - for d in range(0, len(pattern)): - if (pattern[d] == anames[d]) or (pattern[d][0] == '*'): - if pattern[d][0] == '*': - priority = int(pattern[d][1:]) - else: - priority = 0 - else: - matched = False - if matched: - #sys.stderr.write('DEBUG: '+str(anames)+' matches '+str(pattern)+'\n') - return priority - else: - return None - - -def LookupBondLength(a1, a2, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto): - """ - Try to find bond parameters between atoms whose original - atom names (without equivalences) are a1 and a2. - Then return both the equilibrium bond length for that bond, - as well as the equivalent atom names used to lookup that bond. - (These could be stored in either atom2equiv_bond or atom2auto_bond.) - If a match was not found, return None. - """ - return_val = None - anames = (atom2equiv_bond[a1], atom2equiv_bond[a2]) - bond_name = EncodeInteractionName(SortByEnds(anames)) - if bond_name in bond2r0: - return_val = (bond2r0[bond_name], - [anames[0], anames[1]], - False) - # If no bond between these atoms is defined, - # check the bonds in the _auto section(s) - # This is a lot messier. - elif ((a1 in atom2auto_bond) and (a2 in atom2auto_bond)): - anames = [atom2auto_bond[a1], atom2auto_bond[a2]] - # Because _auto interactions can contain wildcards, - # there can be multiple entries in bond2r0_auto[] - # for the same list of atom names, and we have to - # consider all of them, and pick the one with the - # most priority (ie. whose priority number is lowest). - # (Note: The MSI file format uses low priority numbers - # to indicate high priority. Somewhat confusing. - # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) - HUGE_VAL = 2000000000 - best_priority = HUGE_VAL - pattern = ['',''] - for (pattern[0],pattern[1]), r0 in bond2r0_auto.items(): - priority = AtomsMatchPattern(anames, pattern) - if (priority != None) and (priority < best_priority): - best_priority = priority - return_val = (r0, anames, True) - # try again with the atom type names in reverse order - priority = AtomsMatchPattern([anames[1],anames[0]], pattern) - if ((priority != None) and - (priority < best_priority)): #(note: low priority numbers = high priority) - best_priority = priority - return_val = (r0, anames, True) - #if return_val != None: - # sys.stderr.write('DEBUG: For atoms '+str((a1,a2))+' ... bond_length, batom_names = '+str(return_val)+'\n') - return return_val - - - - - - - - -def LookupBondAngle(a1, a2, a3, - atom2equiv_angle, - angle2theta0_or, - atom2auto_angle, - angle2theta0_auto_or): - """ - Try to find angle parameters between atoms whose original atom - names (without equivalences) are a1, a2, and a3. Then return - both the equilibrium rest angle for that 3body interaction - as well as the equivalent atom names used to look it up. (These - could be stored in either atom2equiv_angle or atom2auto_angle.) - If a match was not found, return None. - """ - return_val = None - anames = (atom2equiv_angle[a1], atom2equiv_angle[a2], atom2equiv_angle[a3]) - angle_name = EncodeInteractionName(SortByEnds(anames)) - if angle_name in angle2theta0_or: - return_val = (angle2theta0_or[angle_name], - [anames[0], anames[1], anames[2]], - False) - - # If no angle between these atoms is defined, - # check the angles in the _auto section(s) - # This is a lot messier. - elif ((a1 in atom2auto_angle[0]) and - (a2 in atom2auto_angle[1]) and - (a3 in atom2auto_angle[2])): - - anames = [atom2auto_angle[0][a1], - atom2auto_angle[1][a2], - atom2auto_angle[2][a3]] - #sys.stderr.write('DEBUG: LookupBondAngle(): a1,a2,a3=('+ - # a1+','+a2+','+a3+'), anames='+str(anames)+'\n') - - # Because _auto interactions can contain wildcards, - # there can be multiple entries in angle2theta0_auto_or[] - # for the same list of atom names, and we have to - # consider all of them, and pick the one with the - # most priority (ie. whose priority number is lowest). - # (Note: The MSI file format uses low priority numbers - # to indicate high priority. Somewhat confusing.) - HUGE_VAL = 2000000000 - best_priority = HUGE_VAL # (ie. low priority) - pattern = ['','',''] - for (pattern[0],pattern[1],pattern[2]), theta0 in angle2theta0_auto_or.items(): - priority = AtomsMatchPattern(anames, pattern) - if ((priority != None) and - (priority < best_priority)): #(note: low priority numbers = high priority) - best_priority = priority - return_val = (theta0, anames, True) - # try again with the atom type names in reverse order - priority = AtomsMatchPattern([anames[2],anames[1],anames[0]], pattern) - if (priority != None) and (priority < best_priority): - best_priority = priority - return_val = (theta0, anames, True) - #if return_val != None: - # sys.stderr.write('DEBUG: For atoms '+str((a1,a2,a3))+' ... rest_angle, anames = '+str(return_val)+'\n') - return return_val - - - - - - - - -def Equivalences2ffids(lines_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper): - """ - This function reads a list of lines containing "equivalences" and - "auto_equivalences" from an MSI-formatted .FRC file. - Then, for each atom type, it generates a long string which includes the - original atom type name as well as all of the equivalences it belongs to. - Later on, when it is time to generate angles, dihedrals, or impropers, - moltemplate will search for patterns contained in these strings to decide - which type of interaction to generate. - This function returns a dictionary that converts the original atom type name - into these strings. - """ - for line in lines_equivalences: - #tokens = SplitQuotedString(line.strip(), - # comment_char='!>') - - # skip past both '!' and '>' characters - ic1 = line.find('!') - ic = ic1 - ic2 = line.find('>') - if ic2 != -1 and ic2 < ic1: - ic = ic2 - if ic != -1: - line = line[:ic] - else: - line = line.rstrip('\n') - tokens = line.strip().split() - #sys.stderr.write('DEBUG Equivalences2ffids():\n' - # ' tokens = '+str(tokens)+'\n') - atype = EncodeAName(tokens[2]) - atom2equiv_pair[atype] = EncodeAName(tokens[3]) - atom2equiv_bond[atype] = EncodeAName(tokens[4]) - atom2equiv_angle[atype] = EncodeAName(tokens[5]) - atom2equiv_dihedral[atype] = EncodeAName(tokens[6]) - atom2equiv_improper[atype] = EncodeAName(tokens[7]) - - atom2ffid = OrderedDict() - for atom in atom_types: - atom2ffid[atom] = (atom + - ',p'+atom2equiv_pair.get(atom,'') + - ',b'+atom2equiv_bond.get(atom,'') + - ',a'+atom2equiv_angle.get(atom,'') + - ',d'+atom2equiv_dihedral.get(atom,'') + - ',i'+atom2equiv_improper.get(atom,'')) - return atom2ffid - - - - - - -def AutoEquivalences2ffids(lines_equivalences, - lines_auto_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper, - atom2auto_pair, - atom2auto_bondincr, - atom2auto_bond, - atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_dihedralend, - atom2auto_dihedralcenter, - atom2auto_improperend, - atom2auto_impropercenter): - """ - This function is a variant of Equivalences2ffids() which also considers - "auto_equivalences". - This function returns a dictionary that converts the original atom type name - into a string that includes that atom's "equivalences", - as well as its "auto_equivalences". - moltemplate will search for patterns contained in these strings to decide - which type of interaction to generate. - """ - Equivalences2ffids(lines_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper) - - # ------ The following lines are for processing "auto_equivalences" ----- - # - # What is the difference between "equivalences" and "auto_equivalences"? - # - # equivalences: - # Here is an excerpt from the Discover manual describing "equivalences": - # "Chemically distinct atoms often differ in some, but not all, - # of their forcefield parameters. For example, the bond parameters - # for the C-C bonds in ethene and in benzene are quite different, - # but the nonbond parameters for the carbon atoms are essentially - # the same. Rather than duplicating the nonbond parameters in the - # forcefield parameter file, the Discover program uses atom type - # equivalences to simplify the problem. In the example, the phenyl - # carbon atom type is equivalent to the pure sp2 carbons of ethene - # insofar as the nonbond parameters are concerned. The Discover - # program recognizes five types of equivalences for each atom - # type: nonbond, bond, angle, torsion, and out-of-plane. - # Cross terms such as bond-bond terms have the same equivalences - # (insofar as atom types are concerned) as the diagonal term of - # the topology of all the atoms defining the internal coordinates. - # For the bond-bond term, this means that the atom type - # equivalences for angles would be used - # - # auto_equivalences: - # Are similar to equivalences, but apparently with lower priority. - # In addition, it seems that, when looking up some of the class2 terms - # in the interaction according to atom type using "auto_equivalences" - # a distinction is made between end atoms and central atoms. - # The parameters for these interactions are also stored in different - # tables in the .frc file, with different comments/tags. - # (for example, "cff91_auto" as opposed to "cff91") - # An excerpt from the Discover manual is somewhat vague: - # "A forcefield may include automatic parameters for use when - # better-quality explicit parameters are not defined for a - # particular bond, angle, torsion, or out-of-plane interaction. - # These parameters are intended as temporary patches, to allow - # you to begin calculations immediately." - - for line in lines_auto_equivalences: - #tokens = SplitQuotedString(line.strip(), - # comment_char='!>') - - # skip past both '!' and '>' characters - ic1 = line.find('!') - ic = ic1 - ic2 = line.find('>') - if ic2 != -1 and ic2 < ic1: - ic = ic2 - if ic != -1: - line = line[:ic] - else: - line = line.rstrip('\n') - tokens = line.strip().split() - #sys.stderr.write('DEBUG Equivalences2ffids():\n' - # ' tokens = '+str(tokens)+'\n') - atype = EncodeAName(tokens[2]) - atom2auto_pair[atype] = EncodeAName(tokens[3]) - atom2auto_bondincr[atype] = EncodeAName(tokens[4]) - atom2auto_bond[atype] = EncodeAName(tokens[5]) - atom2auto_angleend[atype] = EncodeAName(tokens[6]) - atom2auto_anglecenter[atype] = EncodeAName(tokens[7]) - atom2auto_dihedralend[atype] = EncodeAName(tokens[8]) - atom2auto_dihedralcenter[atype] = EncodeAName(tokens[9]) - atom2auto_improperend[atype] = EncodeAName(tokens[10]) - atom2auto_impropercenter[atype] = EncodeAName(tokens[11]) - - atom2ffid = OrderedDict() - for atom in atom_types: - atom2ffid[atom] = (atom + - ',p'+atom2equiv_pair.get(atom,'') + - ',b'+atom2equiv_bond.get(atom,'') + - ',a'+atom2equiv_angle.get(atom,'') + - ',d'+atom2equiv_dihedral.get(atom,'') + - ',i'+atom2equiv_improper.get(atom,'') + - ',ap'+atom2auto_pair.get(atom,'') + - ',aq'+atom2auto_bondincr.get(atom,'') + - ',ab'+atom2auto_bond.get(atom,'') + - ',aae'+atom2auto_angleend.get(atom,'') + - ',aac'+atom2auto_anglecenter.get(atom,'') + - ',ade'+atom2auto_dihedralend.get(atom,'') + - ',adc'+atom2auto_dihedralcenter.get(atom,'') + - ',aie'+atom2auto_improperend.get(atom,'') + - ',aic'+atom2auto_impropercenter.get(atom,'') + - '' - ) - return atom2ffid - - - - - - -def main(): - try: - sys.stderr.write(g_program_name + ", version " + - __version__ + ", " + __date__ + "\n") - if sys.version < '2.6': - raise InputError('Error: Using python ' + sys.version + '\n' + - ' Alas, your version of python is too old.\n' - ' You must upgrade to a newer version of python (2.6 or later).') - - if sys.version < '2.7': - from ordereddict import OrderedDict - else: - from collections import OrderedDict - - if sys.version > '3': - import io - else: - import cStringIO - - # defaults: - ffname = 'BIOSYM_MSI_FORCE_FIELD' - type_subset = set([]) - filename_in = '' - file_in = sys.stdin - #file_in = open('pcff_repaired.frc','r') #CONTINUEHERE - include_auto_equivalences = False - #pair_style_name = 'lj/class2/coul/long' - #pair_style_params = "10.0 10.0" - pair_style2docs = {} - pair_style2args = defaultdict(str) - pair_style2docs['lj/cut/coul/long'] = 'http://lammps.sandia.gov/doc/pair_lj.html' - pair_style2args['lj/cut/coul/long'] = '10.0' - pair_style2docs['lj/class2/coul/long'] = 'http://lammps.sandia.gov/doc/pair_class2.html' - pair_style2args['lj/class2/coul/long'] = '10.0' - pair_style2docs['lj/class2/coul/cut'] = 'http://lammps.sandia.gov/doc/pair_class2.html' - pair_style2args['lj/class2/coul/cut'] = '10.0' - - bond_style2docs = {} - #bond_style2args = defaultdict(str) - bond_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/bond_harmonic.html' - bond_style2docs['class2'] = 'http://lammps.sandia.gov/doc/bond_class2.html' - bond_style2docs['morse'] = 'http://lammps.sandia.gov/doc/bond_morse.html' - bond_symmetry_subgraph = '' # default - - angle_style2docs = {} - #angle_style2args = defaultdict(str) - angle_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/angle_harmonic.html' - angle_style2docs['class2'] = 'http://lammps.sandia.gov/doc/angle_class2.html' - angle_symmetry_subgraph = '' # default - - dihedral_style2docs = {} - #dihedral_style2args = defaultdict(str) - dihedral_style2docs['charmm'] = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' - dihedral_style2docs['class2'] = 'http://lammps.sandia.gov/doc/dihedral_class2.html' - dihedral_symmetry_subgraph = '' # default - - improper_style2docs = {} - #improper_style2args = defaultdict(str) - improper_style2docs['cvff'] = 'http://lammps.sandia.gov/doc/improper_cvff.html' - improper_style2docs['class2'] = 'http://lammps.sandia.gov/doc/improper_class2.html' - improper_symmetry_subgraph = {} #'cenJsortIKL' - - pair_mixing_style = 'sixthpower tail yes' - - special_bonds_command = 'special_bonds lj/coul 0.0 0.0 1.0 dihedral yes' - # Thanks to Paul Saxe for is suggestions - # http://lammps.sandia.gov/threads/msg11270.html - - - kspace_style = 'kspace_style pppm 0.0001' - pair_styles_selected = set([]) - #pair_style_link = 'http://lammps.sandia.gov/doc/pair_class2.html' - pair_style_args = {} - pair_cutoff = '10.0' - #pair_style_command = " pair_style hybrid " + \ - # pair_style_name + " " + pair_style_args + "\n" - bond_styles_selected = set([]) - #bond_style_link = bond_style2docs[bond_style_name] - #bond_style_args = '' - angle_styles_selected = set([]) - #angle_style_link = angle_style2docs[angle_style_name] - #angle_style_args = '' - dihedral_styles_selected = set([]) - #dihedral_style_link = dihedral_style2docs[dihedral_style_name] - #dihedral_style_args = '' - improper_styles_selected = set([]) - #improper_style_link = improper_style2docs[improper_style_name] - #improper_style_args = '' - hbond_style_name = '' - hbond_style_link = '' - hbond_style_args = '' - - lines_templates = [] - lines_references = defaultdict(list) - lines_warnings = [] - - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-atoms': - if i + 1 >= len(argv): - raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' - ' which contains a space-delimited list of of a subset of atom types\n' - ' you want to use from the original force-field.\n' - ' Make sure you enclose the entire list in quotes.\n') - type_subset = set(argv[i + 1].strip('\"\'').strip().split()) - del argv[i:i + 2] - - elif argv[i] == '-name': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') - ffname = argv[i + 1] - del argv[i:i + 2] - - elif argv[i] in ('-file', '-in-file'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') - filename_in = argv[i + 1] - try: - file_in = open(filename_in, 'r') - except IOError: - sys.stderr.write('Error: Unable to open file\n' - ' \"' + filename_in + '\"\n' - ' for reading.\n') - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-pair-cutoff': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a number' - ' (the distance cutoff for non-bonded (pair) interactions)\n') - pair_style_cutoff = argv[i+1] - del argv[i:i + 2] - - elif argv[i] == '-pair-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by either \"lj/class2/coul/cut\" or \"lj/class2/coul/long\"\n') - pair_style_list = argv[i + 1].split(',') - for pair_style in pair_style_list: - if pair_style == '9-6': - pair_style = 'lj/class2/coul/long' - elif pair_style in ('12-6', 'lj', 'LJ'): - pair_style = 'lj/cut/coul/long' - - if pair_style.find('lj/class2/coul/long') == 0: - kspace_style = 'kspace_style pppm 0.0001' - elif pair_style.find('lj/cut/coul/long') == 0: - kspace_style = 'kspace_style pppm 0.0001' - elif pair_style.find('lj/class2/coul/cut') == 0: - pass - #kspace_style = '' - elif pair_style.find('lj/cut') == 0: - pass - #kspace_style = '' - else: - raise InputError('Error: ' + argv[i] + ' ' + pair_style + ' not supported.\n' - ' The following pair_styles are supported:\n' - ' lj/class2/coul/cut\n' - ' lj/class2/coul/long\n' - ' lj/cut\n' - ' lj/cut/coul/long\n') - pair_styles_selected.add(pair_style) - - del argv[i:i + 2] - - elif argv[i] == '-bond-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible bond_style.\n') - bond_styles = argv[i + 1].split(',') - for bond_style in bond_styles: - bond_styles_selected.add(bond_style) - #bond_style2args[bond_style] = argv[i + 1].split()[1:] - #if bond_style_name.find('harmonic') == 0: - # pass - # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_harmonic.html' - #elif bond_style_name.find('morse') == 0: - # pass - # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_morse.html' - #elif bond_style_name.find('class2') == 0: - # pass - # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\", \"class2\", or \"morse\".\n') - del argv[i:i + 2] - - elif argv[i] == '-angle-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible angle_style.\n') - angle_styles = argv[i + 1].split(',') - for angle_style in angle_styles: - angle_styles_selected.add(angle_style) - #if angle_style_name.find('harmonic') == 0: - # pass - # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_harmonic.html' - #elif angle_style_name.find('class2') == 0: - # pass - # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\" or \"class2\"\n') - del argv[i:i + 2] - - elif argv[i] == '-dihedral-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible dihedral_style.\n') - dihedral_styles = argv[i + 1].split(',') - for dihedral_style in dihedral_styles: - dihedral_styles_selected.add(dihedral_style) - #if dihedral_style_name.find('charmm') == 0: - # pass - # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' - #elif dihedral_style_name.find('class2') == 0: - # pass - # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\" or \"class2\"\n') - del argv[i:i + 2] - - elif argv[i] == '-improper-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible impropoer_style.\n') - improper_styles = argv[i + 1].split(',') - for improper_style in improper_styles: - improper_styles_selected.add(improper_style) - #if impropoer_style_name.find('harmonic') == 0: - # pass - # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_harmonic.html' - #elif impropoer_style_name.find('class2') == 0: - # pass - # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\" or \"class2\"\n') - del argv[i:i + 2] - - elif argv[i] == '-hbond-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' ' + hbond_style_name + '\n' - ' should be followed by a compatible pair_style.\n') - hbond_style_name = argv[i + 1] - hbond_style_link = 'http://lammps.sandia.gov/doc/pair_hbond_dreiding.html' - if hbond_style_name.find('none') == 0: - hbond_style_name = '' - hbond_style_args = '' - elif hbond_style_name.find('hbond/dreiding/lj') == 0: - n = len('hbond/dreiding/lj') - hbond_style_args = hbond_style_name[n+1:] - hbond_style_name = hbond_style_name[:n] - elif hbond_style_name.find('hbond/dreiding/morse') == 0: - n = len('hbond/dreiding/morse') - hbond_style_args = hbond_style_name[n+1:] - hbond_style_name = hbond_style_name[:n] - else: - raise InputError('Error: ' + argv[i] + ' flag should be followed by either\n' - ' \"hbond/dreiding/lj\" or \"hbond/dreiding/morse"\n') - del argv[i:i + 2] - - elif argv[i] in ('-url', '-in-url'): - import urllib2 - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' - ' a file containing force-field information in msi/frc format.\n') - url = argv[i + 1] - try: - request = urllib2.Request(url) - file_in = urllib2.urlopen(request) - except urllib2.URLError: - sys.stdout.write("Error: Unable to open link:\n" + url + "\n") - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-auto': - include_auto_equivalences = True - del argv[i:i + 1] - - elif argv[i] in ('-help', '--help', '-?', '--?'): - sys.stderr.write(doc_msg) - sys.exit(0) - del argv[i:i + 1] - - else: - i += 1 - - if len(argv) != 1: - raise InputError('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + - '\n\n' + doc_msg) - - # Default styles: - if len(bond_styles_selected) == 0: - bond_styles_selected.add('class2') - if len(angle_styles_selected) == 0: - angle_styles_selected.add('class2') - if len(dihedral_styles_selected) == 0: - dihedral_styles_selected.add('class2') - if len(improper_styles_selected) == 0: - improper_styles_selected.add('class2') - if len(pair_styles_selected) == 0: - pair_styles_selected.add('lj/class2/coul/long') - - #sys.stderr.write("Reading parameter file...\n") - - lines = file_in.readlines() - atom2charge = OrderedDict() # lookup charge from atom type - atom2mass = OrderedDict() # lookup mass from atom type - # equivalences lookup - atom2ffid = OrderedDict() # lookup "force-field-ID" a string containing - # equivalences to lookup bonded interactions - atom2equiv_pair = OrderedDict() # lookup the equivalent symbol used for - # looking up pair interactions - atom2equiv_bond = OrderedDict() - atom2equiv_angle = OrderedDict() - atom2equiv_dihedral = OrderedDict() - atom2equiv_improper = OrderedDict() - # inverse equivalences lookup - equiv_pair2atom = defaultdict(set) - equiv_bond2atom = defaultdict(set) - equiv_angle2atom = defaultdict(set) - equiv_dihedral2atom = defaultdict(set) - equiv_improper2atom = defaultdict(set) - - # auto equivalences lookup - atom2auto_pair = OrderedDict() - atom2auto_bondincr = OrderedDict() - atom2auto_bond = OrderedDict() - atom2auto_angleend = OrderedDict() - atom2auto_anglecenter = OrderedDict() - atom2auto_dihedralend = OrderedDict() - atom2auto_dihedralcenter = OrderedDict() - atom2auto_improperend = OrderedDict() - atom2auto_impropercenter = OrderedDict() - # inverse auto equivalences lookup - auto_pair2atom = defaultdict(set) - auto_bondincr2atom = defaultdict(set) - auto_bond2atom = defaultdict(set) - auto_angleend2atom = defaultdict(set) - auto_anglecenter2atom = defaultdict(set) - auto_dihedralend2atom = defaultdict(set) - auto_dihedralcenter2atom = defaultdict(set) - auto_improperend2atom = defaultdict(set) - auto_impropercenter2atom = defaultdict(set) - - - atom2element = OrderedDict() # Optional: - # which element (eg 'C', 'O') ? (Note this - # is different from atom type: 'C1', 'Oh') - atom2numbonds = OrderedDict() # Optional: how many bonds emanate from - atom2descr = OrderedDict() # Optional: a brief description - atom2ver = OrderedDict() # atoms introduced in different versions of ff - atom2ref = OrderedDict() # reference to paper where atom introduced - lines_equivalences = [] # equivalences for force-field lookup - lines_auto_equivalences = [] # auto_equivalences have lower priority - - pair2params = OrderedDict() - pair2style = OrderedDict() - pair_styles = set([]) - pair2ver = OrderedDict() - pair2ref = OrderedDict() - - bond2chargepair = OrderedDict() # a.k.a "bond increments" - charge_pair_priority = OrderedDict() # priority in case multiple entries - # exist for the same pair of atoms - charge_pair_ver = OrderedDict() # which version of the force field? - charge_pair_ref = OrderedDict() # paper introducing this chargepair - - bond2params = OrderedDict() # store a tuple with the 2-body bond - # interaction type, and its parameters - # for every type of bond - bond2priority = OrderedDict() # What is the priority of this interaction? - bond2style = OrderedDict() # What LAMMPS bond style (formula) - # is used for a given interaction? - bond_styles = set([]) # Contains all bond styles used. - bond2ver = OrderedDict() - bond2ref = OrderedDict() - bond2r0 = OrderedDict() - bond2r0_auto = OrderedDict() - - angle2params = OrderedDict() # store a tuple with the 3-body angle - # interaction type, and its parameters - # for every type of angle - - angle2params_or = OrderedDict() - # http://lammps.sandia.gov/doc/angle_class2.html - #angle2class2_a = OrderedDict() # params for the "a" class2 terms - angle2class2_bb = OrderedDict() # params for the "bb" class2 terms - angle2class2_bb_or = OrderedDict() - angle2class2_ba = OrderedDict() # params for the "ba" class2 terms - angle2class2_ba_or = OrderedDict() - angle2priority = OrderedDict() # What is the priority of this interaction? - angle2priority_or = OrderedDict() - angle_is_secondary_or = OrderedDict() - angle2style = OrderedDict() # What LAMMPS angle style (formula) - # is used for a given interaction? - angle2style_or = OrderedDict() - angle_styles = set([]) # Contains all angle styles used. - angle2ref = OrderedDict() - angle2ver = OrderedDict() - angle2ref_or = OrderedDict() - angle2ver_or = OrderedDict() - angle2ver_bb = OrderedDict() - angle2ver_bb_or = OrderedDict() - angle2ref_bb = OrderedDict() - angle2ref_bb_or = OrderedDict() - angle2ver_ba = OrderedDict() - angle2ver_ba_or = OrderedDict() - angle2ref_ba = OrderedDict() - angle2ref_ba_or = OrderedDict() - angle2theta0_or = OrderedDict() - angle2theta0_auto_or = OrderedDict() - - # http://lammps.sandia.gov/doc/dihedral_class2.html - dihedral2params = OrderedDict() # store a tuple with the 4-body dihedral - # interaction type, and its parameters - # for every type of dihedral - dihedral2params_or = OrderedDict() - #dihedral2class2_d = OrderedDict() # params for the "d" class2 term - dihedral2class2_mbt = OrderedDict() # params for the "mbt" class2 term - dihedral2class2_mbt_or = OrderedDict() - dihedral2class2_ebt = OrderedDict() # params for the "ebt" class2 term - dihedral2class2_ebt_or = OrderedDict() - #dihedral2sym_ebt = OrderedDict() - dihedral2class2_at = OrderedDict() # params for the "at" class2 term - dihedral2class2_at_or = OrderedDict() - #dihedral2sym_at = OrderedDict() - dihedral2class2_aat = OrderedDict() # params for the "aat" class2 term - dihedral2class2_aat_or = OrderedDict() - #dihedral2sym_aat = OrderedDict() - dihedral2class2_bb13 = OrderedDict() # params for the "bb13" class2 term - dihedral2class2_bb13_or = OrderedDict() - #dihedral2sym_bb13 = OrderedDict() - dihedral2priority = OrderedDict() # What is the priority of this interaction? - dihedral2priority_or = OrderedDict() - dihedral_is_secondary_or = OrderedDict() - dihedral2style = OrderedDict() # What LAMMPS dihedral style (formula) - # is used for a given interaction? - dihedral2style_or = OrderedDict() - dihedral_styles = set([]) # Contains all dihedral styles used. - dihedral2ref = OrderedDict() - dihedral2ver = OrderedDict() - dihedral2ver_or = OrderedDict() - dihedral2ref_or = OrderedDict() - dihedral2ver_mbt = OrderedDict() - dihedral2ver_mbt_or = OrderedDict() - dihedral2ref_mbt = OrderedDict() - dihedral2ref_mbt_or = OrderedDict() - dihedral2ver_ebt = OrderedDict() - dihedral2ver_ebt_or = OrderedDict() - dihedral2ref_ebt = OrderedDict() - dihedral2ref_ebt_or = OrderedDict() - dihedral2ver_at = OrderedDict() - dihedral2ver_at_or = OrderedDict() - dihedral2ref_at = OrderedDict() - dihedral2ref_at_or = OrderedDict() - dihedral2ver_aat = OrderedDict() - dihedral2ver_aat_or = OrderedDict() - dihedral2ref_aat = OrderedDict() - dihedral2ref_aat_or = OrderedDict() - dihedral2ver_bb13 = OrderedDict() - dihedral2ver_bb13_or = OrderedDict() - dihedral2ref_bb13 = OrderedDict() - dihedral2ref_bb13_or = OrderedDict() - - - # http://lammps.sandia.gov/doc/improper_class2.html - improper2params = OrderedDict() # store a tuple with the 4-body improper - # interaction type, and its parameters - # for every type of imporpoer - improper2params_or = OrderedDict() - improper2class2_aa = OrderedDict() # params for the "aa" class2 term - improper2class2_aa_or = OrderedDict() - - improper2cross = defaultdict(dict) - # improper2cross[imp_name][atoms] stores the - # coefficient (K) for the angle-angle ("aa") - # improper interactions between a pair of - # neighboring 3-body angles (in the .FRC file). - # "imp_name" is the name of the improper interaction - # (which is a concatination of the central atom and - # the 3 surrounding leaf atoms (which are sorted)) - # "atoms" indicates, for that K value, the list of - # leaf atoms for that K value as they appear in the - # corresponding line of the .frc file (however the - # and last atom names are swapped if the first - # atom name is lexicographically > the last, to - # eliminate redundancy and ambiguity.) - - improper2sym = defaultdict(set) - # improper2sym[imp_name] indicates which subset of - # leaf atoms (from 0 to 2) are equivalent and can - # tolerate having their order rearranged without - # effecting the energy. Later on this will be used - # to reduce the number of improper interactions that - # will be generated by moltemplate. - - improper2priority = OrderedDict() # What is the priority of this interaction? - improper2priority_or = OrderedDict() - improper_is_secondary_or = OrderedDict() - improper2style = OrderedDict() # What LAMMPS improper style (formula) - # is used for a given interaction? - improper2style_or = OrderedDict() - improper_styles = set([]) # Contains all improper styles used. - improper2ver = OrderedDict() - improper2ver_or = OrderedDict() - improper2ref = OrderedDict() - improper2ref_or = OrderedDict() - improper2ver_aa = OrderedDict() - improper2ver_aa_or = OrderedDict() - improper2ref_aa = OrderedDict() - improper2ref_aa_or = OrderedDict() - - - # Warn users if force field contains terms which cannot yet - # be simulated with LAMMPS (as of 2017-10-13) - display_OOP_OOP_warning = False - display_torsion_torsion_1_warning = False - - - """ - --- these next few lines of code appear to be unnecessary. - --- I'll probably delete this code in a later version - hbond2params = OrderedDict() # lookup hbond parameters and atom types - hbond2donors = OrderedDict() # according to the identifier in the 2nd - hbond2acceptors = OrderedDict() # column of the "#hbond_definition" - hbond2hydrogens = OrderedDict() # section of an .frc file. - """ - - allowed_section_names = set(['#define', - # sections used in all MSI force-fields - '#atom_types', - '#equivalence', - '#auto_equivalence', - '#nonbond(9-6)', - '#nonbond(12-6)', - '#quadratic_bond', - '#quartic_bond', - '#morse_bond', - '#quadratic_angle', - '#quartic_angle', - '#bond-bond', - '#bond-angle', - '#torsion_1', - '#torsion_3', - '#middle_bond-torsion_3', - '#end_bond-torsion_3', - '#angle-torsion_3', - '#angle-angle-torsion_1',#(class2 dihedral) - '#bond-bond_1_3', #(a class2 dihedral term) - '#out_of_plane', - '#wilson_out_of_plane', - '#angle-angle', #(a class2 improper term) - '#out_of_plane-out_of_plane', # UNSUPPORTED - '#torsion-torsion_1', # UNSUPPORTED - '#bond_increments', - '#hbond_definition', # irrelevant? - '#templates', - '#reference', - '#end' - ]) - - icol_type = icol_mass = icol_elem = icol_nbonds = icol_comment = icol_ver = icol_ref = -1 - - section_name = '' - section_is_auto = False - - sys.stderr.write("parsing file pass1: look for atom types and equivalences...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if tokens[0] in allowed_section_names: - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif not tokens[0] in ('#version', - '#define'): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - elif (len(tokens) == 8) and (section_name == '#equivalence'): - if line.lstrip().find('!') == 0: - continue - lines_equivalences.append(line) - elif (len(tokens) == 12) and (section_name == '#auto_equivalence'): - if line.lstrip().find('!') == 0: - continue - lines_auto_equivalences.append(line) - elif (len(tokens) > 0) and (section_name == '#atom_types'): - # Different FRC files put this information in different - # columns. Column order is stored in the !Ver comment line: - if line.lstrip().find('!Ver') == 0: - tokens = line.strip().split() - for i in range(0, len(tokens)): - if tokens[i].lower() == 'type': - icol_type = i - elif tokens[i].lower() == 'mass': - icol_mass = i - elif tokens[i].lower() == 'element': - icol_elem = i - elif tokens[i].lower() == 'connections': - icol_nbonds = i - elif tokens[i].lower() == 'comment': - icol_comment = i - elif tokens[i].lower() == '!ver': #(version of ff) - icol_ver = i - elif tokens[i].lower() == 'ref': - icol_ref = i - assert(icol_ver == 0) - - if -1 in (icol_type, icol_mass): - raise InputError('Error: Invalid #atom_types section.\n' - ' The meaning of each column cannot be determined.\n' - ' This file needs a valid "!Ver..." comment.\n') - if icol_comment == -1: - icol_comment = max(icol_type, icol_mass, - icol_elem, icol_nbonds) + 1 - - sys.stderr.write('icol_ver = '+str(icol_ver)+'\n') - sys.stderr.write('icol_ref = '+str(icol_ref)+'\n') - sys.stderr.write('icol_mass = '+str(icol_mass)+'\n') - sys.stderr.write('icol_nelem = '+str(icol_elem)+'\n') - sys.stderr.write('icol_nbonds = '+str(icol_nbonds)+'\n') - sys.stderr.write('icol_comment = '+str(icol_comment)+'\n') - continue - - tokens = map(RemoveOuterQuotes, - NSplitQuotedString(line.strip(), - icol_comment+1, - quotes='', - comment_char='>')) - tokens = list(tokens) - - if (len(tokens) > 4): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - aname = EncodeAName(tokens[icol_type]) - atom2mass[aname] = str(max(float(tokens[icol_mass]), 1.0e-06)) - # Some atoms in cvff.prm have zero mass. Unfortunately this - # causes LAMMPS to crash, even if these atoms are never used, - # so I give the mass a non-zero value instead. - - if icol_elem != -1: - atom2element[aname] = tokens[icol_elem] - if icol_nbonds != -1: - atom2numbonds[aname] = int(tokens[icol_nbonds]) - atom2descr[aname] = tokens[icol_comment] - atom2ver[aname] = tokens[icol_ver] - atom2ref[aname] = tokens[icol_ref] - - elif len(tokens) > 0: - raise InputError('Error: Invalid atom line: (line#'+str(iline)+')\n' + - '\"'+line.strip()+'\"') - - atom_types = [x for x in atom2mass] - - # Now construct the lookup tables and inverse tables - # we will need to understand the remainder of the file: - if not include_auto_equivalences: - atom2ffid = Equivalences2ffids(lines_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper) - else: - atom2ffid = AutoEquivalences2ffids(lines_equivalences, - lines_auto_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper, - atom2auto_pair, - atom2auto_bondincr, - atom2auto_bond, - atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_dihedralend, - atom2auto_dihedralcenter, - atom2auto_improperend, - atom2auto_impropercenter) - - for a,e in atom2equiv_pair.items(): - equiv_pair2atom[e].add(a) - for a,e in atom2equiv_bond.items(): - equiv_bond2atom[e].add(a) - for a,e in atom2equiv_angle.items(): - equiv_angle2atom[e].add(a) - for a,e in atom2equiv_dihedral.items(): - equiv_dihedral2atom[e].add(a) - for a,e in atom2equiv_improper.items(): - equiv_improper2atom[e].add(a) - - # the inverse lookup for '*' matches all atom types - for a in atom_types: - #equiv_pair2atom['*'].add(EncodeAName(a)) - equiv_pair2atom['X'].add(EncodeAName(a)) - #equiv_bond2atom['*'].add(EncodeAName(a)) - equiv_bond2atom['X'].add(EncodeAName(a)) - #equiv_angle2atom['*'].add(EncodeAName(a)) - equiv_angle2atom['X'].add(EncodeAName(a)) - #equiv_dihedral2atom['*'].add(EncodeAName(a)) - equiv_dihedral2atom['X'].add(EncodeAName(a)) - #equiv_improper2atom['*'].add(EncodeAName(a)) - equiv_improper2atom['X'].add(EncodeAName(a)) - - for a,e in atom2auto_pair.items(): - auto_pair2atom[e].add(a) - for a,e in atom2auto_bondincr.items(): - auto_bondincr2atom[e].add(a) - for a,e in atom2auto_bond.items(): - auto_bond2atom[e].add(a) - for a,e in atom2auto_angleend.items(): - auto_angleend2atom[e].add(a) - #auto_angle[0][e].add(a) - #auto_angle[2][e].add(a) - for a,e in atom2auto_anglecenter.items(): - auto_anglecenter2atom[e].add(a) - #auto_angle[1][e].add(a) - for a,e in atom2auto_dihedralend.items(): - auto_dihedralend2atom[e].add(a) - #auto_dihedral2atom[0][e].add(a) - #auto_dihedral2atom[3][e].add(a) - for a,e in atom2auto_dihedralcenter.items(): - auto_dihedralcenter2atom[e].add(a) - #auto_dihedral2atom[1][e].add(a) - #auto_dihedral2atom[2][e].add(a) - for a,e in atom2auto_improperend.items(): - auto_improperend2atom[e].add(a) - for a,e in atom2auto_impropercenter.items(): - auto_impropercenter2atom[e].add(a) - - # the inverse lookup for '*' matches all atom types - for a in atom_types: - #auto_pair2atom['*'].add(EncodeAName(a)) - auto_pair2atom['X'].add(EncodeAName(a)) - #auto_bondincr2atom['*'].add(EncodeAName(a)) - auto_bondincr2atom['X'].add(EncodeAName(a)) - #auto_bond2atom['*'].add(EncodeAName(a)) - auto_bond2atom['X'].add(EncodeAName(a)) - #auto_angleend2atom['*'].add(EncodeAName(a)) - auto_angleend2atom['X'].add(EncodeAName(a)) - #auto_anglecenter2atom['*'].add(EncodeAName(a)) - auto_anglecenter2atom['X'].add(EncodeAName(a)) - #auto_dihedralend2atom['*'].add(EncodeAName(a)) - auto_dihedralend2atom['X'].add(EncodeAName(a)) - #auto_dihedralcenter2atom['*'].add(EncodeAName(a)) - auto_dihedralcenter2atom['X'].add(EncodeAName(a)) - #auto_improperend2atom['*'].add(EncodeAName(a)) - auto_improperend2atom['X'].add(EncodeAName(a)) - #auto_impropercenter2atom['*'].add(EncodeAName(a)) - auto_impropercenter2atom['X'].add(EncodeAName(a)) - - - - - - - - - sys.stderr.write("parsing file pass2: look for bonds, bond_increments and nonbonded (pair) interactions...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if (tokens[0] in allowed_section_names): - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif (not tokens[0] in ('#version','#define')): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - - - elif ((len(tokens) > 4) and (section_name == '#nonbond(12-6)') - and (pair_styles_selected & set(['lj','lj/cut','lj/cut/coul/long', - 'lj/cut/coul/cut','lj/cut/coul/debye', - 'lj/cut/coul/dsf','lj/cut/coul/msm', - '12-6','nonbond(12-6)']))): - - if line.lstrip().find('!') == 0: - continue - atom_name = EncodeAName(tokens[2]) - pair2ver[atom_name] = tokens[0] - pair2ref[atom_name] = tokens[1] - A = float(tokens[3]) - B = float(tokens[4]) - epsilon = B*B/(4*A) - sigma = pow(B/A, 1.0/6) - if sigma == 0.0: - sigma = 1.0 #(non-zero to avoid nan error later) - pair_styles.add('lj/cut/coul/long') - pair_style_args['lj/cut/coul/long'] = pair_cutoff - pair2style[atom_name] = 'lj/cut/coul/long' - pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) - pair_mixing_style = 'geometric tail yes' - #if pair_style_name.find('lj/cut') == 0: - # pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) - # pair_mixing_style = 'geometric tail yes' - - - elif ((len(tokens) > 4) and (section_name == '#nonbond(9-6)') - and (pair_styles_selected & - set(['class2', '9-6', 'nonbond(9-6)', - 'lj/class2/coul/long']))): - if line.lstrip().find('!') == 0: - continue - atom_name = EncodeAName(tokens[2]) - pair2ver[atom_name] = tokens[0] - pair2ref[atom_name] = tokens[1] - sigma = tokens[3] - epsilon = tokens[4] - pair_styles.add('lj/class2/coul/long') - pair_style_args['lj/class2/coul/long'] = pair_cutoff - pair2style[atom_name] = 'lj/class2/coul/long' - pair2params[atom_name] = (epsilon+' '+sigma) - pair_mixing_style = 'sixthpower tail yes' - #if pair_style_name.find('lj/class2') == 0: - # pair2params[atom_name] = (epsilon+' '+sigma) - # pair_mixing_style = 'sixthpower tail yes' - - - elif (len(tokens) == 6) and (section_name == '#bond_increments'): - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:4])] - delta_q = tokens[4:6] - atom_names = [a for a in aorig] - # swap the order of the atoms? - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - delta_q.reverse() - atom_names.reverse() - bond_name = EncodeInteractionName(atom_names, section_is_auto) - charge_pair_ver[bond_name] = tokens[0] - charge_pair_ref[bond_name] = tokens[1] - charge_pair_priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(charge_pair_ver[bond_name]))) - bond2chargepair[bond_name] = (delta_q[0] + ' ' + delta_q[1]) - - - elif ((len(tokens) > 5) and (section_name == '#quadratic_bond') - and (bond_styles_selected & set(['harmonic','quadratic','quadratic_bond']))): - if line.lstrip().find('!') == 0: - continue - bond_styles.add('harmonic') - atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) - bond_name = EncodeInteractionName(atom_names, section_is_auto) - bond2ver[bond_name] = tokens[0] - bond2ref[bond_name] = tokens[1] - bond2priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(bond2ver[bond_name]))) - r0 = tokens[4] - k = tokens[5] - if not section_is_auto: - bond2r0[bond_name] = r0 - sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') - else: - bond2r0_auto[(atom_names[0], atom_names[1])] = r0 - sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') - bond2style[bond_name] = 'harmonic' - bond2params[bond_name] = (k+' '+r0) - - - elif ((len(tokens) > 6) and (section_name == '#morse_bond') - and (bond_styles_selected & set(['morse','morse_bond']))): - if line.lstrip().find('!') == 0: - continue - bond_styles.add('morse') - atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) - bond_name = EncodeInteractionName(atom_names, section_is_auto) - bond2ver[bond_name] = tokens[0] - bond2ref[bond_name] = tokens[1] - bond2priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(bond2ver[bond_name]))) - r0 = tokens[4] - D = tokens[5] - alpha = tokens[6] - sys.stderr.write('DEBUG: morse: atom_names = '+str(atom_names)+'\n') - if not section_is_auto: - bond2r0[bond_name] = r0 - sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') - else: - bond2r0_auto[(atom_names[0], atom_names[1])] = r0 - sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') - bond2style[bond_name] = 'morse' - bond2params[bond_name] = (D+' '+alpha+' '+r0) - - - - elif ((len(tokens) > 7) and (section_name == '#quartic_bond') - and (bond_styles_selected & set(['class2','quartic','quartic_bond']))): - if line.lstrip().find('!') == 0: - continue - bond_styles.add('class2') - atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) - bond_name = EncodeInteractionName(atom_names, section_is_auto) - bond2ver[bond_name] = tokens[0] - bond2ref[bond_name] = tokens[1] - bond2priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(bond2ver[bond_name]))) - r0 = tokens[4] - if not section_is_auto: - bond2r0[bond_name] = r0 - sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') - else: - bond2r0_auto[(atom_names[0], atom_names[1])] = r0 - sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') - K2 = tokens[5] - K3 = tokens[6] - K4 = tokens[7] - bond2style[bond_name] = 'class2' - bond2params[bond_name] = (r0+' '+K2+' '+K3+' '+K4) - - - - - - sys.stderr.write("parsing file pass3: look for (3-body) angle interactions...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if (tokens[0] in allowed_section_names): - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif (not tokens[0] in ('#version','#define')): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - - - - - - - - elif (len(tokens) > 6) and (section_name == '#quadratic_angle'): - if line.lstrip().find('!') == 0: - continue - atom_names = SortByEnds(map(EncodeAName, tokens[2:5])) - angle_name = EncodeInteractionName(atom_names, section_is_auto) - - angle2ver[angle_name] = tokens[0] - angle2ref[angle_name] = tokens[1] - angle2priority_or[angle_name] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:5], - float(angle2ver[angle_name])) - angle_is_secondary_or[angle_name] = False - angle2priority[angle_name] = \ - (section_is_auto, - angle_is_secondary_or[angle_name], - angle2priority_or[angle_name]) - theta0 = tokens[5] - k = tokens[6] - if not section_is_auto: - angle2theta0_or[angle_name] = theta0 - sys.stderr.write('angle2theta0_or['+angle_name+'] = ' + str(theta0) + '\n') - else: - angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 - sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') - if (angle_styles_selected & set(['harmonic', - 'quadratic', - 'quadratic_angle'])): - angle_styles.add('harmonic') - angle2style[angle_name] = 'harmonic' - angle2params[angle_name] = (k+' '+theta0) - elif (angle_styles_selected & set(['class2', - 'quartic', - 'quartic_angle'])): - # Then this is a special case of the class2 angle where - # the (theta-theta0)^3 and (theta-theta0)^4 terms = 0 - angle_styles.add('class2') - angle2style_or[angle_name] = 'class2' - angle2params_or[angle_name] = (theta0+' '+k+' 0 0') - - - - elif ((len(tokens) > 8) and (section_name == '#quartic_angle') - and (angle_styles_selected & set(['class2','quartic','quartic_angle']))): - if line.lstrip().find('!') == 0: - continue - angle_styles.add('class2') - atom_names = SortByEnds(map(EncodeAName, tokens[2:5])) - ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) - version = tokens[0] - reference = tokens[1] - angle2ver_or[ang_name_orig] = version - angle2ref_or[ang_name_orig] = reference - angle2priority_or[ang_name_orig] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:5], - float(angle2ver_or[ang_name_orig])) - angle_is_secondary_or[ang_name_orig] = False - #angle2priority[ang_name_orig] = \ - # (section_is_auto, - # angle_is_secondary_or[ang_name_orig], - # angle2priority_or[ang_name_orig]) - theta0 = tokens[5] - if not section_is_auto: - angle2theta0_or[ang_name_orig] = theta0 - sys.stderr.write('angle2theta0_or['+ang_name_orig+'] = ' + str(theta0) + '\n') - else: - angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 - sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') - K2 = tokens[6] - K3 = tokens[7] - K4 = tokens[8] - angle2style_or[ang_name_orig] = 'class2' - angle2params_or[ang_name_orig] = [theta0, K2, K3, K4] - if not ang_name_orig in angle2class2_bb_or: - angle2class2_bb_or[ang_name_orig] = '0.0' # default value - angle2ver_bb_or[ang_name_orig] = version # default value - angle2ref_bb_or[ang_name_orig] = reference # default value - if not ang_name_orig in angle2class2_ba_or: - angle2class2_ba_or[ang_name_orig] = ['0.0', '0.0'] # default value - angle2ver_ba_or[ang_name_orig] = version # default value - angle2ref_ba_or[ang_name_orig] = reference # default value - - elif ((len(tokens) > 5) and - (section_name in ('#bond-bond', '#bond-angle')) and - (angle_styles_selected & - set(['class2', 'quartic', 'quartic_angle']))): - if line.lstrip().find('!') == 0: - continue - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:5])] - atom_names = SortByEnds(aorig) - ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) - K = ['', ''] - K[0] = tokens[5] - K[1] = K[0] - if len(tokens) > 6: - K[1] = tokens[6] - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - K.reverse() - if (section_name == '#bond-bond'): - angle2class2_bb_or[ang_name_orig] = K[0] - angle2ver_bb_or[ang_name_orig] = version - angle2ref_bb_or[ang_name_orig] = reference - elif (section_name == '#bond-angle'): - angle2class2_ba_or[ang_name_orig] = [k for k in K] - angle2ver_ba_or[ang_name_orig] = version - angle2ref_ba_or[ang_name_orig] = reference - if not ang_name_orig in angle2params_or: - angle_is_secondary_or[ang_name_orig] = True #only cross terms have been defined so far - angle2params_or[ang_name_orig] = ['0.0', '0.0', '0.0', '0.0'] # default value - angle2ver_or[ang_name_orig] = version - angle2ref_or[ang_name_orig] = reference - angle2priority_or[ang_name_orig] = 0.0 - - - - - - - - - - sys.stderr.write("parsing file pass4: look for dihedrals(torsions) and impropers(out_of_plane)...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - - - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if (tokens[0] in allowed_section_names): - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif (not tokens[0] in ('#version','#define')): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - - - - - elif (len(tokens) > 8) and (section_name == '#torsion_1'): - if line.lstrip().find('!') == 0: - continue - atom_names = SortByEnds(map(EncodeAName, tokens[2:6])) - dihedral_name = EncodeInteractionName(atom_names, section_is_auto) - dihedral2ver[dihedral_name] = tokens[0] - dihedral2ref[dihedral_name] = tokens[1] - dihedral2priority_or[dihedral_name] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(dihedral2ver[dihedral_name])) - dihedral_is_secondary_or[dihedral_name] = False - dihedral2priority[dihedral_name] = \ - (section_is_auto, - dihedral_is_secondary_or[dihedral_name], - dihedral2priority_or[dihedral_name]) - K = tokens[6] - n = tokens[7] - d = tokens[8] - - w = '0.0' #ignore: this is only used by the CHARMM force field - - if (dihedral_styles_selected & set(['charmm','torsion_1'])): - dihedral_styles.add('charmm') - dihedral2style[dihedral_name] = 'charmm' - #dihedral2params_or[dihedral_name] = [K,n,d,w] - dihedral2params[dihedral_name] = (K+' '+n+' '+d+' '+w) - elif (dihedral_styles_selected & set(['class2','torsion_3'])): - # Then this is a special case of the class2 angle - # lacking the higher terms in the Fourier series - dihedral_styles.add('class2') - dihedral2style[dihedral_name] = 'class2' - dihedral2params_or[dihedral_name] = [K,d,0,0,0,0] - - - - - elif ((len(tokens) > 7) and (section_name == '#torsion_3') - and (dihedral_styles_selected & set(['class2','torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - atom_names = SortByEnds(map(EncodeAName, tokens[2:6])) - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - version = tokens[0] - reference = tokens[1] - dihedral2priority_or[dih_name_orig] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(version)) - dihedral_is_secondary_or[dih_name_orig] = False - #dihedral2priority[dih_name_orig] = \ - # (section_is_auto, - # dihedral_is_secondary_or[dih_name_orig], - # dihedral2priority_or[dih_name_orig]) - V1 = tokens[6] - phi0_1 = tokens[7] - V2 = phi0_2 = V3 = phi0_3 = '0.0' - if len(tokens) > 9: - V2 = tokens[8] - phi0_2 = tokens[9] - if len(tokens) > 11: - V3 = tokens[10] - phi0_3 = tokens[11] - dihedral2style_or[dih_name_orig] = 'class2' - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2params_or[dih_name_orig] = [V1, phi0_1, V2, phi0_2, V3, phi0_3] - # default values for cross terms: - if not dih_name_orig in dihedral2class2_mbt_or: - dihedral2class2_mbt_or[dih_name_orig] = ['0.0','0.0','0.0'] # default value - dihedral2ver_mbt_or[dih_name_orig] = version - dihedral2ref_mbt_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_ebt_or: - dihedral2class2_ebt_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value - dihedral2ver_ebt_or[dih_name_orig] = version - dihedral2ref_ebt_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_bb13_or: - dihedral2class2_bb13_or[dih_name_orig] = '0.0' # default value - dihedral2ver_bb13_or[dih_name_orig] = version - dihedral2ref_bb13_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_at_or: - dihedral2class2_at_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value - dihedral2ver_at_or[dih_name_orig] = version - dihedral2ref_at_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_aat_or: - dihedral2class2_aat_or[dih_name_orig] = '0.0' # default value - dihedral2ver_aat_or[dih_name_orig] = version - dihedral2ref_aat_or[dih_name_orig] = reference - - - - - - elif ((len(tokens) > 6) and (section_name == '#middle_bond-torsion_3') - and (dihedral_styles_selected & set(['class2','torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names = SortByEnds(aorig) - - Fmbt = [tokens[6], '0.0', '0.0'] - if len(tokens) > 7: - Fmbt[1] = tokens[7] - if len(tokens) > 8: - Fmbt[2] = tokens[8] - - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - - #sys.stderr.write('DEBUG: (a2,a3) = '+str((a2,a3))+', ' - # ' (b1,b2) = '+str(batoms)+'\n') - dihedral2style[dih_name_orig] = 'class2' - dihedral2class2_mbt_or[dih_name_orig] = [F for F in Fmbt] - dihedral2ver_mbt_or[dih_name_orig] = version - dihedral2ref_mbt_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2params_or: - dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far - dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2priority_or[dih_name_orig] = 0.0 - - - - - elif ((len(tokens) > 6) and - (section_name in ('#end_bond-torsion_3', - '#bond-bond_1_3')) and - (dihedral_styles_selected & - set(['class2', 'torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names = SortByEnds(aorig) - - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - - dihedral2style[dih_name_orig] = 'class2' - if section_name == '#end_bond-torsion_3': - Febt = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] - Febt[0][0] = tokens[6] - if len(tokens) > 7: - Febt[0][1] = tokens[7] - if len(tokens) > 8: - Febt[0][2] = tokens[8] - Febt[1][0] = Febt[0][0] - Febt[1][1] = Febt[0][1] - Febt[1][2] = Febt[0][2] - if len(tokens) > 9: - Febt[1][0] = tokens[9] - if len(tokens) > 10: - Febt[1][1] = tokens[10] - if len(tokens) > 11: - Febt[1][2] = tokens[11] - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - Febt.reverse() - dihedral2class2_ebt_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Febt] #deep copy of Febt[][] - dihedral2ver_ebt_or[dih_name_orig] = version - dihedral2ref_ebt_or[dih_name_orig] = reference - - elif section_name == '#bond-bond_1_3': - Kbb13 = tokens[6] - #dihedral2ver_bb13[dih_name_orig] = version - dihedral2class2_bb13_or[dih_name_orig] = Kbb13 - dihedral2ver_bb13_or[dih_name_orig] = version - dihedral2ref_bb13_or[dih_name_orig] = reference - else: - assert(False) - if not dih_name_orig in dihedral2params_or: - dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far - dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2priority_or[dih_name_orig] = 0.0 - - - - - - - - - - - elif ((len(tokens) > 6) and - (section_name in ('#angle-torsion_3', - '#angle-angle-torsion_1')) and - (dihedral_styles_selected & - set(['class2', 'torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names = SortByEnds(aorig) - - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - - dihedral2style[dih_name_orig] = 'class2' - - if section_name == '#angle-torsion_3': - Fat = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] - Fat[0][0] = tokens[6] - if len(tokens) > 7: - Fat[0][1] = tokens[7] - if len(tokens) > 8: - Fat[0][2] = tokens[8] - Fat[1][0] = Fat[0][0] - Fat[1][1] = Fat[0][1] - Fat[1][2] = Fat[0][2] - if len(tokens) > 9: - Fat[1][0] = tokens[9] - if len(tokens) > 10: - Fat[1][1] = tokens[10] - if len(tokens) > 11: - Fat[1][2] = tokens[11] - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - Fat.reverse() - Fat[0].reverse() - Fat[1].reverse() - dihedral2class2_at_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Fat] #deep copy of Fat - dihedral2ver_at_or[dih_name_orig] = version - dihedral2ref_at_or[dih_name_orig] = reference - elif section_name == '#angle-angle-torsion_1': - Kaat = tokens[6] - dihedral2class2_aat_or[dih_name_orig] = Kaat - dihedral2ver_aat_or[dih_name_orig] = version - dihedral2ref_aat_or[dih_name_orig] = reference - else: - assert(False) - - if not dih_name_orig in dihedral2params_or: - dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far - dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] # default value - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2priority_or[dih_name_orig] = 0.0 - - - - - - - - - - - elif ((len(tokens) > 8) and (section_name == '#out_of_plane') - and (improper_styles_selected & set(['cvff','out_of_plane']))): - if line.lstrip().find('!') == 0: - continue - improper_styles.add('cvff') - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names,_ignore = OOPImproperNameSort(tokens[2:6]) - improper_name = EncodeInteractionName(atom_names, section_is_auto) - imsym = improper_symmetry_subgraph[improper_name] = 'cenJflipIL' - subgraph2impname['cenJflipIL'].add(improper_name) CONTINUEHERE - improper2ver[imsym][improper_name] = tokens[0] - improper2ref[imsym][improper_name] = tokens[1] - improper2priority_or[imsym][improper_name] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(improper2ver[imsym][improper_name])) - improper_is_secondary_or[imsym][imp_name_orig] = False - improper2priority[imsym][improper_name] = \ - (section_is_auto, - improper_is_secondary_or[imsym][imp_name_orig], - improper2priority_or[imsym][improper_name]) - K = tokens[6] - n = tokens[7] - chi0 = tokens[8] - improper2style[imsym][improper_name] = 'cvff' - improper2params[imsym][improper_name] = (Kchi+' '+n+' '+chi0) - #if improper_style_name == 'cvff': - # improper2params[improper_name] = (Kchi+' '+n+' '+chi0) - # improper_symmetry_subgraph[improper_name] = 'cenJswapIL' - - - elif ((len(tokens) > 7) and (section_name == '#wilson_out_of_plane') - and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): - if line.lstrip().find('!') == 0: - continue - improper_styles.add('class2') - sys.stderr.write('tokens = ' + str(tokens) + '\n') - - version = tokens[0] - reference = tokens[1] - aorig = [a for a in map(EncodeAName, tokens[2:6])] - - # To avoid redundancy, it is necessary to order the atoms - # in the interaction so that two equivalent ways of ordering - # the atoms in an improper interaction do not get misinterpreted - # as two different types of improper interactions. So we sort - # the 3 "leaf" atoms surrounding the central "hub" by name. - - atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) - - # This will effect the formula for the energy. - # (specifically the "chi0" parameter) - # When we lookup the various cross-term interactions for that - # same improper interaction, we will be sure to sort them - # in the same way to make sure those interactions are - # associated with the same improper interaction. - - imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) - #improper_symmetry_subgraph_or[improper_name] = 'dihedrals_nosym' (<--no) - imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' - improper2ver_or[imsym][imp_name_orig] = version - improper2ref_or[imsym][imp_name_orig] = reference - improper2priority_or[imsym][imp_name_orig] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(improper2ver_or[imp_name_orig])) - improper_is_secondary_or[imsym][imp_name_orig] = False - #improper2priority[imp_name_orig] = \ - # (section_is_auto, - # improper_is_secondary_or[imp_name_orig], - # improper2priority_or[imp_name_orig]) - K = tokens[6] - chi0 = tokens[7] - - if Parity(permutation) != 0: - # Each time the order of a pair of atoms is swapped in - # the interaction, all 3 of the "X" (chi) angles change sign - # The formula for the ordinary term in the improper - # interaction is Ei = K*((Xijkl + Xkjli + Xljik)/3 - chi0)^2 - # This formula is invariant if we change the sign of all - # Xijkl, Xkjli, Xljik, chi0 - # Hence, we can account for a change in atom order by - # changing the sign of the "chi0" parameter. - # We calculate the "Parity" of the permutation (ie whether - # the permutation has an even or odd number of swaps) - # and multiply chi0 by -1 for each swap. - # It's not clear if this is necessary since in practice - # the "chi0" parameter is usually zero. - - chi0 = str(-1.0*float(chi0)) # same as ('-' + chi0) - - improper2style_or[imsym][imp_name_orig] = 'class2' - improper2params_or[imsym][imp_name_orig] = [K, chi0] - #improper2params[imp_name_orig] = K + ' ' + chi0 - # default values for cross terms: - if not imp_name_orig in improper2class2_aa_or: - improper2class2_aa_or[imsym][imp_name_orig] = '0.0' #(default) - improper2ver_aa_or[imsym][imp_name_orig] = version - improper2ref_aa_or[imsym][imp_name_orig] = reference - # Initially, set all of the angle-angle cross terms to zero - # Start with the first cross term between aorig[0],aorig[1],aorig[2] & aorig[2],aorig[1],aorig[3] - improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' - # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) - improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' - improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' - - elif ((len(tokens) > 6) and (section_name == '#angle-angle') - and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): - if line.lstrip().find('!') == 0: - continue - improper_styles.add('class2') - version = tokens[0] - reference = tokens[1] - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) - imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) - imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' - improper2ver_aa_or[imsym][imp_name_orig] = version - improper2ref_aa_or[imsym][imp_name_orig] = reference - K = tokens[6] - improper2style_or[imsym][imp_name_orig] = 'class2' - if not imp_name_orig in improper2params_or: - improper_is_secondary_or[imsym][imp_name_orig] = True #only cross terms have been defined so far - improper2params_or[imsym][imp_name_orig] = ['0.0', '0.0'] - improper2ver_or[imsym][imp_name_orig] = version - improper2ref_or[imsym][imp_name_orig] = reference - improper2priority_or[imsym][imp_name_orig] = 0.0 - if not imp_name_orig in improper2cross: - # then initialize all of the cross terms to zero - improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' - # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) - improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' - improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' - #improper2class2_aa_or[imp_name_orig] = K (not needed) - improper2cross[imp_name_orig][ImCrossTermID(aorig)] = K - - elif (len(tokens) > 0) and (section_name == '#out_of_plane-out_of_plane'): - if line.lstrip().find('!') == 0: - continue - display_OOP_OOP_warning = True - - elif (len(tokens) > 0) and (section_name == '#torsion-torsion_1'): - if line.lstrip().find('!') == 0: - continue - display_torsion_torsion_1_warning = True - - elif section_name == '#templates': - #if line.lstrip().find('!') == 0: - # continue - lines_templates.append(line) - - elif section_name == '#reference': - if line.lstrip().find('!') == 0: - continue - if len(tokens_after_section_name) > 0: - ref_number = int(tokens_after_section_name[0]) - if len(line.strip()) > 0: - lines_references[ref_number].append(line) - - - - """ - --- these next few lines of code appear to be unnecessary. - --- I'll probably delete this code in a later version - elif (len(tokens) > 3) and (section_name == '#hbond_definition'): - hbondID = tokens[1] - if tokens[2] == 'distance': - hbond2distance[hbondID] = tokens[3] - if tokens[2] == 'angle': - hbond2angle[hbondID] = tokens[3] - if tokens[2] == 'donors': - hbond2donors[hbondID] = map(EncodeAName, tokens[2:]) - if tokens[2] == 'acceptors': - hbond2acceptors[hbondID] = map(EncodeAname(),tokens[2:]) - """ - - - if display_OOP_OOP_warning: - lines_warnings.append('###########################################################\n' - '# WARNING\n' - '# ALL \"out-of-plane_out-of_plane\" INTERACTIONS ARE IGNORED.\n' - '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' - '# \"out-of-plane_out-of_plane\" interactions are not yet supported in LAMMPS\n' - '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' - '# LAMMPS compatible parameter files for these interactions.\n' - '###########################################################\n') - - if display_torsion_torsion_1_warning: - lines_warnings.append('###########################################################\n' - '# WARNING\n' - '# ALL \"torsion_torsion_1\" INTERACTIONS ARE IGNORED.\n' - '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' - '# \"torsion_torsion_1\" interactions are not yet supported in LAMMPS\n' - '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' - '# LAMMPS compatible parameter files for these interactions.\n' - '###########################################################\n') - - - sys.stderr.write(' done.\n' - 'building lookup tables...') - - - - - - - - """ - --- these next few lines of code appear to be unnecessary. - --- I'll probably delete them eventually - if len(hbond2params) > 0: - sys.stdout.write('\n\n write_once("In Settings") {\n') - if hbond_style == 'hbond/dreiding/lj': - for hbondID, angle in hbond2angle: - hbond2params[hbondID] = hbond2distance[hbondID]+' '+hbond2angle[hbondID] ##<--this is not correct - for hbondID, params in hbond2params: - for donor in hbond2donors[hbondID]: - for acceptor in hbond2acceptors[hbondID]: - for hydrogen in hbond2hydrogens[hbondID]: - sys.stdout.write('pair_coeff @atom:'+donor+' @atom:'+acceptor+' '+hbond_style+' @atom:'+hydrogen+' i '+params+'\n') - sys.stdout.write(' } # (DREIDING style H-bond parameters)\n\n\n') - """ - - - - - - - sys.stderr.write(" done.\n") - sys.stderr.write("Trying all combinations of atom types...") - - - - - - - - ##################### POST-PROCESSING ######################## - - - - - - for ang_name_orig in angle2params_or: - - is_auto = (ang_name_orig.find('auto_') == 0) - - atom_names = ExtractANames(ang_name_orig) - - num_angles = 0 - - atom_combos = [set([]), set([]), set([])] - - # We must consider every possible combination of atom types - # which satisfy BOTH angle_equivalences and bond_equivalences. - # ...AND we must consider BOTH regular AND auto equivalences. - # For each combination generate a separate @angle interaction. - # (I fear this will make the resulting .LT file large.) - - # Use different auto equivalence lookup tables for different - # atoms in the interaction. (ie the "center" and "end" atoms) - auto_angle2atom = [auto_angleend2atom, - auto_anglecenter2atom, - auto_angleend2atom] - - for i in range(0, 3): - angle_atom_name = atom_names[i] - sys.stderr.write('DEBUG: angle_atom_name = '+angle_atom_name+'\n') - if not is_auto: - assert(angle_atom_name[-1] != '_') - # assume regular equivalences when looking up atom types - sys.stderr.write('DEBUG: equiv_angle2atom['+angle_atom_name+'] = '+ - str(equiv_angle2atom[angle_atom_name])+'\n') - for a in equiv_angle2atom[angle_atom_name]: - atom_combos[i].add(a) - else: - #assert((angle_atom_name[-1] == '_') or (angle_atom_name[0] == '*')) (<--some exceptions. don't assert this) - - # assume "auto" equivalences when looking up atom types - sys.stderr.write('DEBUG: auto_angle2atom['+str(i)+']['+angle_atom_name+'] = \n' - ' '+str(equiv_angle2atom[i][angle_atom_name])+'\n') - for a in auto_angle2atom[i][angle_atom_name]: - atom_combos[i].add(a) - - found_at_least_one = False - #for a1 in atom_combos[0]: - for a1 in sorted(list(atom_combos[0])): - #for a2 in atom_combos[1]: - for a2 in sorted(list(atom_combos[1])): - #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') - bond_data1 = LookupBondLength(a1, a2, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data1 == None: # Save time by continuing only if a - continue # bond was defined between a1 and a2 - - #for a3 in atom_combos[2]: - for a3 in sorted(list(atom_combos[2])): - bond_data2 = LookupBondLength(a2, a3, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data2 == None: - continue - - #bond lengths: - r0s = [0.0, 0.0] - #equivalent atom names used to lookup the bonds: - batoms = [['', ''], ['', '']] - #were "auto" equivalences needed to lookup the bond length? - b_is_auto = [False, False] - r0s[0], batoms[0], b_is_auto[0] = bond_data1 - r0s[1], batoms[1], b_is_auto[1] = bond_data2 - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - batoms.reverse() - batoms[0].reverse() - batoms[1].reverse() - b_is_auto.reverse() - ang_name_full = (ang_name_orig + ',' + - EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' + - EncodeInteractionName(batoms[1], b_is_auto[1])) - - - #sys.stderr.write('DEBUG: (a1,a2,a3) = '+str((a1,a2,a3))+', ' - # ' (b11,b12,b21,b22) = '+str(batoms)+'\n') - angle2ref_or[ang_name_full] = reference - angle2style_or[ang_name_full] = 'class2' - theta0_K_params = angle2params_or[ang_name_orig] - angle2params[ang_name_full] = ' '.join(theta0_K_params) - if ang_name_orig in angle2class2_bb_or: - Kbb = angle2class2_bb_or[ang_name_orig] - assert(ang_name_orig in angle2ver_bb_or) - assert(ang_name_orig in angle2ref_bb_or) - else: #(use default values) - Kbb = '0.0' - angle2class2_bb_or[ang_name_orig] = Kbb - angle2ver_bb_or[ang_name_orig] = angle2ver_or[ang_name_orig] - angle2ref_bb_or[ang_name_orig] = angle2ref_or[ang_name_orig] - angle2class2_bb[ang_name_full] = (Kbb+' '+r0s[0]+' '+r0s[1]) - angle2priority_bb = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[1], - float(angle2ver_bb_or[ang_name_orig])) - angle2ver_bb[ang_name_full] = angle2ver_bb_or[ang_name_orig] - angle2ref_bb[ang_name_full] = angle2ref_bb_or[ang_name_orig] - - if ang_name_orig in angle2class2_ba_or: - Kba = angle2class2_ba_or[ang_name_orig] - assert(ang_name_orig in angle2ver_ba_or) - assert(ang_name_orig in angle2ref_ba_or) - else: #(use default values) - Kba = ['0.0', '0.0'] - angle2class2_ba_or[ang_name_orig] = Kba - angle2ver_ba_or[ang_name_orig] = angle2ver_or[ang_name_orig] - angle2ref_ba_or[ang_name_orig] = angle2ref_or[ang_name_orig] - angle2class2_ba[ang_name_full] = (Kba[0]+' '+Kba[1]+' '+r0s[0]+' '+r0s[1]) - angle2sym_ba = (Kba[0] == Kba[1]) - angle2priority_ba = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[1], - angle2ver_ba_or[ang_name_orig]) - angle2ver_ba[ang_name_full] = angle2ver_ba_or[ang_name_orig] - angle2ref_ba[ang_name_full] = angle2ref_ba_or[ang_name_orig] - - version = max((angle2ver_or[ang_name_orig], - angle2ver_bb_or[ang_name_orig], - angle2ver_ba_or[ang_name_orig])) - angle2ver[ang_name_full] = version - angle2ref[ang_name_full] = angle2ref_or[ang_name_orig] - angle2style[ang_name_full] = 'class2' - angle2priority[ang_name_full] = \ - (is_auto, - angle_is_secondary_or[ang_name_orig], - angle2priority_or[ang_name_orig], - angle2priority_bb, - angle2priority_ba) - - if num_angles < len(angle2params): - sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') - sys.stderr.write('DEBUG: len(angle2class2_bb) = '+str(len(angle2class2_bb))+'\n') - sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') - #sys.stderr.write('DEBUG: len(angle2class2_ba) = '+str(len(angle2class2_ba))+'\n') - num_angles = len(angle2params) - - if ((not angle2sym_ba) - and - (atom_names[0] == atom_names[2])): - raise InputError('Error: Unsupported angle interaction: \"@angle:'+str(ang_name_orig)+'\"\n' - ' This interaction has symmetric atom names:\n' - ', '.join(atom_names)+'\n' - ' and yet it lacks symmetry in the corresponding force field parameters.\n' - ' (If this is not a mistake in the .frc file, then explain\n' - ' why to andrew so he can fix this.)\n') - - - found_at_least_one = True - - - if not found_at_least_one: - lines_warnings.append('# WARNING: Undefined bond length (r0) in angle: ' + - ' '.join(atom_names)+'\n') - # Then we were unable to define cross terms for this interaction - # because at least one of the bond lengths could not be determined. - # This usually occurs because most of the .FRC files which are - # in circulation are incomplete. We have to handle this gracefully. - ang_name_full = (ang_name_orig + ',X,X,X,X,X,X') - version = angle2ver_or[ang_name_orig] - reference = angle2ref_or[ang_name_orig] - angle2ref[ang_name_full] = reference - angle2ver[ang_name_full] = version - angle2style[ang_name_full] = 'class2' - angle2params[ang_name_full] = ' '.join(angle2params_or[ang_name_orig]) - # substitute zeros for all the cross term interactions - angle2priority[ang_name_full] = angle2priority_or[ang_name_orig] - angle2class2_bb[ang_name_full] = '0.0 1.0 1.0' - angle2ref_bb[ang_name_full] = reference - angle2ver_bb[ang_name_full] = version - angle2class2_ba[ang_name_full] = '0.0 0.0 1.0 1.0' - angle2ref_ba[ang_name_full] = reference - angle2ver_ba[ang_name_full] = version - #sys.stderr.write('bond_names = ' + str(bond_names) + '\n') - - - - - - ############ POST-PROCESSING DIHEDRALS ########### - - - - for dih_name_orig in dihedral2params_or: - #assert(dih_name_orig in dihedral2class2_mbt_or) - #assert(dih_name_orig in dihedral2class2_ebt_or) - #assert(dih_name_orig in dihedral2class2_bb13_or) - #assert(dih_name_orig in dihedral2class2_at_or) - #assert(dih_name_orig in dihedral2class2_aat_or) - - is_auto = (dih_name_orig.find('auto_') == 0) - - atom_names = ExtractANames(dih_name_orig) - - num_dihedrals = 0 - - atom_combos = [set([]), set([]), set([]), set([])] - - # We must consider every possible combination of atom types - # which satisfy all three: - # dihedral_equivalences - # bond_equivalences - # angle_equivalences - # ...AND we must consider BOTH regular AND auto equivalences. - # For each combination generate a separate @dihedral interaction. - # (I fear this will make the resulting .LT file large.) - - # Use different auto equivalence lookup tables for different - # atoms in the interaction. (ie the "center" and "end" atoms) - auto_dihedral2atom = [auto_dihedralend2atom, - auto_dihedralcenter2atom, - auto_dihedralcenter2atom, - auto_dihedralend2atom] - - for i in range(0, 4): - dihedral_atom_name = atom_names[i] - sys.stderr.write('DEBUG: dihedral_atom_name = '+dihedral_atom_name+'\n') - if not is_auto: - assert(dihedral_atom_name[-1] != '_') - # assume regular equivalences when looking up atom types - sys.stderr.write('DEBUG: equiv_dihedral2atom['+dihedral_atom_name+'] = '+ - str(equiv_dihedral2atom[dihedral_atom_name])+'\n') - for a in equiv_dihedral2atom[dihedral_atom_name]: - atom_combos[i].add(a) - else: - assert((dihedral_atom_name[-1] == '_') or (ange_atom_name[0] == '*')) - # assume "auto" equivalences when looking up atom types - sys.stderr.write('DEBUG: auto_dihedral2atom['+str(i)+']['+dihedral_atom_name+'] = \n' - ' '+str(equiv_dihedral2atom[i][dihedral_atom_name])+'\n') - for a in auto_dihedral2atom[i][dihedral_atom_name]: - atom_combos[i].add(a) - - found_at_least_one = False - - #for a1 in atom_combos[0]: - for a1 in sorted(list(atom_combos[0])): - - #for a2 in atom_combos[1]: - for a2 in sorted(list(atom_combos[1])): - - #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') - bond_data12 = LookupBondLength(a1, a2, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data12 == None: - # Save time by only continuing if a bond was - # found between a1 and a2 - continue - #for a3 in atom_combos[2]: - for a3 in sorted(list(atom_combos[2])): - bond_data23 = LookupBondLength(a2, a3, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data23 == None: - # Save time by only continuing if a bond was - # found between a2 and a3 - continue - - angle_data123 = LookupBondAngle(a1, a2, a3, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_anglecenter], - angle2theta0_auto_or) - if angle_data123 == None: - # Save time by only continuing if an angle was - # found between a1, a2, a3 - continue - - - #for a4 in atom_combos[3]: - for a4 in sorted(list(atom_combos[3])): - bond_data34 = LookupBondLength(a3, a4, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data34 == None: - # Save time by only continuing if a bond was - # found between a3 and a4 - continue - - #rest bond lengths: - r0s = [0.0, 0.0, 0,0] - #equivalent atom names used to lookup the bonds: - batoms = [['', ''], ['', ''], ['','']] - #are these bond interactions "auto" interactions? - #were "auto" equivalences needed to lookup the bond length? - b_is_auto = [False, False, False] - r0s[0], batoms[0], b_is_auto[0] = bond_data12 - r0s[1], batoms[1], b_is_auto[1] = bond_data23 - r0s[2], batoms[2], b_is_auto[2] = bond_data34 - - angle_data234 = LookupBondAngle(a2, a3, a4, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_anglecenter], - angle2theta0_auto_or) - if angle_data234 == None: - # Save time by only continuing if an angle was - # found between a2, a3, a4 - continue - - #rest angles: - theta0s = [0.0, 0.0] - #equivalent atom names used to lookup angles: - aatoms = [['', '',''], ['', '','']] - #were "auto" equivalences needed to lookup the bond-angle? - a_is_auto = [False, False] - theta0s[0], aatoms[0], a_is_auto[0] = angle_data123 - theta0s[1], aatoms[1], a_is_auto[1] = angle_data234 - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - batoms.reverse() - batoms[0].reverse() - batoms[1].reverse() - batoms[2].reverse() - b_is_auto.reverse() - theta0s.reverse() - aatoms.reverse() - aatoms[0].reverse() - aatoms[1].reverse() - a_is_auto.reverse() - - #if is_auto: - dih_name_full = (dih_name_orig + ',' + - EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' + - EncodeInteractionName(batoms[1], b_is_auto[1]) + ',' + - EncodeInteractionName(batoms[2], b_is_auto[2]) + ',' + - EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' + - EncodeInteractionName(aatoms[1], a_is_auto[1])) - #else: - # assert(batoms[0][1] == batoms[1][0]) - # assert(batoms[1][1] == batoms[2][0]) - # assert(aatoms[0][1] == aatoms[1][0]) - # assert(aatoms[0][2] == aatoms[1][1]) - # dih_name_full = dih_name_orig + ',' + \ - # EncodeInteractionName([batoms[0][0], batoms[0][1] - # batoms[2][0], batoms[2][1], - # aatoms[0][0], aatoms[0][1], - # aatoms[0][2], aatoms[1][0]], - # False) - - ########### Fourier terms ########### - #if dih_name_orig in dihedral2param_or: - V_phi0_params = dihedral2params_or[dih_name_orig] - dihedral2params[dih_name_full] = ' '.join(V_phi0_params) - #else: - # dihedral2params[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' - - ########### "mbt", "ebt", and "aat" terms ########### - # "mbt" terms: - if dih_name_orig in dihedral2class2_mbt_or: - Fmbt = dihedral2class2_mbt_or[dih_name_orig] - else: - Fmbt = ['0.0', '0.0', '0.0'] - dihedral2class2_mbt_or[dih_name_orig] = Fmbt - dihedral2ver_mbt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_mbt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2class2_mbt[dih_name_full] = \ - (Fmbt[0]+' '+Fmbt[1]+' '+Fmbt[2]+' '+r0s[1]) - dihedral2priority_mbt = \ - DetermineNumericPriority(is_auto, - batoms[1], - float(dihedral2ver_mbt_or[dih_name_orig])) - dihedral2ver_mbt[dih_name_full] = dihedral2ver_mbt_or[dih_name_orig] - dihedral2ref_mbt[dih_name_full] = dihedral2ref_mbt_or[dih_name_orig] - - # "ebt" terms: - if dih_name_orig in dihedral2class2_ebt_or: - Febt = dihedral2class2_ebt_or[dih_name_orig] - dihedral2sym_ebt = ((Febt[0][0] == Febt[1][0]) and - (Febt[0][1] == Febt[1][1]) and - (Febt[0][2] == Febt[1][2])) - #and (r0s[0] == r0s[2])) - else: - Febt = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] - dihedral2class2_ebt_or[dih_name_orig] = Febt - dihedral2ver_ebt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_ebt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_ebt = True - dihedral2class2_ebt[dih_name_full]= (Febt[0][0] + ' ' + - Febt[0][1] + ' ' + - Febt[0][2] + ' ' + - Febt[1][0] + ' ' + - Febt[1][1] + ' ' + - Febt[1][2] + ' ' + - r0s[0]+' '+r0s[2]) - - dihedral2priority_ebt = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[2], - float(dihedral2ver_ebt_or[dih_name_orig])) - dihedral2ver_ebt[dih_name_full] = dihedral2ver_ebt_or[dih_name_orig] - dihedral2ref_ebt[dih_name_full] = dihedral2ref_ebt_or[dih_name_orig] - - #(Note: large atom_priority number <==> low priority - # Only one of the atom priority numbers should be > 0) - - # "bb13" terms: - if dih_name_orig in dihedral2class2_bb13_or: - Kbb13 = dihedral2class2_bb13_or[dih_name_orig] - #dihedral2sym_bb13 = (r0s[0] == r0s[2]) - dihedral2sym_bb13 = True - else: - Kbb13 = '0.0' - dihedral2class2_bb13_or[dih_name_orig] = Kbb13 - dihedral2ver_bb13_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_bb13_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_bb13 = True - - dihedral2class2_bb13[dih_name_full] = (Kbb13+' '+r0s[0]+' '+r0s[2]) - dihedral2priority_bb13 = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[2], - float(dihedral2ver_bb13_or[dih_name_orig])) - dihedral2ver_bb13[dih_name_full] = dihedral2ver_bb13_or[dih_name_orig] - dihedral2ref_bb13[dih_name_full] = dihedral2ref_bb13_or[dih_name_orig] - - - ########### "at" and "aat" terms ########### - # "at" terms: - if dih_name_orig in dihedral2class2_at_or: - Fat = dihedral2class2_at_or[dih_name_orig] - dihedral2sym_at = ((Fat[0][0] == Fat[1][0]) and - (Fat[0][1] == Fat[1][1]) and - (Fat[0][2] == Fat[1][2])) - #and (theta0[0] == theta0[1])) - else: - Fat = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] - dihedral2class2_at_or[dih_name_orig] = Fat - dihedral2ver_at_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_at_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_at = True - dihedral2class2_at[dih_name_full] = \ - (Fat[0][0] + ' ' + - Fat[0][1] + ' ' + - Fat[0][2] + ' ' + - Fat[1][0] + ' ' + - Fat[1][1] + ' ' + - Fat[1][2] + ' ' + - theta0s[0] + ' ' + - theta0s[1]) - dihedral2priority_at = \ - DetermineNumericPriority(is_auto, - aatoms[0] + aatoms[1], - float(dihedral2ver_at_or[dih_name_orig])) - dihedral2ver_at[dih_name_full] = dihedral2ver_at_or[dih_name_orig] - dihedral2ref_at[dih_name_full] = dihedral2ref_at_or[dih_name_orig] - - - # "aat" terms: - if dih_name_orig in dihedral2class2_aat_or: - Kaat = dihedral2class2_aat_or[dih_name_orig] - #dihedral2sym_aat = (theta0[0] == theta0[1]) - dihedral2sym_aat = True - else: - Kaat = '0.0' - dihedral2class2_aat_or[dih_name_orig] = Kaat - dihedral2ver_aat_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_aat_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_aat = True - dihedral2class2_aat[dih_name_full] = \ - (Kaat+' '+theta0s[0]+' '+theta0s[1]) - dihedral2priority_aat = \ - DetermineNumericPriority(is_auto, - aatoms[0] + aatoms[1], - float(dihedral2ver_aat_or[dih_name_orig])) - dihedral2ver_aat[dih_name_full] = dihedral2ver_aat_or[dih_name_orig] - dihedral2ref_aat[dih_name_full] = dihedral2ref_aat_or[dih_name_orig] - - if len(dihedral2params) > num_dihedrals: - sys.stderr.write('DEBUG: dihedral['+dih_name_full+']:\n' - '(r12,r23,r34) = (' - +r0s[0]+','+r0s[1]+','+r0s[2]+') \n' - '(theta123,theta234) = (' - +theta0s[0]+','+theta0s[1]+') \n') - sys.stderr.write('DEBUG: num_dihedrals = len(dihedral2params) = ' - +str(len(dihedral2params))+'\n') - version = max((dihedral2ver_or[dih_name_orig], - dihedral2ver_mbt_or[dih_name_orig], - dihedral2ver_ebt_or[dih_name_orig], - dihedral2ver_bb13_or[dih_name_orig], - dihedral2ver_at_or[dih_name_orig], - dihedral2ver_aat_or[dih_name_orig])) - - dihedral2style[dih_name_full] = 'class2' - dihedral2ver[dih_name_full] = version - dihedral2ref[dih_name_full] = dihedral2ref_or[dih_name_orig] - dihedral2priority[dih_name_full] = \ - (is_auto, - dihedral_is_secondary_or[dih_name_orig], - dihedral2priority_or[dih_name_orig], - dihedral2priority_mbt, - dihedral2priority_ebt, - dihedral2priority_bb13, - dihedral2priority_at, - dihedral2priority_aat) - - num_dihedrals = len(dihedral2params) - - if ((not (dihedral2sym_ebt and - #dihedral2sym_mbt and - # (note: symmetry doesn't make sense for mbt) - dihedral2sym_at and - dihedral2sym_aat and - dihedral2sym_bb13)) - and - ((atom_names[0] == atom_names[3]) and - (atom_names[1] == atom_names[2]))): - raise InputError('Error: Unsupported dihedral interaction: \"@dihedral:'+str(dih_name_orig)+'\"\n' - ' This interaction has symmetric atom names:\n'+ - ', '.join(atom_names)+'\n'+ - ' and yet it lacks symmetry in the corresponding force field parameters.\n'+ - ' (If this is not a mistake in the .frc file, then explain\n'+ - ' why to andrew so he can fix this.)\n') - - found_at_least_one = True - - - #sys.stderr.write('DEBUG: number of interactions = '+str(len(dihedral2class2_bb))+'\n') - if not found_at_least_one: - lines_warnings.append('# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: ' + - #'# the dihedral interaction between: ' + - ' '.join(atom_names)+'\n') - # Then we were unable to define cross terms for this interaction because - # at least one of the bond lengths or bond angles could not be determined. - # This usually occurs because most of the .FRC files which are - # in circulation are incomplete. We have to handle this gracefully. - dih_name_full = (dih_name_orig + ',X,X,X,X,X,X,X,X,X,X,X,X') - reference = dihedral2ref_or[dih_name_orig] - version = dihedral2ver_or[dih_name_orig] - dihedral2ref[dih_name_full] = reference - dihedral2ver[dih_name_full] = version - dihedral2style[dih_name_full] = 'class2' - dihedral2priority[dih_name_full] = dihedral2priority_or[dih_name_orig] - dihedral2params[dih_name_full] = ' '.join(dihedral2params_or[dih_name_orig]) - # substitute zeros for all the cross term interactions - - dihedral2class2_mbt[dih_name_full] = '0.0 0.0 0.0 1.0' - dihedral2ref_mbt[dih_name_full] = reference - dihedral2ver_mbt[dih_name_full] = version - - dihedral2class2_ebt[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0' - dihedral2ref_ebt[dih_name_full] = reference - dihedral2ver_ebt[dih_name_full] = version - - dihedral2class2_bb13[dih_name_full] = '0.0 1.0 1.0' - dihedral2ref_bb13[dih_name_full] = reference - dihedral2ver_bb13[dih_name_full] = version - - dihedral2class2_at[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0' - dihedral2ref_at[dih_name_full] = reference - dihedral2ver_at[dih_name_full] = version - - dihedral2class2_aat[dih_name_full] = '0.0 120.0 120.0' - dihedral2ref_aat[dih_name_full] = reference - dihedral2ver_aat[dih_name_full] = version - - - - - - - - - ############ POST-PROCESSING IMPROPERS ########### - - - - - imsym = 'cenJsortIKL' - for imp_name_orig in improper2cross[imsym]: - - if improper2style_or[imsym][imp_name_orig] != 'class2': - continue - - assert(imp_name_orig in improper2params_or[imsym]) - assert(imp_name_orig in improper2class2_aa_or[imsym]) - - is_auto = (imp_name_orig.find('auto') == 0) - - atom_names = ExtractANames(imp_name_orig) - - num_impropers = 0 - - atom_combos = [set([]), set([]), set([]), set([])] - - # We must consider every possible combination of atom types - # which satisfy both: - # improper_equivalences - # angle_equivalences - # ...AND we must consider BOTH regular AND auto equivalences. - # For each combination generate a separate @improper interaction. - # (I fear this will make the resulting .LT file large.) - - # Use different auto equivalence lookup tables for different - # atoms in the interaction. (ie the "center" and "end" atoms) - - auto_improper2atom = [auto_improperend2atom, - auto_impropercenter2atom, - auto_improperend2atom, - auto_improperend2atom] - - for i in range(0, 4): - improper_atom_name = atom_names[i] - sys.stderr.write('DEBUG: improper_atom_name = '+improper_atom_name+'\n') - if not is_auto: - assert(improper_atom_name[-1] != '_') - # assume regular equivalences when looking up atom types - sys.stderr.write('DEBUG: equiv_improper2atom['+improper_atom_name+'] = '+ - str(equiv_improper2atom[improper_atom_name])+'\n') - for a in equiv_improper2atom[improper_atom_name]: - atom_combos[i].add(a) - else: - assert((improper_atom_name[-1] == '_') or (improper_atom_name[0] == 'X')) - # assume "auto" equivalences when looking up atom types - sys.stderr.write('DEBUG: auto_improper2atom['+str(i)+']['+improper_atom_name+'] = \n' - ' '+str(auto_improper2atom[i][improper_atom_name])+'\n') - for a in auto_improper2atom[i][improper_atom_name]: - atom_combos[i].add(a) - - is_auto = IsAutoInteraction(imp_name_orig) # is this an "auto" interaction? - - atom_names = ExtractANames(imp_name_orig) # names of all 4 atoms - lnames = [atom_names[0], atom_names[2], atom_names[3]] # names of "leaf" atoms - - #M1 = improper2cross[imp_name_orig][ 2 ] - #M2 = improper2cross[imp_name_orig][ 0 ] - #M3 = improper2cross[imp_name_orig][ 3 ] - - #try: - M1 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0], - atom_names[1], - atom_names[2], - atom_names[3]])] - #except KeyError: - # M1 = '0.0' - - #try: - M2 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[2], - atom_names[1], - atom_names[0], - atom_names[3]])] - #except KeyError: - # M2 = '0.0' - - #try: - M3 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0], - atom_names[1], - atom_names[3], - atom_names[2]])] - #except KeyError: - # M3 = '0.0' - - - - - - - # ###### Symmetry: ###### - # Unfortunately, it's time to wade into the messy issue of symmetry. - # We desire a way to detect whether an improper interaction - # between 4 atoms is invariant with respect to atom reordering - # of the 3 peripheral "leaf" atoms which surround the central atom. - # In principle, any rearrangement of atoms would require a separate - # class2 improper interaction. However, in some cases, when the - # parameters for these rearrangements are symmetric, we can detect - # that and warn moltemplate that it is not necessary to generate new - # improper interactions for every conceivable permutation of these - # atoms. Figuring out when it is safe to do that is a headache. - # (...but it's necessary. Otherwise each junction in the molecule - # will generate 3*2*1=6 improper interactions which are usually - # redundant. This will slow down the simulation significantly - # and may make it difficult to compare the resulting LAMMPS - # input files with those generated by other tools like msi2lmp.) - # - # To make this easier, I store the parameters in arrays which - # are arranged in a more symmetric way - M = [0.0, 0.0, 0.0] - theta0 = [0.0, 0.0, 0.0] - # noti3[i] = the sorted tuple of integers from the - # set {0,1,2} which remain after deleting i - noti3 = ((1,2), (0,2), (0,1)) - i_neigh = [ ([0,2,3][ noti3[i][0] ], # neighbor leaves of ith leaf - [0,2,3][ noti3[i][1] ]) for i in range(0,3)] - for i in range(0, 3): - # You will notice the pattern "[0,2,3][i]" appears often in the - # code below because for class 2 force-fields, the second atom - # (with index 1) is the central atom ("hub" atom), and the three - # that surround it ("leaf" atoms) have indices 0,2,3. I want - # to skip over the central atoms and loop over the leaf atoms - imTermID = ImCrossTermID([atom_names[ i_neigh[i][0] ], - atom_names[ 1 ], - atom_names[ [0,2,3][i] ], - atom_names[ i_neigh[i][1] ]]) - M[i] = float(improper2cross[imp_name_orig][imTermID]) - ##i_leaf = [0,2,3][i] - ##M[i] = float(improper2cross[imp_name_orig][ i_leaf ]) - #angle_name_l = SortByEnds([atom_names[i_neigh[i][0]], - # atom_names[ 1 ], - # atom_names[i_neigh[i][1]]]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - #theta0[i] = float(angle2theta0_or[angle_name]) - - for i in range(0, 3): - if (M[ noti3[i][0] ] == M[ noti3[i][1] ]): - #and (theta0[ noti3[i][0] ] == theta0[ noti3[i][1] ])): - # Then it is safe to swap the order of these two atoms in - # the list of atoms when looking up force-field parameters - improper2sym[imp_name_orig].add(i_neigh[i][0]) - improper2sym[imp_name_orig].add(i_neigh[i][1]) - # Later, I can use these to decide whether or not I need to - # change the default script with symmetry rules. (I'm hoping - # that "cenJsortIKL.py" should work in most cases.) - # CONTINUEHERE: FIGURE OUT WHETHER TO WORRY ABOUT improper2sym - else: - if atom_names[i_neigh[i][0]] == atom_names[i_neigh[i][1]]: - raise InputError('Error: Unsupported improper interaction: \"@improper:'+str(imp_name_orig)+'\"\n' - ' This interaction has matching atom aliases:\n' - ' (@atom:'+str(atom_names[i_neigh[i][0]])+ - ', @atom:'+str(atom_names[i_neigh[i][1]])+')\n' - ' and yet it lacks symmetry in the corresponding force field parameters.\n' - ' (If this is not a mistake in the .frc file, then ask andrew to\n' - ' fix this limitation.)\n') - - - found_at_least_one = False - for a1 in sorted(list(atom_combos[0])): - for a2 in sorted(list(atom_combos[1])): - sys.stderr.write('DEBUG: improper '+imp_name_orig+' substitutions: '+a1+','+a2+',...\n') - for a3 in sorted(list(atom_combos[2])): - #(Note: sorting "atom_combos" makes it faster and easier - # to follow the loop's progress. This nested loop can be very slow.) - theta0s = ['0.0', '0.0', '0.0'] - aatoms = [['', '',''], ['', '',''], ['', '', '']] - #were "auto" equivalences needed to lookup the bond-angle? - a_is_auto = [False, False, False] - # Collect information from the different terms in a class2 improper: - # http://lammps.sandia.gov/doc/improper_class2.html - - # Loop over the neighbors of the central atom in each improper - # interaction and collect all the Mi and Ti parameters. Collect - # them in the order they appear in the formula for the Eaa - # term as it appears in the documentation for improper_style class2: - # - # http://lammps.sandia.gov/doc/improper_class2.html - # - # Eaa = M1 (Tijk - T0)(Tkjl - T2) + #common leaf node: k (index 2) - # M2 (Tijk - T0)(Tijl - T1) + #common leaf node: i (index 0) - # M3 (Tijl - T1)(Tkjl - T2) #common leaf node: l (index 3) - # (I'm trying to match the variable names used in this web page - # I wish the author had chosen the M1,M2,M3, T1,T2,T3 order in more - # symmetric way, or at least in a way that makes more sense to me.) - - #angle_name_l = SortByEnds([atom_names[0], atom_names[1], atom_names[2]]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - #theta01 = angle2theta0_or[angle_name] - angle_data = LookupBondAngle(a1, a2, a3, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_improperend, - atom2auto_impropercenter, - atom2auto_improperend], - angle2theta0_auto_or) - if angle_data == None: - # Save time by only continuing if an angle was - # found between a1, a2, a3 - continue - theta0s[0], aatoms[0], a_is_auto[0] = angle_data - - - for a4 in sorted(list(atom_combos[3])): - theta0s[1] = theta0s[2] = '0.0' - aatoms[1] = aatoms[2] = ['', '',''] - - #angle_name_l = SortByEnds(aatoms[0]) - #angle_name = EncodeInteractionName(angle_name_l[0], is_auto) - - #theta02 = angle2theta0_or[angle_name] - angle_data = LookupBondAngle(a1, a2, a4, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_improperend, - atom2auto_impropercenter, - atom2auto_improperend], - angle2theta0_auto_or) - if angle_data == None: - # Save time by only continuing if an angle was - # found between a1, a2, a4 - continue - theta0s[1], aatoms[1], a_is_auto[1] = angle_data - - #angle_name_l = SortByEnds(aatoms[1]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - - - #theta03 = angle2theta0_or[angle_name] - angle_data = LookupBondAngle(a3, a2, a4, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_improperend, - atom2auto_impropercenter, - atom2auto_improperend], - angle2theta0_auto_or) - if angle_data == None: - # Save time by only continuing if an angle was - # found between a3, a2, a4 - continue - theta0s[2], aatoms[2], a_is_auto[2] = angle_data - - - # The following asserts checks that the two theta0s - # are defined whenever the corresponding M is defined. - # (Note: The order is LAMMPS-implementation specific. - # See http://lammps.sandia.gov/doc/improper_class2.html) - assert((float(theta0s[0]) != 0) or (float(M1) == 0)) - assert((float(theta0s[2]) != 0) or (float(M1) == 0)) - assert((float(theta0s[0]) != 0) or (float(M2) == 0)) - assert((float(theta0s[1]) != 0) or (float(M2) == 0)) - assert((float(theta0s[1]) != 0) or (float(M3) == 0)) - assert((float(theta0s[2]) != 0) or (float(M3) == 0)) - - #angle_name_l = SortByEnds(aatoms[2]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - - - imp_name_full = (imp_name_orig + ',' + - EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' + - EncodeInteractionName(aatoms[1], a_is_auto[1]) + ',' + - EncodeInteractionName(aatoms[2], a_is_auto[2])) - - #if imp_name_orig in improper2params_or[imsym][imp_name_orig]: - improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imsym][imp_name_orig]) - #else: - # improper2params[imsym][imp_name_full] = '0.0 0.0' - - #if imp_name_orig in improper2cross: - improper2class2_aa[imsym][imp_name_full] = \ - (str(M1)+' '+str(M2)+' '+str(M3)+' '+ - str(theta0s[0])+' '+str(theta0s[1])+' '+str(theta0s[2])) - #else: - # improper2class2_aa[imsym][imp_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' - # improper2ver_aa_or[imsym][imp_name_orig] = improper2ver_or[imsym][imp_name_orig] - # improper2ref_aa_or[imsym][imp_name_orig] = improper2ref_or[imsym][imp_name_orig] - - improper2priority_aa = \ - DetermineNumericPriority(is_auto, - aatoms[0] + aatoms[1] + aatoms[2], - float(improper2ver_aa_or[imsym][imp_name_orig])) - improper2ver_aa[imsym][imp_name_full] = improper2ver_aa_or[imsym][imp_name_orig] - improper2ref_aa[imsym][imp_name_full] = improper2ref_aa_or[imsym][imp_name_orig] - - - version = max((improper2ver_or[imsym][imp_name_orig], - improper2ver_aa_or[imsym][imp_name_orig])) - improper2style[imsym][imp_name_full] = 'class2' - improper2ref[imsym][imp_name_full] = improper2ref_or[imsym][imp_name_orig] - improper2ver[imsym][imp_name_full] = version - improper2priority[imsym][imp_name_full] = \ - (is_auto, - improper_is_secondary_or[imsym][imp_name_orig], - improper2priority_or[imsym][imp_name_orig], - improper2priority_aa) - - if len(improper2params) > num_impropers: - sys.stderr.write('DEBUG: improper['+imp_name_full+']:\n' - 'theta0 = (' - +theta0s[0]+','+theta0s[1]+','+theta0s[2]+')\n') - sys.stderr.write('DEBUG: num_impropers = len(improper2params) = ' - +str(len(improper2params))+'\n') - num_impropers = len(improper2params) - - - found_at_least_one = True - - - if not found_at_least_one: - lines_warnings.append('# WARNING: Undefined rest angle (theta0) in improper: ' + - #'# the improper interaction between: ' + - ' '.join(atom_names)+'\n') - # Then we were unable to define cross terms for this interaction because - # at least one of the equilibrium rest angles could not be determined. - # This usually occurs because most of the .FRC files which are - # in circulation are incomplete. We have to handle this gracefully. - imp_name_full = (imp_name_orig + ',X,X,X,X,X,X,X,X,X') - reference = improper2ref_or[imsym][imp_name_orig] - version = improper2ver_or[imsym][imp_name_orig] - improper2ref[imsym][imp_name_full] = reference - improper2ver[imsym][imp_name_full] = version - improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imp_name_orig]) - CONTINUEHERE - improper2style[imp_name_full] = 'class2' - improper2priority[imp_name_full] = improper2priority_or[imp_name_orig] - # substitute zeros for the cross term interactions - improper2class2_aa[imp_name_full] = '0.0 0.0 0.0 120.0 120.0 120.0' - improper2ref_aa[imp_name_full] = reference - improper2ver_aa[imp_name_full] = version - - - - - - sys.stderr.write("done\n") - sys.stderr.write("Converting to moltemplate format...\n") - - - - - - ##################### BEGIN WRITING FILE ##################### - - - - - - sys.stdout.write("# This file was generated automatically using:\n") - sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") - sys.stdout.write("\n\n") - sys.stdout.write(ffname + " {\n\n") - - sys.stdout.write("\n" - " # AtomType Mass # \"Description\" (version, reference)\n\n") - sys.stdout.write(" write_once(\"Data Masses\") {\n") - for atype in atom2mass: - sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype])) - sys.stdout.write(" # ") - if atype in atom2element: - sys.stdout.write(atom2element[atype] + ", ") - #sys.stdout.write(atom2descr[atype]) - sys.stdout.write("\"" + atom2descr[atype] + "\"") - sys.stdout.write(" (") - if atype in atom2numbonds: - sys.stdout.write("nbonds="+str(atom2numbonds[atype])+", ") - sys.stdout.write("ver=" + atom2ver[atype] + - ", ref=" + atom2ref[atype]) - sys.stdout.write(")\n") - sys.stdout.write(" } #(end of atom masses)\n\n\n") - - - - - - - - - - - - - sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" - " # Each type of atom has a separate ID used for looking up bond parameters\n" - " # and a separate ID for looking up 3-body angle interaction parameters\n" - " # and a separate ID for looking up 4-body dihedral interaction parameters\n" - " # and a separate ID for looking up 4-body improper interaction parameters\n" - #" # (This is because there are several different types of sp3 carbon atoms\n" - #" # which have the same torsional properties when within an alkane molecule,\n" - #" # for example. If they share the same dihedral-ID, then this frees us\n" - #" # from being forced define separate dihedral interaction parameters\n" - #" # for all of them.)\n" - " # The complete @atom type name includes ALL of these ID numbers. There's\n" - " # no need to force the end-user to type the complete name of each atom.\n" - " # The \"replace\" command used below informs moltemplate that the short\n" - " # @atom names we have been using abovee are equivalent to the complete\n" - " # @atom names used below:\n\n") - - for atype in atom2ffid: - #ffid = atype + "_ffid" + atom2ffid[atype] - sys.stdout.write(" replace{ @atom:" + atype + - " @atom:" + atom2ffid[atype] + " }\n") - - sys.stdout.write("\n\n\n\n") - - - sys.stdout.write(" # --------------- Non-Bonded Interactions: ---------------------\n" - " # Syntax:\n" - " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - - for atype in pair2params: - assert(atype in pair2style) - if IsAutoInteraction(bond_name): - assert(atype in atom2auto_pair) - if include_auto_equivalences: - sys.stdout.write(' pair_coeff @atom:*,ap' + atom2auto_pair[atype] + - ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic*' + - ' @atom:*,ap' + atom2auto_pair[atype] + - ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic* ' + - pair2style[atype] + ' ' + - pair2params[atype] + - ' # (ver=' + pair2ver[atype] + - ', ref=' +pair2ref[atype] + ')\n') - else: - continue - else: - assert(atype in atom2equiv_pair) - sys.stdout.write(' pair_coeff ' + - '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + - '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + - pair2style[atype] + ' ' + - pair2params[atype] + - ' # (ver=' + pair2ver[atype] + - ', ref=' +pair2ref[atype] + ')\n') - sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") - - - - - - - - ################# Print Charge By Bond Interactions ################## - charge_pair_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(charge_pair_priority.items())], - key=itemgetter(1), - reverse=True)] - - if len(charge_pair_priority) > 0: - sys.stdout.write(" # ---------- Charge By Bond (a.k.a. \"bond equivalences\") ----------\n") - # Print rules for generating (2-body) "bond" interactions: - sys.stdout.write('\n\n\n' - ' write_once("Data Charge By Bond") {\n') - for bond_name in charge_pair_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(bond_name)] - # Did the user ask us to include "auto" interactions? - if IsAutoInteraction(bond_name): - if include_auto_equivalences: - sys.stdout.write(' @atom:*,ap*,aq' + anames[0] + - ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' + - ' @atom:*,ap*,aq' + anames[1] + - ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' + - ' ' + bond2chargepair[bond_name] + - " # (ver=" + charge_pair_ver[bond_name] + - ", ref=" + charge_pair_ref[bond_name] + ")\n") - else: - continue - else: - sys.stdout.write(' @atom:*,p*,b' + anames[0] + ',a*,d*,i* ' + - ' @atom:*,p*,b' + anames[1] + ',a*,d*,i* ' + - ' ' + bond2chargepair[bond_name] + - " # (ver=" + charge_pair_ver[bond_name] + - ", ref=" + charge_pair_ref[bond_name] + ")\n") - sys.stdout.write(' } #(end of Charge by Bond (bond equivalences))\n\n' - '\n\n\n\n') - - - - - - - - ################# Print 2-body Bond Interactions ################## - - bond_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(bond2priority.items())], - key=itemgetter(1), - reverse=True)] - - if len(bond2priority) > 0: - sys.stdout.write(" # --------------- Bond Interactions: ---------------------\n") - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (2-body) "bond" interactions: --\n' - ' # BondType AtomType1 AtomType2\n') - sys.stdout.write('\n' - ' write_once("Data Bonds By Type') - if bond_symmetry_subgraph != '': - sys.stdout.write(' ('+bond_symmetry_subgraph+')') - sys.stdout.write('") {\n') - for bond_name in bond_names_priority_high_to_low: - if not (bond2style[bond_name] in - bond_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(bond_name)] - # Did the user ask us to include "auto" interactions? - if IsAutoInteraction(bond_name): - if include_auto_equivalences: - sys.stdout.write(' @bond:' + bond_name + ' ' + - ' @atom:*,ap*,aq*,ab' + anames[0] + - ',aae*,aac*,ade*,adc*,aie*,aic*' + - ' @atom:*,ap*,aq*,ab' + anames[1] + - ',aae*,aac*,ade*,adc*,aie*,aic*' + - '\n') - else: - continue - else: - sys.stdout.write(' @bond:' + bond_name + ' ' + - ' @atom:*,b' + anames[0] + ',a*,d*,i* ' + - ' @atom:*,b' + anames[1] + ',a*,d*,i* ' + - '\n') - - sys.stdout.write(' } # end of "Data Bonds By Type" section\n' - '\n') - - # Print the force-field parameters for these bond interactions: - sys.stdout.write('\n\n' - ' # ------------ Bond Parameters: ----------\n') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for bond_style in bond_styles: - if not (bond_style in bond_styles_selected): - continue - sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') - sys.stdout.write('\n' - ' # Syntax: \n' - ' # bond_coeff BondTypeName BondStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for bond_name in bond_names_priority_high_to_low: - if not (bond2style[bond_name] in - bond_styles_selected): - continue - # Did the user ask us to include "auto" interactions? - if (IsAutoInteraction(bond_name) and - (not include_auto_equivalences)): - continue - sys.stdout.write(' bond_coeff @bond:'+bond_name+' '+ - bond2style[bond_name] + ' ' + - bond2params[bond_name] + - " # (ver=" + bond2ver[bond_name] + - ", ref=" +bond2ref[bond_name] + ")\n") - - sys.stdout.write(' } # end of bond_coeff commands\n' - '\n\n') - - - - - - - ################# Print 3-body Angle Interactions ################## - - ang_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(angle2priority.items())], - key=itemgetter(1), - reverse=True)] - - ang_name_abbr = {} #optional abbreviated name for each interaction - ang_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names - - if len(angle2priority) > 0: - sys.stdout.write(" # --------------- Angle Interactions: ---------------------\n") - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (3-body) "angle" interactions: --\n' - ' # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]\n') - sys.stdout.write('\n' - ' write_once("Data Angles By Type') - if angle_symmetry_subgraph != '': - sys.stdout.write(' ('+angle_symmetry_subgraph+')') - sys.stdout.write('") {\n') - for angle_name in ang_names_priority_high_to_low: - if not (angle2style[angle_name] in - angle_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(angle_name)] - - angle_is_auto = IsAutoInteraction(angle_name) - if angle2style[angle_name] == 'class2': - anm = [a for a in map(DecodeAName, anames)] - bnames = [[a for a in map(DecodeAName, anames[3:5])], - [a for a in map(DecodeAName, anames[5:7])]] - bond_is_auto1 = IsAutoInteraction(anames[3]) - bond_is_auto2 = IsAutoInteraction(anames[5]) - - if ((angle_is_auto or bond_is_auto1 or bond_is_auto2) and - (not include_auto_equivalences)): - continue - - # Can we ignore "auto" interactions? - # (If so, life is much easier) - if not (angle_is_auto or bond_is_auto1 or bond_is_auto2): - if angle2style[angle_name] == 'class2': - assert(bnames[0][1] == bnames[1][0]) - # Optional: Shorten the angle name since some of the atom's bond names are redundant: - ang_name_abbr[angle_name] = EncodeInteractionName(map(EncodeAName, - anm[0:3] + - #[anm[3],anm[4],anm[6]], - [bnames[0][0],bnames[0][1],bnames[1][1]]), - angle_is_auto) - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + - ' @atom:*,p*,b'+bnames[0][0]+',a'+anames[0]+',d*,i* ' + - ' @atom:*,p*,b'+bnames[0][1]+',a'+anames[1]+',d*,i* ' + - ' @atom:*,p*,b'+bnames[1][1]+',a'+anames[2]+',d*,i*' - '\n') - else: - ang_name_abbr[angle_name] = angle_name - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + - ' @atom:*,p*,b*,a'+anames[0]+',d*,i* ' + - ' @atom:*,p*,b*,a'+anames[1]+',d*,i* ' + - ' @atom:*,p*,b*,a'+anames[2]+',d*,i*' - '\n') - else: - # Consider "auto" interactions and "auto" atom equivalences - ang_name_abbr[angle_name] = angle_name #(full name) - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ') - - if angle2style[angle_name] == 'class2': - - bshared = 'b*' #(default. overidden below) - abshared = 'ab*' #(default. overidden below) - - if angle_is_auto: - a1 = a2 = a3 = 'a*' #Then, dont use regular equivalences for these atoms. - aa1 = 'aae' + anames[0] + ',aac*' #Instead use the corresponding "auto" equivalence names - aa2 = 'aae*,aac*' + anames[1] #for these atoms. (There are different auto equivalence names depending - aa3 = 'aae' + anames[2] + ',aac*' #on if the atom appears in the center (c) or end(e) of the 3-body angle) - else: - a1 = 'a' + anames[0] #In this case, use use (regular) equivalence names - a2 = 'a' + anames[1] #for these atoms - a3 = 'a' + anames[2] - aa1 = aa2 = aa3 = 'aae*,aac*' - - if not bond_is_auto1: - b11 = 'b' + bnames[0][0] #(bond atom equivalent name) - b12 = 'b' + bnames[0][1] #(bond atom equivalent name) - bshared = 'b' + bnames[0][1] #(bond atom equivalent name) - ab11 = ab12 = 'ab*' - else: - b11 = b12 = 'b*' - ab11 = 'ab' + bnames[0][0] #(auto bond atom name) - ab12 = 'ab' + bnames[0][1] #(auto bond atom name) - abshared = 'ab' + bnames[0][1] #(auto bond atom name) - # print atom 1 information: - sys.stdout.write(' @atom:*,p*,'+b11+','+a1+',d*,i*,' + - 'ap*,aq*,'+ab11+','+aa1+ - ',ade*,adc*,aie*,aic*') - if not bond_is_auto2: - b21 = 'b' + bnames[1][0] #(bond atom equivalent name) - b22 = 'b' + bnames[1][1] #(bond atom equivalent name) - assert((bshared == 'b*') or (bshared == 'b' + bnames[1][0])) - bshared = 'b' + bnames[1][0] - ab21 = ab22 = 'ab*' - else: - b21 = b22 = 'b*' - ab21 = 'ab' + bnames[1][0] #(auto bond atom name) - ab22 = 'ab' + bnames[1][1] #(auto bond atom name) - assert((abshared == 'ab*') or (abshared == 'ab' + bnames[1][0])) - abshared = 'ab' + bnames[1][0] - # print atom 2 information: - sys.stdout.write(' @atom:*,p*,'+bshared+','+a2+',d*,i*,' + - 'ap*,aq*,'+abshared+','+aa2+ - ',ade*,adc*,aie*,aic*') - # print atom 3 information: - sys.stdout.write(' @atom:*,p*,'+b22+','+a3+',d*,i*,' + - 'ap*,aq*,'+ab22+','+aa3+ - ',ade*,adc*,aie*,aic*') - sys.stdout.write('\n') - else: - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae'+anames[0]+'aac*,ade*,adc*,aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac'+anames[1]+',ade*,adc*,aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae'+anames[2]+'aac*,ade*,adc*,aie*,aic* ' - '\n') - - assert(ang_name_abbr[angle_name] not in ang_name_abbr_used) - ang_name_abbr_used.add(ang_name_abbr[angle_name]) - - sys.stdout.write(' } # end of "Data Angles By Type" section\n' - '\n') - - # Print the force-field parameters for these angle interactions: - sys.stdout.write('\n\n' - ' # ------- Angle Force Field Parameters: -------') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for angle_style in angle_styles: - if not (angle_style in angle_styles_selected): - continue - sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') - sys.stdout.write('\n' - ' # Syntax: \n' - ' # angle_coeff AngleTypeName AngleStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for angle_name in ang_names_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(angle_name)] - if not (angle2style[angle_name] in - angle_styles_selected): - continue - - - # Did the user ask us to include "auto" interactions? - #if (IsAutoInteraction(angle_name) and - # (not include_auto_equivalences)): - # continue - # the if statement above is covered by the following: - if angle_name not in ang_name_abbr: - continue - - sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ - angle2style[angle_name] + ' ' + - angle2params[angle_name] + - " # (ver=" + angle2ver[angle_name] + - ", ref=" + angle2ref[angle_name] + ")\n") - if angle_name in angle2class2_bb: - sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ - angle2style[angle_name] + ' bb ' + - angle2class2_bb[angle_name] + - " # (ver=" + angle2ver_bb[angle_name] + - ", ref=" + angle2ref_bb[angle_name] + ")\n") - - assert(angle_name in angle2class2_ba) - sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ - angle2style[angle_name] + ' ba ' + - angle2class2_ba[angle_name] + - " # (ver=" + angle2ver_ba[angle_name] + - ", ref=" + angle2ref_ba[angle_name] + ")\n") - sys.stdout.write(' } # end of angle_coeff commands\n' - '\n\n') - - - - - - - - ################# Print 4-body Dihedral Interactions ################## - - dih_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(dihedral2priority.items())], - key=itemgetter(1), - reverse=True)] - - dih_name_abbr = {} #optional abbreviated name for each interaction - dih_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names - - if len(dih_names_priority_high_to_low) > 0: - sys.stdout.write(' # --------------- Dihedral Interactions: ---------------------\n') - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (4-body) "dihedral" interactions: --\n' - ' # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') - sys.stdout.write('\n\n' - ' write_once("Data Dihedrals By Type') - if dihedral_symmetry_subgraph != '': - sys.stdout.write(' ('+dihedral_symmetry_subgraph+')') - sys.stdout.write('") {\n') - - - - for dihedral_name in dih_names_priority_high_to_low: - if not (dihedral2style[dihedral_name] in - dihedral_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(dihedral_name)] - - dihedral_is_auto = IsAutoInteraction(dihedral_name) - if dihedral2style[dihedral_name] == 'class2': - anm = [a for a in map(DecodeAName, anames)] - bnames = [[a for a in map(DecodeAName, anames[4:6])], - [a for a in map(DecodeAName, anames[6:8])], - [a for a in map(DecodeAName, anames[8:10])]] - bond_is_auto1 = IsAutoInteraction(anames[4]) - bond_is_auto2 = IsAutoInteraction(anames[6]) - bond_is_auto3 = IsAutoInteraction(anames[8]) - ang_names = [[a for a in map(DecodeAName, anames[10:13])], - [a for a in map(DecodeAName, anames[13:16])]] - angle_is_auto1 = IsAutoInteraction(anames[10]) - angle_is_auto2 = IsAutoInteraction(anames[13]) - - if ((dihedral_is_auto or - angle_is_auto1 or angle_is_auto2 or - bond_is_auto1 or bond_is_auto2 or bond_is_auto3) and - (not include_auto_equivalences)): - continue - - # Can we ignore "auto" interactions? - # (If so, life is much easier) - if not (dihedral_is_auto or - angle_is_auto1 or angle_is_auto2 or - bond_is_auto1 or bond_is_auto2 or bond_is_auto3): - - if dihedral2style[dihedral_name] == 'class2': - assert(bnames[0][1] == bnames[1][0]) - assert(bnames[1][1] == bnames[2][0]) - assert(ang_names[0][1] == ang_names[1][0]) - assert(ang_names[0][2] == ang_names[1][1]) - - # Optional: Shorten the dihedral name since some of the atom's bond names are redundant: - dih_name_abbr[dihedral_name] = EncodeInteractionName(map(EncodeAName, - anm[0:4] + - #[bnames[0][0], bnames[0][1], - # bnames[1][1], bnames[2][1]] - [anm[4],anm[5],anm[7],anm[9]]+ - #[ang_names[0][0], - # ang_names[0][1], - # ang_names[0][2], - # ang_names[1][2]] - [anm[10],anm[11],anm[12],anm[15]]), - is_auto) - - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + - ' @atom:*,p*,b'+bnames[0][0]+',a'+ang_names[0][0]+',d'+anames[0]+',i* ' + - ' @atom:*,p*,b'+bnames[0][1]+',a'+ang_names[0][1]+',d'+anames[1]+',i* ' + - ' @atom:*,p*,b'+bnames[1][1]+',a'+ang_names[0][2]+',d'+anames[2]+',i* ' - ' @atom:*,p*,b'+bnames[2][1]+',a'+ang_names[1][2]+',d'+anames[3]+',i*' - '\n') - else: - dih_name_abbr[dihedral_name] = dihedral_name - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + - ' @atom:*,p*,b*,a*,d'+anames[0]+',i* ' + - ' @atom:*,p*,b*,a*,d'+anames[1]+',i* ' + - ' @atom:*,p*,b*,a*,d'+anames[2]+',i* ' - ' @atom:*,p*,b*,a*,d'+anames[3]+',i*' + - '\n') - else: - # Consider "auto" interactions and "auto" atom equivalences - dih_name_abbr[dihedral_name] = dihedral_name #(full name) - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ') - - if dihedral2style[dihedral_name] == 'class2': - - # equivalent names of atoms shared by more than one bond: - # (names ending in * mean they were unspecified for this - # dihedral interaction. By default, this is the case.) - bshared1 = 'b*' #(default. overidden below) - bshared2 = 'b*' #(default. overidden below) - abshared1 = 'ab*' #(default. overidden below) - abshared2 = 'ab*' #(default. overidden below) - - # equivalent names of atoms shared by more than one angle interaction: - # (names ending in * mean they were unspecified for this - # dihedral interaction. By default, this is the case.) - ashared1 = 'a*' #(default. overidden below) - ashared2 = 'a*' #(default. overidden below) - aac_shared1 = 'aac*' #(default. overidden below) - aae_shared1 = 'aae*' #(default. overidden below) - aac_shared2 = 'aac*' #(default. overidden below) - aae_shared2 = 'aae*' #(default. overidden below) - - if dihedral_is_auto: - d1 = d2 = d3 = d4 = 'd*' #Then, dont use regular equivalences for these atoms. - ad1 = 'ade' + anames[0] + ',adc*' #Instead use the corresponding "auto" - ad2 = 'ade*,adc*' + anames[1] #equivalence names for these atoms. - ad3 = 'ade*,adc*' + anames[1] #(There are different auto equivalence names depending upon - ad4 = 'ade' + anames[2] + ',adc*' # if the atom appears in the center (c) or end(e) of the dihedral) - else: - d1 = 'd' + anames[0] # In this case, use use (regular) equivalence names - d2 = 'd' + anames[1] # for these atoms - d3 = 'd' + anames[2] - d4 = 'd' + anames[3] - ad1 = ad2 = ad3 = ad4 = 'ade*,adc*' - - if not bond_is_auto1: - b11 = 'b' + bnames[0][0] #(bond atom equivalent name) - b12 = 'b' + bnames[0][1] #(bond atom equivalent name) - bshared1 = 'b' + bnames[0][1] #(bond atom equivalent name) - ab11 = ab12 = 'ab*' - else: - b11 = b12 = 'b*' - ab11 = 'ab' + bnames[0][0] #(auto bond atom name) - ab12 = 'ab' + bnames[0][1] #(auto bond atom name) - abshared1 = 'ab' + bnames[0][1] #(auto bond atom name) - - if not bond_is_auto2: - b21 = 'b' + bnames[1][0] #(bond atom equivalent name) - b22 = 'b' + bnames[1][1] #(bond atom equivalent name) - assert((bshared1 == 'b*') or (bshared1 == 'b' + bnames[1][0])) - bshared1 = 'b' + bnames[1][0] #(bond atom equivalent name) - assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[1][1])) - bshared2 = 'b' + bnames[1][1] #(bond atom equivalent name) - ab21 = ab22 = 'ab*' - else: - b21 = b22 = 'b*' - ab21 = 'ab' + bnames[1][0] #(auto bond atom name) - ab22 = 'ab' + bnames[1][1] #(auto bond atom name) - assert((abshared1 == 'ab*') or (abshared1 == 'ab' + bnames[1][0])) - abshared1 = 'ab' + bnames[1][0] #(auto bond atom name) - assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[1][1])) - abshared2 = 'ab' + bnames[1][1] #(auto bond atom name) - - if not bond_is_auto3: - b31 = 'b' + bnames[2][0] #(bond atom equivalent name) - b32 = 'b' + bnames[2][1] #(bond atom equivalent name) - assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[2][0])) - bshared2 = 'b' + bnames[2][0] #(bond atom equivalent name) - ab31 = ab32 = 'ab*' - else: - b31 = b32 = 'b*' - ab31 = 'ab' + bnames[2][0] #(auto bond atom name) - ab32 = 'ab' + bnames[2][1] #(auto bond atom name) - assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[2][0])) - abshared2 = 'ab' + bnames[2][0] #(auto bond atom name) - - if not angle_is_auto1: - a11 = 'a' + ang_names[0][0] #(angle atom equivalent name) - a12 = 'a' + ang_names[0][1] #(angle atom equivalent name) - a13 = 'a' + ang_names[0][2] #(angle atom equivalent name) - ashared1 = 'a' + ang_names[0][1] #(angle atom equivalent name) - ashared2 = 'a' + ang_names[0][2] #(angle atom equivalent name) - aa11 = 'aae*,aac*' - aa12 = 'aae*,aac*' - aa13 = 'aae*,aac*' - else: - a11 = a12 = a13 = 'a*' - aa11 = 'aae'+ang_names[0][0]+'aac*' #(auto angle atom name) - aa12 = 'aae*,aac'+ang_names[0][1] #(auto angle atom name) - aa13 = 'aae'+ang_names[0][2]+'aac*' #(auto angle atom name) - aac_shared1 = 'aac'+ang_names[0][1] #(auto angle atom name) - aae_shared2 = 'aae'+ang_names[0][2] #(auto angle atom name) - - if not angle_is_auto2: - a21 = 'a' + ang_names[1][0] #(angle atom equivalent name) - a22 = 'a' + ang_names[1][1] #(angle atom equivalent name) - a23 = 'a' + ang_names[1][2] #(angle atom equivalent name) - assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) - ashared1 = 'a' + ang_names[1][0] #(angle atom equivalent name) - assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) - ashared2 = 'a' + ang_names[1][1] #(angle atom equivalent name) - aa21 = 'aae*,aac*' - aa22 = 'aae*,aac*' - aa23 = 'aae*,aac*' - else: - a21 = a22 = a23 = 'a*' - aa21 = 'aae'+ang_names[1][0]+',aac*' #(auto angle atom name) - aa22 = 'aae*,aac'+ang_names[1][1] #(auto angle atom name) - aa23 = 'aae'+ang_names[1][2]+',aac*' #(auto angle atom name) - aae_shared1 = 'aae'+ang_names[1][0] #(auto angle atom name) - aac_shared2 = 'aac'+ang_names[1][1] #(auto angle atom name) - - - # print atom 1 information: - sys.stdout.write(' @atom:*,p*,'+b11+','+a11+','+d1+',i*,' + - 'ap*,aq*,'+ab11+','+aa11+',' + - ad1+',aie*,aic*') - # print atom 2 information: - sys.stdout.write(' @atom:*,p*,'+bshared1+','+ashared1+','+d2+',i*,' + - 'ap*,aq*,'+abshared1+','+aae_shared1+','+aac_shared1+',' + - ad2+',aie*,aic*') - # print atom 3 information: - sys.stdout.write(' @atom:*,p*,'+bshared2+','+ashared2+','+d3+',i*,' + - 'ap*,aq*,'+abshared2+','+aae_shared2+','+aac_shared2+',' + - ad3+',aie*,aic*') - # print atom 4 information: - sys.stdout.write(' @atom:*,p*,'+b32+','+a23+','+d4+',i*,' + - 'ap*,aq*,'+ab32+','+aa23+',' + - ad4+',aie*,aic*') - sys.stdout.write('\n') - else: - assert(dihedral_is_auto) #(so we should use "auto" equivalence names for these atoms) - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade'+anames[0]+',adc*,aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[1]+',aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[2]+',aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade'+anames[3]+',adc*,aie*,aic* ' - '\n') - - - - - assert(dih_name_abbr[dihedral_name] not in dih_name_abbr_used) - dih_name_abbr_used.add(dih_name_abbr[dihedral_name]) - - sys.stdout.write(' } # end of "Data Dihedrals By Type" section\n' - '\n') - - # Print the force-field parameters for these dihedral interactions: - sys.stdout.write('\n\n' - ' # ------- Dihedral Force Field Parameters: -------\n') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for dihedral_style in dihedral_styles: - if not (dihedral_style in dihedral_styles_selected): - continue - sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') - sys.stdout.write('\n' - ' # Syntax: \n' - ' # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for dihedral_name in dih_names_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(dihedral_name)] - #if (len(anames) == 4) and dihedral2style[dihedral_name] == 'class2': - # continue - if not (dihedral2style[dihedral_name] in - dihedral_styles_selected): - continue - - # Did the user ask us to include "auto" interactions? - #if (IsAutoInteraction(dihedral_name) and - # (not include_auto_equivalences)): - # continue - # the if statement above is covered by the following: - if dihedral_name not in dih_name_abbr: - continue - - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' ' + - dihedral2params[dihedral_name] + - " # (ver=" + dihedral2ver[dihedral_name] + - ", ref=" + dihedral2ref[dihedral_name] + ")\n") - if dihedral_name in dihedral2class2_mbt: - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' mbt ' + - dihedral2class2_mbt[dihedral_name] + - " # (ver=" + dihedral2ver_mbt[dihedral_name] + - ", ref=" + dihedral2ref_mbt[dihedral_name] + ")\n") - - assert(dihedral_name in dihedral2class2_ebt) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' ebt ' + - dihedral2class2_ebt[dihedral_name] + - " # (ver=" + dihedral2ver_ebt[dihedral_name] + - ", ref=" + dihedral2ref_ebt[dihedral_name] + ")\n") - - assert(dihedral_name in dihedral2class2_at) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' at ' + - dihedral2class2_at[dihedral_name] + - " # (ver=" + dihedral2ver_at[dihedral_name] + - ", ref=" + dihedral2ref_at[dihedral_name] + ")\n") - - assert(dihedral_name in dihedral2class2_aat) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' aat ' + - dihedral2class2_aat[dihedral_name] + - " # (ver=" + dihedral2ver_aat[dihedral_name] + - ", ref=" + dihedral2ref_aat[dihedral_name] + ")\n") - assert(dihedral_name in dihedral2class2_bb13) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' bb13 ' + - dihedral2class2_bb13[dihedral_name] + - " # (ver=" + dihedral2ver_bb13[dihedral_name] + - ", ref=" + dihedral2ref_bb13[dihedral_name] + ")\n") - sys.stdout.write(' } # end of dihedral_coeff commands\n' - '\n\n') - - - - - - ################# Print 4-body Improper Interactions ################## - - imp_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(improper2priority.items())], - key=itemgetter(1), - reverse=True)] - - imp_name_abbr = {} #optional abbreviated name for each interaction - imp_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names - - if len(imp_names_priority_high_to_low) > 0: - sys.stdout.write(" # --------------- Improper Interactions: ---------------------\n") - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (4-body) "improper" interactions: --\n' - ' # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') - sys.stdout.write('\n' - ' write_once("Data Impropers By Type') - if improper_symmetry_subgraph != '': - sys.stdout.write(' ('+improper_symmetry_subgraph+')') - sys.stdout.write('") {\n') - for improper_name in imp_names_priority_high_to_low: - if not (improper2style[improper_name] in - improper_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(improper_name)] - #if (len(anames) == 4) and improper2style[improper_name] == 'class2': - # continue - ang_names = [[a for a in map(DecodeAName, anames[4:7])], - [a for a in map(DecodeAName, anames[7:10])], - [a for a in map(DecodeAName, anames[10:13])]] - anm = [a for a in map(DecodeAName, anames)] - - improper_is_auto = IsAutoInteraction(improper_name) - if improper2style[improper_name] == 'class2': - angle_is_auto1 = IsAutoInteraction(anames[4]) - angle_is_auto2 = IsAutoInteraction(anames[7]) - angle_is_auto3 = IsAutoInteraction(anames[10]) - - if ((improper_is_auto or - angle_is_auto1 or - angle_is_auto2 or - angle_is_auto3) and - (not include_auto_equivalences)): - continue - - # Can we ignore "auto" interactions? - # (If so, life is much easier) - if not (improper_is_auto or - angle_is_auto1 or - angle_is_auto2 or - angle_is_auto3): - if improper2style[improper_name] == 'class2': - # NOTE: atom orderings here are LAMMPS implementation specific. - # http://lammps.sandia.gov/doc/improper_class2.html - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - assert(ang_names[0][1] == ang_names[1][1] == ang_names[2][1]) - assert(ang_names[0][0] == ang_names[1][0]) - assert(ang_names[1][2] == ang_names[2][2]) - assert(ang_names[2][0] == ang_names[0][2]) - - # Optional: Shorten the improper name since some of the atom's bond names are redundant: - imp_name_abbr[improper_name] = EncodeInteractionName(map(EncodeAName, anm[0:4] + - [ang_names[0][0], - ang_names[0][1], - ang_names[0][2], - ang_names[1][2]]), - #[anm[4],anm[5],anm[6], - #anm[9]], - improper_is_auto) - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + - ' @atom:*,p*,b*,a'+ang_names[0][0]+',d*,i' + anames[0] + - ' @atom:*,p*,b*,a'+ang_names[0][1]+',d*,i' + anames[1] + - ' @atom:*,p*,b*,a'+ang_names[0][2]+',d*,i' + anames[2] + - ' @atom:*,p*,b*,a'+ang_names[1][2]+',d*,i' + anames[3] + - '\n') - else: - imp_name_abbr[improper_name] = improper_name - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + - ' @atom:*,p*,b*,a*,d*,i' + anames[0] + - ' @atom:*,p*,b*,a*,d*,i' + anames[1] + - ' @atom:*,p*,b*,a*,d*,i' + anames[2] + - ' @atom:*,p*,b*,a*,d*,i' + anames[3] + - '\n') - else: - # Consider "auto" interactions and "auto" atom equivalences - imp_name_abbr[improper_name] = improper_name #(full name) - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ') - - if improper2style[improper_name] == 'class2': - - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - - # default angle atom equivalence names: - ashared1 = 'a*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) - ashared2 = 'a*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) - ashared3 = 'a*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) - ashared4 = 'a*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) - - # default auto angle atom equivalence names: - aashared1 = 'aae*,aac*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) - aashared2 = 'aae*,aac*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) - aashared3 = 'aae*,aac*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) - aashared4 = 'aae*,aac*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) - - if improper_is_auto: - i1 = i2 = i3 = i4 = 'i*' #Then, dont use regular equivalences for these atoms. - ai1 = 'aie' + anames[0] + ',aic*' #Instead use the corresponding "auto" equivalence names - ai2 = 'aie*,aic*' + anames[1] #for these atoms. (There are different auto equivalence names depending - ai3 = 'aie' + anames[2] + ',aic*' #on if the atom appears in the center (c) or end(e) - ai4 = 'aie' + anames[3] + ',aic*' - else: - i1 = 'i' + anames[0] #In this case, use use (regular) equivalence names - i2 = 'i' + anames[1] #for these atoms - i3 = 'i' + anames[2] - i4 = 'i' + anames[3] - ai1 = ai2 = ai3 = 'aie*,aic*' - - #For reference, LAMMPS-specific atom ordering: - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - if not angle_is_auto1: - ashared1 = 'a' + ang_names[0][0] - ashared2 = 'a' + ang_names[0][1] - ashared3 = 'a' + ang_names[0][2] - else: - aashared1 = 'aae' + ang_names[0][0] + ',aac*' - aashared2 = 'aae*,aac' + ang_names[0][1] - aashared3 = 'aae' + ang_names[0][2] + ',aac*' - - #For reference, LAMMPS-specific atom ordering: - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - if not angle_is_auto2: - assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) - ashared1 = 'a' + ang_names[1][0] - assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) - ashared2 = 'a' + ang_names[1][1] - ashared4 = 'a' + ang_names[1][2] - else: - assert((aashared1 == 'aae*,aac*') or (aashared1 == 'aae' + ang_names[1][0] + ',aac*')) - aashared1 = 'aae' + ang_names[1][0] + ',aac*' - assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[1][1])) - aashared2 = 'aae*,aac' + ang_names[1][1] - aashared4 = 'aae' + ang_names[1][2] + ',aac*' - - #For reference, LAMMPS-specific atom ordering: - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - if not angle_is_auto3: - assert((ashared3 == 'a*') or (ashared3 == 'a' + ang_names[2][0])) - ashared3 = 'a' + ang_names[2][0] - assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[2][1])) - ashared2 = 'a' + ang_names[2][1] - assert((ashared4 == 'a*') or (ashared4 == 'a' + ang_names[2][2])) - ashared4 = 'a' + ang_names[2][2] - else: - assert((aashared3 == 'aae*,aac*') or (aashared3 == 'aae' + ang_names[2][0] + ',aac*')) - aashared3 = 'aae' + ang_names[2][0] + ',aac*' - assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[2][1])) - aashared2 = 'aae*,aac' + ang_names[2][1] - assert((aashared4 == 'aae*,aac*') or (aashared4 == 'aae' + ang_names[2][2] + ',aac*')) - aashared4 = 'aae' + ang_names[2][2] + ',aac*' - - # print atom 1 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared1+',d*,'+i1+','+ - 'ap*,aq*,ab*,'+aashared1+',ad*,'+ai1) - # print atom 2 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared2+',d*,'+i2+','+ - 'ap*,aq*,ab*,'+aashared2+',ad*,'+ai2) - # print atom 3 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared3+',d*,'+i3+','+ - 'ap*,aq*,ab*,'+aashared3+',ad*,'+ai3) - # print atom 4 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared4+',d*,'+i4+','+ - 'ap*,aq*,ab*,'+aashared4+',ad*,'+ai4) - sys.stdout.write('\n') - else: - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[0]+',aic*' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie*,aic'+anames[1]+ - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[2]+',aic*' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[3]+',aic*' - '\n') - - assert(imp_name_abbr[improper_name] not in imp_name_abbr_used) - imp_name_abbr_used.add(imp_name_abbr[improper_name]) - - - - - sys.stdout.write(' } # end of "Data Impropers By Type" section\n' - '\n') - - # Print the force-field parameters for these improper interactions: - sys.stdout.write('\n\n' - ' # ------- Improper Force Field Parameters: -------\n') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for improper_style in improper_styles: - if not (improper_style in improper_styles_selected): - continue - sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') - sys.stdout.write('\n' - '# Syntax: \n' - ' # improper_coeff ImproperTypeName ImproperStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for improper_name in imp_names_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(improper_name)] - #if (len(anames) == 4) and improper2style[improper_name] == 'class2': - # continue - # Optional: Shorten the angle name since some of the bnames are redundant: - - is_auto = IsAutoInteraction(improper_name) - - if not (improper2style[improper_name] in - improper_styles_selected): - continue - - # Did the user ask us to include "auto" interactions? - #if (IsAutoInteraction(improper_name) and - # (not include_auto_equivalences)): - # continue - # the if statement above is covered by the following: - if improper_name not in imp_name_abbr: - continue - - sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ - improper2style[improper_name] + ' ' + - improper2params[improper_name] + - " # (ver=" + improper2ver[improper_name] + - ", ref=" + improper2ref[improper_name] + ")\n") - if improper_name in improper2class2_aa: - sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ - improper2style[improper_name] + ' aa ' + - improper2class2_aa[improper_name] + - " # (ver=" + improper2ver_aa[improper_name] + - ", ref=" + improper2ref[improper_name] + ")\n") - sys.stdout.write(' } # end of improper_coeff commands\n' - '\n\n') - - - - sys.stdout.write('\n\n\n\n' - ' # -------------------- Select LAMMPS style(s) ------------------\n' - '\n') - - - sys.stdout.write('\n' - ' # LAMMPS supports many different kinds of bonded and non-bonded\n' - ' # interactions which can be selected at run time. Eventually\n' - ' # we must inform LAMMPS which of them we will need. We specify\n' - ' # this in the "In Init" section: \n\n') - - sys.stdout.write(' write_once("In Init") {\n') - sys.stdout.write(' units real\n') - sys.stdout.write(' atom_style full\n') - - if len(bond_styles) > 0: - sys.stdout.write(' bond_style hybrid') - for bond_style in bond_styles: - if not (bond_style in bond_styles_selected): - continue - sys.stdout.write(' ' + bond_style) - sys.stdout.write('\n') - for bond_style in bond_styles: - if not (bond_style in bond_styles_selected): - continue - sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') - sys.stdout.write('\n') - - if len(angle_styles) > 0: - sys.stdout.write(' angle_style hybrid') - for angle_style in angle_styles: - if not (angle_style in angle_styles_selected): - continue - sys.stdout.write(' ' + angle_style) - sys.stdout.write('\n') - for angle_style in angle_styles: - if not (angle_style in angle_styles_selected): - continue - sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') - sys.stdout.write('\n') - - if len(dihedral_styles) > 0: - sys.stdout.write(' dihedral_style hybrid') - for dihedral_style in dihedral_styles: - if not (dihedral_style in dihedral_styles_selected): - continue - sys.stdout.write(' ' + dihedral_style) - sys.stdout.write('\n') - for dihedral_style in dihedral_styles: - if not (dihedral_style in dihedral_styles_selected): - continue - sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') - sys.stdout.write('\n') - - if len(improper_styles) > 0: - sys.stdout.write(' improper_style hybrid') - for improper_style in improper_styles: - if not (improper_style in improper_styles_selected): - continue - sys.stdout.write(' ' + improper_style) - sys.stdout.write('\n') - for improper_style in improper_styles: - if not (improper_style in improper_styles_selected): - continue - sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') - sys.stdout.write('\n') - - if len(pair_styles) > 0: - sys.stdout.write(' pair_style hybrid') - for pair_style in pair_styles: - if not (pair_style in pair_styles_selected): - continue - sys.stdout.write(' ' + pair_style + - ' ' + pair_style_args[pair_style]) - sys.stdout.write('\n') - for pair_style in pair_styles: - sys.stdout.write(' # '+pair_style2docs[pair_style]+'\n') - sys.stdout.write('\n') - - sys.stdout.write(' pair_modify mix ' + pair_mixing_style + '\n') - sys.stdout.write(' ' + special_bonds_command + '\n') - sys.stdout.write(' ' + kspace_style + '\n') - sys.stdout.write(' } #end of init parameters\n\n') - sys.stdout.write('} # ' + ffname + '\n\n') - - - sys.stdout.write("#\n" - "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") - sys.stdout.write("# " + special_bonds_command + "\n") - sys.stdout.write("# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") - - #sys.stderr.write(' done.\n') - - - if len(lines_templates) > 0: - sys.stdout.write('\n\n\n\n' - '# ---- templates from the original .frc file used for atom type selection: ---\n') - for line in lines_templates: - sys.stdout.write('# '+line) - - if len(lines_references) > 0: - sys.stdout.write('\n\n\n\n' - '# ---- references from the original .frc file: ----\n\n') - for ref_number,lines in sorted(lines_references.items()): - sys.stdout.write('# reference '+str(ref_number)+'\n') - for line in lines: - sys.stdout.write('# '+line) - sys.stdout.write('\n') - - - if len(lines_warnings) > 0: - sys.stdout.write('\n\n\n\n' - '# ---- additional warnings: ----\n') - for line in lines_warnings: - sys.stdout.write(line) - - - if filename_in != '': - file_in.close() - - - - - except InputError as err: - sys.stderr.write('\n\n' + str(err) + '\n') - sys.exit(1) - - - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py deleted file mode 100755 index c5bf317e52..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py +++ /dev/null @@ -1,746 +0,0 @@ -#! /usr/bin/env python - -""" -This standalone python script can be used to convert the force-fields -distributed with TINKER (".prm" files) into moltemplate (".lt") format. - -This script has only been tested with the OPLSAA force field (oplsaa.prm). -The full list of force-field files distributed with TINKER is available at: -http://dasher.wustl.edu/tinker/distribution/params - -Other TINKER compatible force fields may not work. (One reason for this is that -some force fields require features, such as point-dipole polarizability, which, -to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.) - -""" - - -__author__ = 'Jason Lambert and Andrew Jewett' -# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others) -__version__ = '0.3.2' -__date__ = '2018-6-15' - - -import sys -import os -from sets import Set -from operator import itemgetter - - -g_program_name = __file__.split('/')[-1] - - -doc_msg = \ - "Typical Usage:\n\n" + \ - " " + g_program_name + " -name OPLS < oplsaa.prm > oplsaa.lt\n\n" + \ - " where \"oplsaa.prm\" is a force-field file downloaded from the TINKER website,\n" + \ - " \"oplsaa.lt\" is the corresponding file converted into moltemplate (.lt) format.\n" + \ - " and \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \ - " this force-field (optional).\n" + \ - "Optional Arguments\n" + \ - " -name FORCEFIELDNAME # Give the force-field a name (recommended)\n" + \ - " -file FILE_NAME # Read force field parameters from a file\n" + \ - " -url URL # Read force field parameters from a file online\n" + \ - " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ - " -hybrid # Optional LAMMPS \"hybrid\" style compatibility\n" + \ - " -zeropad N # Optional zero-padding for bonded interactions\n" - - -def SplitQuotedString(string, - quotes='\'\"', - delimiters=' \t\r\f\n', - escape='\\', - comment_char='#'): - tokens = [] - token = '' - reading_token = True - escaped_state = False - quote_state = None - for c in string: - - if (c in comment_char) and (not escaped_state) and (quote_state == None): - tokens.append(token) - return tokens - - elif (c in delimiters) and (not escaped_state) and (quote_state == None): - if reading_token: - tokens.append(token) - token = '' - reading_token = False - - elif c in escape: - if escaped_state: - token += c - reading_token = True - escaped_state = False - else: - escaped_state = True - # and leave c (the '\' character) out of token - elif (c in quotes) and (not escaped_state): - if (quote_state != None): - if (c == quote_state): - quote_state = None - else: - quote_state = c - token += c - reading_token = True - else: - if (c == 'n') and (escaped_state == True): - c = '\n' - elif (c == 't') and (escaped_state == True): - c = '\t' - elif (c == 'r') and (escaped_state == True): - c = '\r' - elif (c == 'f') and (escaped_state == True): - c = '\f' - token += c - reading_token = True - escaped_state = False - - if len(string) > 0: - tokens.append(token) - return tokens - - -def RemoveOuterQuotes(text, quotes='\"\''): - if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): - return text[1:-1] - else: - return text - - - -def main(): - try: - sys.stderr.write(g_program_name + ", version " + - __version__ + ", " + __date__ + "\n") - if sys.version < '2.6': - raise Exception('Error: Using python ' + sys.version + '\n' + - ' Alas, your version of python is too old.\n' - ' You must upgrade to a newer version of python (2.6 or later).') - - if sys.version < '2.7': - from ordereddict import OrderedDict - else: - from collections import OrderedDict - - if sys.version > '3': - import io - else: - import cStringIO - - # defaults: - ffname = "TINKER_FORCE_FIELD" - type_subset = Set([]) - filename_in = "" - file_in = sys.stdin - pair_style_name = "lj/cut/coul/long" - pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - bond_style_name = "harmonic" - bond_style_link = "http://lammps.sandia.gov/doc/bond_harmonic.html" - angle_style_name = "harmonic" - angle_style_link = "http://lammps.sandia.gov/doc/angle_harmonic.html" - dihedral_style_name = "fourier" - dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" - improper_style_name = "harmonic" - improper_style_link = "http://lammps.sandia.gov/doc/improper_harmonic.html" - #improper_style_name = "cvff" - #improper_style_link = "http://lammps.sandia.gov/doc/improper_cvff.html" - special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5" - mixing_style = "geometric" - use_hybrid = False - contains_united_atoms = False - zeropad_ffid = 1 - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-atoms': - if i + 1 >= len(argv): - raise Exception('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' - ' which contains a space-delimited list of of a subset of atom types\n' - ' you want to use from the original force-field.\n' - ' Make sure you enclose the entire list in quotes.\n') - type_subset = Set(argv[i + 1].strip('\"\'').strip().split()) - del argv[i:i + 2] - - elif argv[i] == '-name': - if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') - ffname = argv[i + 1] - del argv[i:i + 2] - - elif argv[i] in ('-file', '-in-file'): - if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') - filename_in = argv[i + 1] - try: - file_in = open(filename_in, 'r') - except IOError: - sys.stderr.write('Error: Unable to open file\n' - ' \"' + filename_in + '\"\n' - ' for reading.\n') - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-dihedral-style': - if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by either \"opls\" or \"fourier\"\n') - dihedral_style_name = argv[i + 1] - if dihedral_style_name == "fourier": - dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" - if dihedral_style_name == "opls": - dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_opls.html" - else: - raise Exception( - 'Error: ' + argv[i] + ' ' + dihedral_style_name + ' not supported.\n') - del argv[i:i + 2] - - elif argv[i] in ('-url', '-in-url'): - import urllib2 - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' - - ' a TINKER file containing force-field information.\n') - url = argv[i + 1] - try: - request = urllib2.Request(url) - file_in = urllib2.urlopen(request) - except urllib2.URLError: - sys.stdout.write("Error: Unable to open link:\n" + url + "\n") - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-hybrid': - use_hybrid = True - del argv[i:i + 1] - - elif (argv[i] == '-zeropad' or argv[i] == '-zero-pad'): - if (i + 1 >= len(argv)) or (argv[i+1][1:] == '-'): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by a positive integer\n') - zeropad_ffid = int(argv[i+1]) - del argv[i:i + 2] - - elif argv[i] in ('-help', '--help', '-?', '--?'): - sys.stderr.write(doc_msg) - sys.exit(0) - del argv[i:i + 1] - - else: - i += 1 - - if len(argv) != 1: - raise Exception('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + - '\n\n' + doc_msg) - - #sys.stderr.write("Reading parameter file...\n") - - lines = file_in.readlines() - - atom2charge = OrderedDict() # lookup charge from atom type - atom2mass = OrderedDict() # lookup mass from atom type - atom2vdw_e = OrderedDict() # lookup Lennard-Jones "epsilon" parameter - atom2vdw_s = OrderedDict() # lookup Lennard-Jones "sigma" parameter - atom2descr = OrderedDict() - atom2ffid = OrderedDict() # lookup force-field-ID from atom type - # force-field-ID is an id number/string used to assign - # bonds, angles, dihedrals, and impropers. - - bonds_by_type = OrderedDict() # lookup bond parameters by force-field-ID - angles_by_type = OrderedDict() # lookup angle parameters by force-field-ID - dihedrals_by_type = OrderedDict() # lookup dihedral parameters by force-field-ID - impropers_by_type = OrderedDict() # lookup improper parameters by force-field-ID - lines_ureybrad = [] - lines_biotype = [] - - for iline in range(0, len(lines)): - line = lines[iline] - tokens = SplitQuotedString(line.strip(), - comment_char='#') - - if (len(tokens) > 1) and (tokens[0] == 'atom'): - tokens = map(RemoveOuterQuotes, - SplitQuotedString(line.strip(), - comment_char='')) - if (len(tokens) > 6): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - atom2ffid[tokens[1]] = tokens[2] - #atom2mass[tokens[1]] = float(tokens[6]) - # Some atoms in oplsaa.prm have zero mass. Unfortunately this - # causes LAMMPS to crash, even if these atoms are never used, - # so I give the mass a non-zero value instead. - atom2mass[tokens[1]] = max(float(tokens[6]), 1e-30) - atom2descr[tokens[1]] = tokens[4] - if tokens[4].find('(UA)') != -1: - contains_united_atoms = True - else: - raise Exception('Error: Invalid atom line:\n' + line) - elif (len(tokens) > 2) and (tokens[0] == 'charge'): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - atom2charge[tokens[1]] = float(tokens[2]) - elif (len(tokens) > 3) and (tokens[0] == 'vdw'): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - atom2vdw_e[tokens[1]] = float(tokens[3]) # "epsilon" - atom2vdw_s[tokens[1]] = float(tokens[2]) # "sigma" - elif (len(tokens) > 4) and (tokens[0] == 'bond'): - k = float(tokens[3]) - r0 = float(tokens[4]) - bonds_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0')] = (k, r0) - elif (len(tokens) > 5) and (tokens[0] == 'angle'): - k = float(tokens[4]) - angle0 = float(tokens[5]) - angles_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0')] = (k, angle0) - elif (len(tokens) > 11) and (tokens[0] == 'torsion'): - if dihedral_style_name == 'fourier': - # http://lammps.sandia.gov/doc/dihedral_fourier.html - m = (len(tokens) - 5) / 3 - K = [0.0 for i in range(0, m)] - n = [0.0 for i in range(0, m)] - d = [0.0 for i in range(0, m)] - for i in range(0, m): - K[i] = float(tokens[5 + 3 * i]) - d[i] = float(tokens[5 + 3 * i + 1]) - n[i] = float(tokens[5 + 3 * i + 2]) - dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0'), - tokens[4].rjust(zeropad_ffid,'0')] = (K, n, d) - elif dihedral_style_name == 'opls': - # http://lammps.sandia.gov/doc/dihedral_opls.html - K1 = float(tokens[5]) - K2 = float(tokens[8]) - K3 = float(tokens[11]) - K4 = 0.0 - if len(tokens) > 14: - K4 = float(tokens[14]) - if ((float(tokens[6]) != 0.0) or (float(tokens[7]) != 1.0) or - (float(tokens[9]) not in (180.0, -180.0)) or (float(tokens[10]) != 2.0) or - (float(tokens[12]) != 0.0) or (float(tokens[13]) != 3.0) or - ((K4 != 0.0) and - ((len(tokens) <= 16) or - (float(tokens[15]) not in (180.0, -180.0)) or - (float(tokens[16]) != 4.0)))): - raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" + - " (See line number " + str(iline + 1) + " of parameter file.)\n") - dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0'), - tokens[4].rjust(zeropad_ffid,'0')] = (K1, K2, K3, K4) - else: - assert(False) - - elif (len(tokens) > 7) and (tokens[0] == 'imptors'): - k = float(tokens[5]) - angle0 = float(tokens[6]) - multiplicity = float(tokens[7]) - impropers_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0'), - tokens[4].rjust(zeropad_ffid,'0')] = (k / multiplicity, angle0) - elif ((len(tokens) > 0) and (tokens[0] == 'biotype')): - # I'm not sure what to do with these, so I'll store them for now and - # append them as comments to the .lt file generated by the program. - lines_biotype.append(line.rstrip()) - elif ((len(tokens) > 0) and (tokens[0] == 'ureybrad')): - # I'm not sure what to do with these, so I'll store them for now and - # append them as comments to the .lt file generated by the program. - lines_ureybrad.append(line.rstrip()) - elif ((len(tokens) > 1) and (tokens[0] == 'radiusrule')): - if tokens[1] == 'GEOMETRIC': - mixing_style = 'geometric' - elif tokens[1] == 'ARITHMETIC': - mixing_style = 'arithmetic' - else: - raise Exception("Error: Unrecognized mixing style: " + tokens[1] + ", found here:\n" + - line) - elif ((len(tokens) > 1) and (tokens[0] == 'epsilonrule')): - if tokens[1] != 'GEOMETRIC': - raise Exception("Error: As of 2016-9-21, LAMMPS only supports GEOMETRIC mixing of energies\n" + - " This force field simply cannot be used with LAMMPS in a general way.\n" + - " One way around this is to manually change the \"epsilonrule\" back to\n" + - " GEOMETRIC, and limit the number of atom types considered by this\n" + - " program by using the -atoms \"LIST OF ATOMS\" argument,\n" + - " to only include the atoms you care about, and then explicitly\n" + - " define pair_coeffs for all possible pairs of these atom types.\n" + - " If this is a popular force-field, then lobby the LAMMPS developers\n" + - " to consider alternate mixing rules.\n\n" + - "The offending line from the file is line number " + str(iline) + ":\n" + - line + "\n") - - # Zero-pad the atom2ffid values so that they have the same number - # of digits. This is usually not necessary, but it can be helpful - # to remove uncertainty about the meaning of '4*' which could - # pattern match with '4', '4L', '47', '47L'... If you replace '4' - # with '04', '04*' becomes distinguishable from '47*'. - # This can be useful if you want to augment the force field later, - # (for example, adding additional atoms to the LOPLSAA variant of OPLSAA) - - for k in atom2ffid.keys(): - atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid, '0') - - # Horrible hack: for LOPLSAA, uncomment the next 3 lines: - #ki = atom2ffid[k].find('L') - #if ki!=-1: - # atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid + len(atom2ffid[k]) - ki, '0') - - - #sys.stderr.write(" done.\n") - #sys.stderr.write("Converting to moltemplate format...\n") - - - system_is_charged = False - for atom_type in atom2charge: - if atom2charge[atom_type] != 0.0: - system_is_charged = True - - if system_is_charged: - pair_style_name = "lj/cut/coul/long" - pair_style_params = "10.0 10.0" - kspace_style = " kspace_style pppm 0.0001\n" - pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - else: - pair_style_name = "lj/cut" - pair_style_params = "10.0" - kspace_style = "" - pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - - pair_style_command = " pair_style " + ("hybrid " if use_hybrid else "") + \ - pair_style_name + " " + pair_style_params + "\n" - - sys.stdout.write("# This file was generated automatically using:\n") - sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") - if contains_united_atoms: - sys.stdout.write("#\n" - "# WARNING: Many of these atoms are probably UNITED-ATOM (UA) atoms.\n" - "# The hydrogen atoms have been absorbed into the heavy atoms, and the\n" - "# force-field modified accordingly. Do not mix with ordinary atoms.\n") - sys.stdout.write("#\n" - "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") - sys.stdout.write("# " + special_bonds_command + "\n") - sys.stdout.write( - "# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") - if len(lines_ureybrad) > 0: - sys.stdout.write("#\n" - "# WARNING: All Urey-Bradley interactions have been IGNORED including:\n") - sys.stdout.write("# ffid1 ffid2 ffid3 K r0\n# ") - sys.stdout.write("\n# ".join(lines_ureybrad)) - sys.stdout.write("\n\n") - sys.stdout.write("\n\n") - sys.stdout.write(ffname + " {\n\n") - - sys.stdout.write(" # Below we will use lammps \"set\" command to assign atom charges\n" - " # by atom type. http://lammps.sandia.gov/doc/set.html\n\n") - - sys.stdout.write(" write_once(\"In Charges\") {\n") - for atype in atom2mass: - assert(atype in atom2descr) - sys.stdout.write(" set type @atom:" + atype + " charge " + str(atom2charge[atype]) + - " # \"" + atom2descr[atype] + "\"\n") - sys.stdout.write(" } #(end of atom partial charges)\n\n\n") - - - sys.stdout.write(" write_once(\"Data Masses\") {\n") - for atype in atom2mass: - sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype]) + "\n") - sys.stdout.write(" } #(end of atom masses)\n\n\n") - - - sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" - " # Each type of atom has a separate ID used for looking up bond parameters\n" - " # and a separate ID for looking up 3-body angle interaction parameters\n" - " # and a separate ID for looking up 4-body dihedral interaction parameters\n" - " # and a separate ID for looking up 4-body improper interaction parameters\n" - #" # (This is because there are several different types of sp3 carbon atoms\n" - #" # which have the same torsional properties when within an alkane molecule,\n" - #" # for example. If they share the same dihedral-ID, then this frees us\n" - #" # from being forced define separate dihedral interaction parameters\n" - #" # for all of them.)\n" - " # The complete @atom type name includes ALL of these ID numbers. There's\n" - " # no need to force the end-user to type the complete name of each atom.\n" - " # The \"replace\" command used below informs moltemplate that the short\n" - " # @atom names we have been using abovee are equivalent to the complete\n" - " # @atom names used below:\n\n") - - for atype in atom2ffid: - ffid = atype + "_ffid" + atom2ffid[atype] - sys.stdout.write(" replace{ @atom:" + atype + - " @atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " }\n") - sys.stdout.write("\n\n\n\n") - - - sys.stdout.write(" # --------------- Non-Bonded interactions: ---------------------\n" - " # " + pair_style_link + "\n" - " # Syntax:\n" - " # pair_coeff AtomType1 AtomType2 " + - ("PairStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for atype in atom2vdw_e: - assert(atype in atom2vdw_s) - if not (atype in atom2ffid): - continue - - sys.stdout.write(" pair_coeff " + - "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[ - atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " - "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " + - (pair_style_name if use_hybrid else "") + - " " + str(atom2vdw_e[atype]) + - " " + str(atom2vdw_s[atype]) + "\n") - sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") - - - sys.stdout.write(" # ------- Bonded Interactions: -------\n" - " # " + bond_style_link + "\n" - " # Syntax: \n" - " # bond_coeff BondTypeName " + - ("BondStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for btype in bonds_by_type: - ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" - (k, r0) = bonds_by_type[btype] - sys.stdout.write(" bond_coeff @bond:" + ffid1 + "_" + ffid2 + " " + - (bond_style_name if use_hybrid else "") + - " " + str(k) + " " + str(r0) + "\n") - sys.stdout.write(" } #(end of bond_coeffs)\n\n") - - sys.stdout.write(" # Rules for assigning bond types by atom type:\n" - " # BondTypeName AtomType1 AtomType2\n" - " # (* = wildcard)\n\n") - - sys.stdout.write(" write_once(\"Data Bonds By Type\") {\n") - for btype in bonds_by_type: - ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @bond:" + ffid1 + "_" + ffid2) - ffid1 = "@atom:*_b" + btype[0] + \ - "*_a*_d*_i*" if btype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b" + btype[1] + \ - "*_a*_d*_i*" if btype[1] != ("0"*zeropad_ffid) else "@atom:*" - sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n") - sys.stdout.write(" } #(end of bonds by type)\n\n\n\n\n") - - - sys.stdout.write(" # ------- Angle Interactions: -------\n" - " # " + angle_style_link + "\n" - " # Syntax: \n" - " # angle_coeff AngleTypeName "+ - ("AngleStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for atype in angles_by_type: - ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" - (k, angle0) = angles_by_type[atype] - sys.stdout.write(" angle_coeff @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3 + " " + - (angle_style_name if use_hybrid else "") + - " " + str(k) + " " + str(angle0) + "\n") - sys.stdout.write(" } #(end of angle_coeffs)\n\n") - - - sys.stdout.write(" # Rules for creating angle interactions according to atom type:\n" - " # AngleTypeName AtomType1 AtomType2 AtomType3\n" - " # (* = wildcard)\n\n") - - sys.stdout.write(" write_once(\"Data Angles By Type\") {\n") - for atype in angles_by_type: - ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3) - ffid1 = "@atom:*_b*_a" + atype[0] + \ - "*_d*_i*" if atype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b*_a" + atype[1] + \ - "*_d*_i*" if atype[1] != ("0"*zeropad_ffid) else "@atom:*" - ffid3 = "@atom:*_b*_a" + atype[2] + \ - "*_d*_i*" if atype[2] != ("0"*zeropad_ffid) else "@atom:*" - sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n") - sys.stdout.write(" } #(end of angles by type)\n\n\n\n\n") - - - sys.stdout.write(" # ----------- Dihedral Interactions: ------------\n" - " # " + dihedral_style_link + "\n" - " # Syntax:\n" - " # dihedral_coeff DihedralTypeName " + - ("DihedralStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for dtype in dihedrals_by_type: - ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" dihedral_coeff @dihedral:" + - ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + - (dihedral_style_name if use_hybrid else "") + - " ") - if dihedral_style_name == 'fourier': - # http://lammps.sandia.gov/doc/dihedral_fourier.html - (K, n, d) = dihedrals_by_type[dtype] - m = len(K) - assert((m == len(n)) and (m == len(d))) - sys.stdout.write(str(m)) - for i in range(0, m): - sys.stdout.write(" " + str(K[i]) + - " " + str(n[i]) + " " + str(d[i])) - sys.stdout.write("\n") - elif dihedral_style_name == 'opls': - # http://lammps.sandia.gov/doc/dihedral_opls.html - (K1, K2, K3, K4) = dihedrals_by_type[dtype] - sys.stdout.write(str(K1) + " " + str(K2) + " " + - str(K3) + " " + str(K4) + "\n") - else: - assert(False) - sys.stdout.write(" } #(end of dihedral_coeffs)\n\n") - - - sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n" - " # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" - " # (* = wildcard)\n\n") - - sys.stdout.write(" write_once(\"Data Dihedrals By Type\") {\n") - for dtype in dihedrals_by_type: - ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @dihedral:" + - ffid1 + "_" + ffid2 + "_" + - ffid3 + "_" + ffid4) - ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \ - "*_i*" if dtype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \ - "*_i*" if dtype[1] != ("0"*zeropad_ffid) else "@atom:*" - ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \ - "*_i*" if dtype[2] != ("0"*zeropad_ffid) else "@atom:*" - ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \ - "*_i*" if dtype[3] != ("0"*zeropad_ffid) else "@atom:*" - - sys.stdout.write(" " + ffid1 + " " + ffid2 + - " " + ffid3 + " " + ffid4 + "\n") - sys.stdout.write(" } #(end of dihedrals by type)\n\n\n\n\n") - - - sys.stdout.write(" # ---------- Improper Interactions: ----------\n" - " # " + improper_style_link + "\n" - " # Syntax:\n" - " # improper_coeff ImproperTypeName " + - ("ImproperStyleName " if use_hybrid else "") + - "parameters\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for itype in impropers_by_type: - ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" - (k, angle0) = impropers_by_type[itype] - sys.stdout.write(" improper_coeff @improper:" + - ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + - (improper_style_name if use_hybrid else "") + - " " + str(k) + " " + str(angle0) + "\n") - sys.stdout.write(" } #(end of improper_coeffs)\n\n") - - - sys.stdout.write(" # Rules for creating improper interactions according to atom type:\n" - " # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" - " # (* = wildcard)\n") - - sys.stdout.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") - for itype in impropers_by_type: - ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @improper:" + - ffid1 + "_" + ffid2 + "_" + - ffid3 + "_" + ffid4) - ffid1 = "@atom:*_b*_a*_d*_i" + itype[0]+"*" if itype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b*_a*_d*_i" + itype[1]+"*" if itype[1] != ("0"*zeropad_ffid) else "@atom:*" - ffid3 = "@atom:*_b*_a*_d*_i" + itype[2]+"*" if itype[2] != ("0"*zeropad_ffid) else "@atom:*" - ffid4 = "@atom:*_b*_a*_d*_i" + itype[3]+"*" if itype[3] != ("0"*zeropad_ffid) else "@atom:*" - sys.stdout.write(" " + ffid1 + " " + ffid2 + - " " + ffid3 + " " + ffid4 + "\n") - sys.stdout.write(" } #(end of impropers by type)\n\n\n\n\n") - - sys.stdout.write(" # -------- (descriptive comment) --------\n") - sys.stdout.write(" # ---- biologically relevant atom types: ----\n # ") - sys.stdout.write("\n # ".join(lines_biotype)) - sys.stdout.write("\n # ---------- (end of comment) ----------\n") - sys.stdout.write("\n\n\n\n") - - - sys.stdout.write(" # LAMMPS supports many different kinds of bonded and non-bonded\n" - " # interactions which can be selected at run time. Eventually\n" - " # we must inform LAMMPS which of them we will need. We specify\n" - " # this in the \"In Init\" section: \n\n") - - sys.stdout.write(" write_once(\"In Init\") {\n") - sys.stdout.write(" units real\n") - sys.stdout.write(" atom_style full\n") - sys.stdout.write(" bond_style " + - ("hybrid " if use_hybrid else "") + - bond_style_name + "\n") - sys.stdout.write(" angle_style " + - ("hybrid " if use_hybrid else "") + - angle_style_name + "\n") - sys.stdout.write(" dihedral_style " + - ("hybrid " if use_hybrid else "") + - dihedral_style_name + "\n") - sys.stdout.write(" improper_style " + - ("hybrid " if use_hybrid else "") + - improper_style_name + "\n") - sys.stdout.write(pair_style_command) - sys.stdout.write(" pair_modify mix " + mixing_style + "\n") - sys.stdout.write(" " + special_bonds_command + "\n") - sys.stdout.write(kspace_style) - sys.stdout.write(" } #end of init parameters\n\n") - - sys.stdout.write(" # Note: We use \"hybrid\" styles in case the user later wishes to\n" - " # combine the molecules built using this force-field with other\n" - " # molecules that use other styles. (This is not necessarily\n" - " # a good idea, but LAMMPS and moltemplate both allow it.)\n" - " # For more information:\n" - " # http://lammps.sandia.gov/doc/pair_hybrid.html\n" - " # http://lammps.sandia.gov/doc/bond_hybrid.html\n" - " # http://lammps.sandia.gov/doc/angle_hybrid.html\n" - " # http://lammps.sandia.gov/doc/dihedral_hybrid.html\n" - " # http://lammps.sandia.gov/doc/improper_hybrid.html\n\n\n") - - sys.stdout.write("} # " + ffname + "\n\n") - - - #sys.stderr.write(" done.\n") - - if filename_in != "": - file_in.close() - - - - - except Exception as err: - sys.stderr.write('\n\n' + str(err) + '\n') - sys.exit(1) - - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt deleted file mode 100644 index 949a81b1e7..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt +++ /dev/null @@ -1,43 +0,0 @@ -# CDlipid is a lipid model from: -# "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 -# (Author: David Stelter, BU) - -CDlipid { - # 3-bead model of COOKE, KREMER, DESERNO - write_once("In Init") { - units lj - atom_style full - - bond_style hybrid harmonic fene - pair_style hybrid table linear 600 - pair_modify shift yes - special_bonds lj 0.0 1.0 1.0 - - neigh_modify every 1 delay 1 - neighbor 0.3 bin - } - write_once("In Settings") { - pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD - pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL - # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) - pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 - bond_coeff @bond:har harmonic 10.0 4.0 - bond_coeff @bond:fene fene 30.0 1.5 0.0 0.0 - } - write("Data Atoms") { - $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.20 - $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.10 - $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.00 - } - write("Data Bonds") { - $bond:b1 @bond:fene $atom:1 $atom:2 - $bond:b2 @bond:fene $atom:2 $atom:3 - $bond:b3 @bond:har $atom:1 $atom:3 - } - write_once("Data Masses") { - @atom:H 1.0 ## Head Bead - @atom:T 1.0 ## Tail Bead - } -} # CDlipid - diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README deleted file mode 100644 index 6713725d0b..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README +++ /dev/null @@ -1,16 +0,0 @@ ----Cooke Deserno coarse-grained bilayer model--- - -This folder contains an lt file for a Cooke-type 3-bead lipid, as described in: - -"Tunable generic model for fluid bilayer membranes" - Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - -Due to the form of the forcefield, this requires a 'tabulated potential' style in lammps. This is easily generated using the included python script. Usage as follows: - - gen_potential-cooke.py w_c - -where w_c is an optional parameter as described in the original paper (10.1103/PhysRevE.72.011506) with default value of 1.6 - -This creates the 'tabulated_potential' file which is needed by lammps during the simulation. - ---- diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py deleted file mode 100755 index 7240296584..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/bin/python2.7 - -import os,sys -from fractions import Fraction -from numpy import * - -### PARAMETERS ### -sigma = 1.00 -epsilon = 1.00 - -b_hh = 0.95 * sigma -b_ht = 0.95 * sigma -b_tt = 1.00 * sigma - -r_init = 0.000001 -r_max = sigma * 3. -r_space = 0.01 -################## - -### INPUTS ### -if len(sys.argv) == 2: - w_cut = float(sys.argv[1]) -else: - w_cut = 1.6 -# 1.6 seems to be 'good' for vesicles, bilayers 1.4 -############## - -def WCA_energy(b, r): -# Calculate WCA energy - E_pot = 0 - val1 = math.pow((b / r), 12) - val2 = -math.pow((b / r), 6) - E_pot = 4 * epsilon * (val1 + val2 + 0.25) - return E_pot - -def WCA_forces(b, r): -# Calculate WCA forces - Force = 0 - val1 = 24 * math.pow(b, 6) / math.pow(r, 7) - val2 = -48 * math.pow(b, 12) / math.pow(r, 13) - Force = -(val1 + val2) - return Force - -def Tail_energy(b, r, r_cut): -# Calculate extra Tail energy - E_pot = 0 - if (r < r_cut): - E_pot = -1 * epsilon - else: - val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) - E_pot = -1 * epsilon * math.pow(val1, 2) - return E_pot - -def Tail_forces(b, r, r_cut): - Force = 0 - if (r < r_cut): - Force = 0; - else: - val1 = math.sin((math.pi * (r - r_cut)) / w_cut) - Force = -math.pi * val1 / (2 * w_cut) - return Force - - -############## -ofile = open('tabulated_potential.dat', 'w') -tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) - -# Setup up formatting & distances in all arrays -for i in range(int(r_max / r_space)+1): - tot_potential_hh[:,0][i] = i+1 - tot_potential_ht[:,0][i] = i+1 - tot_potential_tt[:,0][i] = i+1 -for i in range(1, int(r_max / r_space)+1): - tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space - tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space - tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space -tot_potential_hh[:,1][0] = r_init -tot_potential_ht[:,1][0] = r_init -tot_potential_tt[:,1][0] = r_init - - - -ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) -num = len(tot_potential_hh[:,0]) - -### Calcaulte first potential, H-H -ofile.write("HEAD_HEAD\n") -r_cut = 2**Fraction('1/6') * b_hh -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) - tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) -ofile.write("\n") - - - -### Calcaulte second potential, H-T -ofile.write("HEAD_TAIL\n") -r_cut = 2**Fraction('1/6') * b_ht -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) - tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) -ofile.write("\n") - - - -### Calcaulte third potential, T-T -# Also include extra tail-tail attraction term -ofile.write("TAIL_TAIL\n") -r_cut = 2**Fraction('1/6') * b_tt -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) - tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) - -max2 = int( (r_cut + w_cut) / r_space) -for i in range(1, max2+1): - tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) - tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) -ofile.write("\n") - - -sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 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1.680000 -0.781375 -0.721368 -170 1.690000 -0.774119 -0.729829 -171 1.700000 -0.766779 -0.738068 -172 1.710000 -0.759358 -0.746081 -173 1.720000 -0.751858 -0.753868 -174 1.730000 -0.744282 -0.761425 -175 1.740000 -0.736631 -0.768750 -176 1.750000 -0.728908 -0.775840 -177 1.760000 -0.721115 -0.782695 -178 1.770000 -0.713254 -0.789311 -179 1.780000 -0.705329 -0.795686 -180 1.790000 -0.697341 -0.801819 -181 1.800000 -0.689294 -0.807708 -182 1.810000 -0.681188 -0.813351 -183 1.820000 -0.673027 -0.818746 -184 1.830000 -0.664814 -0.823892 -185 1.840000 -0.656550 -0.828787 -186 1.850000 -0.648239 -0.833429 -187 1.860000 -0.639883 -0.837818 -188 1.870000 -0.631484 -0.841951 -189 1.880000 -0.623045 -0.845828 -190 1.890000 -0.614568 -0.849447 -191 1.900000 -0.606056 -0.852807 -192 1.910000 -0.597513 -0.855908 -193 1.920000 -0.588939 -0.858748 -194 1.930000 -0.580339 -0.861326 -195 1.940000 -0.571714 -0.863642 -196 1.950000 -0.563067 -0.865695 -197 1.960000 -0.554401 -0.867484 -198 1.970000 -0.545718 -0.869009 -199 1.980000 -0.537021 -0.870269 -200 1.990000 -0.528313 -0.871264 -201 2.000000 -0.519597 -0.871994 -202 2.010000 -0.510874 -0.872458 -203 2.020000 -0.502149 -0.872657 -204 2.030000 -0.493422 -0.872589 -205 2.040000 -0.484698 -0.872256 -206 2.050000 -0.475978 -0.871657 -207 2.060000 -0.467265 -0.870792 -208 2.070000 -0.458563 -0.869663 -209 2.080000 -0.449873 -0.868268 -210 2.090000 -0.441198 -0.866609 -211 2.100000 -0.432542 -0.864686 -212 2.110000 -0.423906 -0.862499 -213 2.120000 -0.415293 -0.860050 -214 2.130000 -0.406705 -0.857339 -215 2.140000 -0.398147 -0.854367 -216 2.150000 -0.389619 -0.851134 -217 2.160000 -0.381125 -0.847642 -218 2.170000 -0.372667 -0.843892 -219 2.180000 -0.364248 -0.839885 -220 2.190000 -0.355870 -0.835622 -221 2.200000 -0.347536 -0.831105 -222 2.210000 -0.339249 -0.826334 -223 2.220000 -0.331010 -0.821311 -224 2.230000 -0.322824 -0.816039 -225 2.240000 -0.314691 -0.810518 -226 2.250000 -0.306614 -0.804750 -227 2.260000 -0.298596 -0.798737 -228 2.270000 -0.290640 -0.792480 -229 2.280000 -0.282748 -0.785982 -230 2.290000 -0.274921 -0.779245 -231 2.300000 -0.267163 -0.772270 -232 2.310000 -0.259477 -0.765061 -233 2.320000 -0.251863 -0.757618 -234 2.330000 -0.244325 -0.749944 -235 2.340000 -0.236865 -0.742042 -236 2.350000 -0.229485 -0.733914 -237 2.360000 -0.222187 -0.725562 -238 2.370000 -0.214974 -0.716989 -239 2.380000 -0.207848 -0.708198 -240 2.390000 -0.200811 -0.699191 -241 2.400000 -0.193865 -0.689971 -242 2.410000 -0.187012 -0.680541 -243 2.420000 -0.180255 -0.670904 -244 2.430000 -0.173595 -0.661062 -245 2.440000 -0.167034 -0.651019 -246 2.450000 -0.160575 -0.640778 -247 2.460000 -0.154220 -0.630342 -248 2.470000 -0.147969 -0.619713 -249 2.480000 -0.141826 -0.608896 -250 2.490000 -0.135792 -0.597893 -251 2.500000 -0.129869 -0.586708 -252 2.510000 -0.124058 -0.575344 -253 2.520000 -0.118362 -0.563805 -254 2.530000 -0.112783 -0.552095 -255 2.540000 -0.107321 -0.540216 -256 2.550000 -0.101979 -0.528173 -257 2.560000 -0.096758 -0.515968 -258 2.570000 -0.091660 -0.503607 -259 2.580000 -0.086686 -0.491092 -260 2.590000 -0.081839 -0.478428 -261 2.600000 -0.077118 -0.465618 -262 2.610000 -0.072527 -0.452666 -263 2.620000 -0.068066 -0.439576 -264 2.630000 -0.063736 -0.426352 -265 2.640000 -0.059539 -0.412998 -266 2.650000 -0.055476 -0.399519 -267 2.660000 -0.051549 -0.385918 -268 2.670000 -0.047758 -0.372199 -269 2.680000 -0.044105 -0.358367 -270 2.690000 -0.040591 -0.344426 -271 2.700000 -0.037217 -0.330380 -272 2.710000 -0.033984 -0.316233 -273 2.720000 -0.030893 -0.301990 -274 2.730000 -0.027945 -0.287655 -275 2.740000 -0.025140 -0.273232 -276 2.750000 -0.022480 -0.258726 -277 2.760000 -0.019966 -0.244141 -278 2.770000 -0.017598 -0.229482 -279 2.780000 -0.015376 -0.214753 -280 2.790000 -0.013303 -0.199959 -281 2.800000 -0.011377 -0.185103 -282 2.810000 -0.009601 -0.170192 -283 2.820000 -0.007974 -0.155228 -284 2.830000 -0.006496 -0.140217 -285 2.840000 -0.005170 -0.125164 -286 2.850000 -0.003993 -0.110072 -287 2.860000 -0.002968 -0.094947 -288 2.870000 -0.002095 -0.079793 -289 2.880000 -0.001372 -0.064614 -290 2.890000 -0.000802 -0.049416 -291 2.900000 -0.000384 -0.034203 -292 2.910000 -0.000118 -0.018979 -293 2.920000 -0.000005 -0.003750 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/moltemplate/force_fields/gaff.lt b/tools/moltemplate/moltemplate/force_fields/gaff.lt deleted file mode 100644 index d9e367e8ce..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/gaff.lt +++ /dev/null @@ -1,11788 +0,0 @@ -# This is the 1.7 version of GAFF (from AmberTools15), downloaded 2015-8-17. -# NOTE: Corrections were made to the amberparm2lt.sh converter on 2014-5-19, so -# this version of gaff.lt differs from earlier versions using the same source -#################################################################### -# To use this, LAMMPS currently must be compiled with the USER-MISC package. -# (Type "make yes-user-misc" into the shell before compiling LAMMPS.) -#################################################################### -# This moltemplate (LT) file was generated automatically using -# amber/amberparm2lt.sh gaff.dat GAFF > gaff.lt -#################################################################### -# Background information and usage explanation: -# This file contanis a list of atom types and rules for generating bonded -# interactions between these atoms (hopefully) according to AMBER conventions. -# By using the atom types shown below in your own molecules, bonds and angular -# interactions will be automatically generated. -# AMBER (GAFF) force-field parameters will also be assigned to each angle -# interaction (according to these atom types). -# One way to apply the GAFF force field to a particular type of molecule, is -# to use the "inherits" keyword when you define that molecule. For example: -# -# import("gaff.lt") -# MoleculeType inherits GAFF { -# write_once("Data Atoms") { -# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285 -# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382 -# : : : -# } -# } -# -#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) -#################################################################### -# Moltemplate can not assign atom charge. You must assign atomic -# charges yourself. (Moltemplate is only a simple text manipulation tool. -# You can do this afterwards using commands like "set atom 70 charge -0.212" -# For details, see http://lammps.sandia.gov/doc/set.html) -#################################################################### - - - - -GAFF { - - # ---------------------------------------------------------------------- - # The basic atom nomenclature and conventions are explained here: - # http://ambermd.org/antechamber/gaff.pdf - # For reference, the original gaff.dat file and format documentation are here: - # http://ambermd.org/AmberTools-get.html - # http://ambermd.org/formats.html#parm.dat - # ---------------------------------------------------------------------- - - write_once("Data Masses") { - @atom:c 12.01 # Sp2 C carbonyl group - @atom:c1 12.01 # Sp C - @atom:c2 12.01 # Sp2 C - @atom:c3 12.01 # Sp3 C - @atom:ca 12.01 # Sp2 C in pure aromatic systems - @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys. - @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp - @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems - @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc - @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems - @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce - @atom:cg 12.01 # Inner Sp carbons in conjugated systems - @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg - @atom:cx 12.01 # Sp3 carbons in triangle systems - @atom:cy 12.01 # Sp3 carbons in square systems - @atom:cu 12.01 # Sp2 carbons in triangle systems - @atom:cv 12.01 # Sp2 carbons in square systems - @atom:cz 12.01 # Sp2 carbon in guanidine group - @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group - @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group - @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group - @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group - @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group - @atom:ha 1.008 # H bonded to aromatic carbon - @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group - @atom:hn 1.008 # H bonded to nitrogen atoms - @atom:ho 1.008 # Hydroxyl group - @atom:hp 1.008 # H bonded to phosphate - @atom:hs 1.008 # Hydrogen bonded to sulphur - @atom:hw 1.008 # Hydrogen in water - @atom:hx 1.008 # H bonded to C next to positively charged group - @atom:f 19.00 # Fluorine - @atom:cl 35.45 # Chlorine - @atom:br 79.90 # Bromine - @atom:i 126.9 # Iodine - @atom:n 14.01 # Sp2 nitrogen in amide groups - @atom:n1 14.01 # Sp N - @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms - @atom:n3 14.01 # Sp3 N with three connected atoms - @atom:n4 14.01 # Sp3 N with four connected atoms - @atom:na 14.01 # Sp2 N with three connected atoms - @atom:nb 14.01 # Sp2 N in pure aromatic systems - @atom:nc 14.01 # Sp2 N in non-pure aromatic systems - @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc - @atom:ne 14.01 # Inner Sp2 N in conjugated systems - @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne - @atom:nh 14.01 # Amine N connected one or more aromatic rings - @atom:no 14.01 # Nitro N - @atom:o 16.00 # Oxygen with one connected atom - @atom:oh 16.00 # Oxygen in hydroxyl group - @atom:os 16.00 # Ether and ester oxygen - @atom:ow 16.00 # Oxygen in water - @atom:p2 30.97 # Phosphate with two connected atoms - @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3 - @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2 - @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3 - @atom:pb 30.97 # Sp2 P in pure aromatic systems - @atom:pc 30.97 # Sp2 P in non-pure aromatic systems - @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc - @atom:pe 30.97 # Inner Sp2 P in conjugated systems - @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe - @atom:px 30.97 # Special p4 in conjugated systems - @atom:py 30.97 # Special p5 in conjugated systems - @atom:s 32.06 # S with one connected atom - @atom:s2 32.06 # S with two connected atom, involved at least one double bond - @atom:s4 32.06 # S with three connected atoms - @atom:s6 32.06 # S with four connected atoms - @atom:sh 32.06 # Sp3 S connected with hydrogen - @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether - @atom:sx 32.06 # Special s4 in conjugated systems - @atom:sy 32.06 # Special s6 in conjugated systems - } # (end of masses) - - write_once("In Settings") { - pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 2.47135304412 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 2.29317330049 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 2.11499355687 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 2.51055258772 # Spellmeyer, one electrowithdr. neighbor - pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 2.42146271591 # Spellmeyer, two electrowithdr. neighbor - pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 2.59964245953 # Spellmeyer - pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 2.64953278775 # OPLS - pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 1.06907846177 # !Ferguson base pair geom. - pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 1.06907846177 # same to hs (be careful !) - pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 1.06907846177 # W. Cornell CH3SH --> CH3OH FEP - pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.95997717991 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 2.95992190115 # OPLS - pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 3.06647338784 # OPLS - pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 3.00001234347 # OPLS ether - pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 3.15075240658 # TIP3P water model - pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 3.39966950842 # cp C DLM 11/2007 well depth from OPLS replacing 0.0860 - pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 3.39966950842 # sp2 atom in the middle of C=CD-CD=C - pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 3.39966950842 # OPLS - pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 3.39966950842 # DLM 12/2007 as c1 - pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 3.39966950842 # DLM 12/2007 as c1 - pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 3.11814551349 # Gough et al. JCC 13,(1992),963. - pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 3.47094140587 # Fox, JPCB,102,8070,(98),flex.mdl CHCl3 - pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 3.59923082129 # Junmei, 2010 - pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 3.830864488 # Junmei, 2010 - } # (end of pair_coeffs) - - write_once("In Settings") { - bond_coeff @bond:ow-hw harmonic 553.0 0.9572 # TIP3P_Water 1 - bond_coeff @bond:hw-hw harmonic 553.0 1.5136 # TIP3P_Water 1 - bond_coeff @bond:br-br harmonic 123.2 2.5420 # SOURCE1 4 0.0000 - bond_coeff @bond:br-c1 harmonic 352.7 1.7870 # SOURCE2 4 0.0024 - bond_coeff @bond:br-c2 harmonic 278.7 1.8830 # SOURCE1 31 0.0000 - bond_coeff @bond:br-c harmonic 240.3 1.9460 # SOURCE2 2 0.0285 - bond_coeff @bond:br-c3 harmonic 229.5 1.9660 # SOURCE1 100 0.0000 - bond_coeff @bond:br-ca harmonic 269.6 1.8970 # SOURCE1 127 0.0058 - bond_coeff @bond:br-cc harmonic 277.6 1.8847 # SOURCE4 39 0.0068 - bond_coeff @bond:br-cx harmonic 261.4 1.9100 # SOURCE1 8 0.0000 - bond_coeff @bond:br-i harmonic 142.4 2.6710 # SOURCE1 2 0.0245 - bond_coeff @bond:br-n1 harmonic 330.4 1.8600 # SOUECE3 1 - bond_coeff @bond:br-n2 harmonic 219.0 2.0380 # SOURCE3 5 0.1082 - bond_coeff @bond:br-n harmonic 320.2 1.8730 # SOURCE3 4 0.0046 - bond_coeff @bond:br-n3 harmonic 265.9 1.9520 # SOURCE3 2 0.0000 - bond_coeff @bond:br-n4 harmonic 282.4 1.9260 # SOURCE3 3 0.0013 - bond_coeff @bond:br-na harmonic 237.3 2.0020 # SOURCE3 7 0.2156 - bond_coeff @bond:br-nh harmonic 270.9 1.9440 # SOURCE3 1 0.0000 - bond_coeff @bond:br-no harmonic 191.0 2.1010 # SOURCE3 1 0.0000 - bond_coeff @bond:br-o harmonic 278.9 1.8000 # SOUECE3 1 - bond_coeff @bond:br-oh harmonic 237.2 1.8660 # SOURCE3 1 0.0000 - bond_coeff @bond:br-os harmonic 225.6 1.8870 # SOURCE3 2 0.0000 - bond_coeff @bond:br-p2 harmonic 174.3 2.2100 # SOURCE3 9 0.0510 - bond_coeff @bond:br-p3 harmonic 167.0 2.2310 # SOURCE3 3 0.0101 - bond_coeff @bond:br-p4 harmonic 188.8 2.1710 # SOUECE3 1 - bond_coeff @bond:br-p5 harmonic 179.3 2.1960 # SOURCE3 3 0.0099 - bond_coeff @bond:br-s harmonic 170.6 2.2200 # SOUECE3 1 - bond_coeff @bond:br-s4 harmonic 134.3 2.3410 # SOURCE3 1 0.0000 - bond_coeff @bond:br-s6 harmonic 172.7 2.2140 # SOURCE3 3 0.0443 - bond_coeff @bond:br-sh harmonic 174.4 2.2090 # SOURCE3 1 0.0000 - bond_coeff @bond:br-ss harmonic 176.6 2.2030 # SOURCE3 3 0.0035 - bond_coeff @bond:c1-c1 harmonic 986.2 1.1810 # SOURCE1 265 0.0031 - bond_coeff @bond:c1-c2 harmonic 625.0 1.3070 # SOURCE1 18 0.0000 - bond_coeff @bond:c1-c3 harmonic 368.3 1.4700 # SOURCE1 215 0.0017 - bond_coeff @bond:c1-ca harmonic 404.1 1.4400 # SOUECE3 1 - bond_coeff @bond:c1-ce harmonic 607.4 1.3153 # SOURCE4 6 0.0086 - bond_coeff @bond:c1-cg harmonic 845.8 1.2220 # SOURCE3 22 0.0101 - bond_coeff @bond:c1-ch harmonic 845.8 1.2220 # SOURCE3 22 same_as_c1-cg - bond_coeff @bond:c1-cl harmonic 419.7 1.6310 # SOURCE2 6 0.0050 - bond_coeff @bond:c1-cx harmonic 399.1 1.4440 # SOURCE1 38 0.0000 - bond_coeff @bond:c1-f harmonic 469.4 1.2700 # SOURCE2 2 0.0085 - bond_coeff @bond:c1-ha harmonic 375.9 1.0660 # SOURCE3 63 0.0035 - bond_coeff @bond:c1-hc harmonic 385.6 1.0600 # SOUECE3 1 - bond_coeff @bond:c1-i harmonic 318.8 1.9890 # SOURCE2 4 0.0032 - bond_coeff @bond:c1-n1 harmonic 1014.5 1.1380 # SOURCE1 170 0.0055 - bond_coeff @bond:c1-n2 harmonic 769.8 1.2100 # SOURCE3 5 0.0115 - bond_coeff @bond:c1-n3 harmonic 409.8 1.3920 # SOURCE2 1 0.0000 - bond_coeff @bond:c1-n4 harmonic 378.2 1.4170 # SOURCE3 3 0.0032 - bond_coeff @bond:c1-n harmonic 503.0 1.3300 # SOUECE3 1 - bond_coeff @bond:c1-na harmonic 452.0 1.3620 # SOURCE3 8 0.0034 - bond_coeff @bond:c1-ne harmonic 803.3 1.1986 # SOURCE4 10 0.0088 - bond_coeff @bond:c1-nf harmonic 803.3 1.1986 # SOURCE4 10 same_as_c1-ne - bond_coeff @bond:c1-nh harmonic 485.0 1.3408 # SOURCE4 11 0.0037 - bond_coeff @bond:c1-no harmonic 393.0 1.4050 # SOURCE3 3 0.0005 - bond_coeff @bond:c1-o harmonic 777.0 1.1660 # SOURCE2 9 0.0052 - bond_coeff @bond:c1-oh harmonic 435.6 1.3260 # SOURCE3 1 0.0000 - bond_coeff @bond:c1-os harmonic 437.1 1.3250 # SOURCE3 3 0.0148 - bond_coeff @bond:c1-p2 harmonic 289.3 1.7700 # SOUECE3 1 - bond_coeff @bond:c1-p3 harmonic 275.1 1.7900 # SOUECE3 1 - bond_coeff @bond:c1-p4 harmonic 275.1 1.7900 # SOUECE3 1 - bond_coeff @bond:c1-p5 harmonic 302.2 1.7530 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-s2 harmonic 410.0 1.5950 # SOURCE3 1 0.0000 - bond_coeff @bond:c1-s harmonic 371.8 1.6300 # SOURCE1 14 0.0000 - bond_coeff @bond:c1-s4 harmonic 272.9 1.7460 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-s6 harmonic 290.4 1.7220 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-sh harmonic 324.5 1.6800 # SOUECE3 1 - bond_coeff @bond:c1-ss harmonic 325.4 1.6790 # SOURCE1 10 0.0000 - bond_coeff @bond:c2-c2 harmonic 589.7 1.3240 # SOURCE1 974 0.0096 - bond_coeff @bond:c2-c3 harmonic 328.3 1.5080 # SOURCE1 2536 0.0021 - bond_coeff @bond:c2-ca harmonic 357.2 1.4800 # SOUECE3 1 - bond_coeff @bond:c2-cc harmonic 522.6 1.3600 # SOURCE1 771 0.0185 - bond_coeff @bond:c2-cd harmonic 522.6 1.3600 # SOURCE1 771 0.0185 - bond_coeff @bond:c2-ce harmonic 560.5 1.3390 # SOURCE3 62 0.0128 - bond_coeff @bond:c2-cf harmonic 560.5 1.3390 # SOURCE3 62 same_as_c2-ce - bond_coeff @bond:c2-cl harmonic 328.8 1.7220 # SOURCE1 163 0.0098 - bond_coeff @bond:c2-cu harmonic 573.9 1.3320 # SOURCE2 1 0.0000 - bond_coeff @bond:c2-cx harmonic 353.3 1.4836 # SOURCE4 26 0.0064 - bond_coeff @bond:c2-cy harmonic 331.7 1.5046 # SOURCE4 9 0.0053 - bond_coeff @bond:c2-f harmonic 368.7 1.3400 # SOURCE1 34 0.0000 - bond_coeff @bond:c2-h4 harmonic 348.6 1.0840 # SOURCE3 40 0.0058 - bond_coeff @bond:c2-h5 harmonic 338.0 1.0915 # SOURCE4 42 0.0017 - bond_coeff @bond:c2-ha harmonic 344.3 1.0870 # SOURCE3 797 0.0046 - bond_coeff @bond:c2-hc harmonic 344.3 1.0870 # SOURCE3 789 0.0046 - bond_coeff @bond:c2-hx harmonic 350.1 1.0830 # SOURCE3 3 0.0008 - bond_coeff @bond:c2-i harmonic 223.2 2.1530 # SOURCE3 2 0.0000 - bond_coeff @bond:c2-n1 harmonic 546.0 1.3060 # SOURCE3 4 0.0161 - bond_coeff @bond:c2-n2 harmonic 581.1 1.2880 # SOURCE1 103 0.0100 - bond_coeff @bond:c2-n3 harmonic 486.3 1.3400 # SOUECE3 1 - bond_coeff @bond:c2-n harmonic 390.5 1.4070 # SOURCE3 9 0.0124 - bond_coeff @bond:c2-n4 harmonic 309.1 1.4820 # SOURCE3 5 0.0064 - bond_coeff @bond:c2-na harmonic 411.1 1.3910 # SOURCE3 31 0.0289 - bond_coeff @bond:c2-nc harmonic 533.0 1.3130 # SOURCE1 99 0.0095 - bond_coeff @bond:c2-nd harmonic 533.0 1.3130 # SOURCE1 99 same_as_c2-nc - bond_coeff @bond:c2-ne harmonic 597.7 1.2800 # SOURCE3 37 0.0110 - bond_coeff @bond:c2-nf harmonic 597.7 1.2800 # SOURCE3 37 same_as_c2-ne - bond_coeff @bond:c2-nh harmonic 462.6 1.3550 # SOURCE3 38 0.0413 - bond_coeff @bond:c2-no harmonic 345.6 1.4457 # SOURCE4 7 0.0087 - bond_coeff @bond:c2-o harmonic 623.6 1.2244 # SOURCE4 15 0.0036 - bond_coeff @bond:c2-oh harmonic 425.4 1.3330 # SOURCE1 53 0.0000 - bond_coeff @bond:c2-os harmonic 392.6 1.3570 # SOURCE1 315 0.0097 - bond_coeff @bond:c2-p2 harmonic 375.9 1.6700 # SOURCE3 62 0.0147 - bond_coeff @bond:c2-p3 harmonic 246.6 1.8340 # SOURCE3 5 0.0042 - bond_coeff @bond:c2-p4 harmonic 254.0 1.8220 # SOUECE3 1 - bond_coeff @bond:c2-p5 harmonic 228.2 1.8658 # SOURCE4 5 0.0025 - bond_coeff @bond:c2-pe harmonic 355.3 1.6910 # SOURCE3 52 0.0542 - bond_coeff @bond:c2-pf harmonic 355.3 1.6910 # SOURCE3 52 same_as_c2-pe - bond_coeff @bond:c2-s2 harmonic 393.1 1.6100 # SOURCE2 1 0.0000 - bond_coeff @bond:c2-s harmonic 281.5 1.7340 # SOURCE3 4 0.0034 - bond_coeff @bond:c2-s4 harmonic 263.2 1.7600 # SOUECE3 1 - bond_coeff @bond:c2-s6 harmonic 263.2 1.7600 # SOUECE3 1 - bond_coeff @bond:c2-sh harmonic 252.0 1.7771 # SOURCE4 5 0.0037 - bond_coeff @bond:c2-ss harmonic 280.0 1.7360 # SOURCE1 209 0.0155 - bond_coeff @bond:c3-c3 harmonic 303.1 1.5350 # SOURCE1 14664 0.0048 - bond_coeff @bond:c3-ca harmonic 323.5 1.5130 # SOURCE1 1813 0.0000 - bond_coeff @bond:c3-cc harmonic 337.3 1.4990 # SOURCE3 50 0.0096 - bond_coeff @bond:c3-cd harmonic 337.3 1.4990 # SOURCE3 50 0.0096 - bond_coeff @bond:c3-ce harmonic 331.3 1.5050 # SOURCE3 9 0.0024 - bond_coeff @bond:c3-cf harmonic 331.3 1.5050 # SOURCE3 9 same_as_c3-ce - bond_coeff @bond:c3-cl harmonic 279.0 1.7860 # SOURCE1 267 0.0194 - bond_coeff @bond:c3-cu harmonic 359.4 1.4780 # SOURCE1 7 0.0000 - bond_coeff @bond:c3-cv harmonic 347.6 1.4890 # SOURCE1 11 0.0000 - bond_coeff @bond:c3-cx harmonic 322.5 1.5140 # SOURCE1 712 0.0045 - bond_coeff @bond:c3-cy harmonic 308.5 1.5290 # SOURCE1 376 0.0000 - bond_coeff @bond:c3-f harmonic 363.8 1.3440 # SOURCE1 617 0.0281 - bond_coeff @bond:c3-h1 harmonic 335.9 1.0930 # SOURCE3 2175 0.0082 - bond_coeff @bond:c3-h2 harmonic 326.4 1.1000 # SOURCE3 66 0.0280 - bond_coeff @bond:c3-h3 harmonic 333.4 1.0948 # SOURCE4 25 0.0026 - bond_coeff @bond:c3-hc harmonic 337.3 1.0920 # SOURCE3 2815 0.0059 - bond_coeff @bond:c3-hx harmonic 338.7 1.0910 # SOURCE3 146 0.0066 - bond_coeff @bond:c3-i harmonic 219.1 2.1620 # SOURCE1 15 0.0000 - bond_coeff @bond:c3-n1 harmonic 325.1 1.4700 # SOURCE3 0 - bond_coeff @bond:c3-n2 harmonic 313.8 1.4770 # SOURCE1 129 0.0138 - bond_coeff @bond:c3-n harmonic 330.6 1.4600 # SOURCE1 187 0.0079 - bond_coeff @bond:c3-n3 harmonic 320.6 1.4700 # SOURCE1 1678 0.0017 - bond_coeff @bond:c3-n4 harmonic 293.6 1.4990 # SOURCE1 1370 0.0000 - bond_coeff @bond:c3-na harmonic 334.7 1.4560 # SOURCE3 23 0.0119 - bond_coeff @bond:c3-nc harmonic 334.7 1.4560 # SOURCE3 9 0.0109 - bond_coeff @bond:c3-nd harmonic 334.7 1.4560 # SOURCE3 9 same_as_c3-nc - bond_coeff @bond:c3-nh harmonic 332.7 1.4580 # SOURCE3 27 0.0085 - bond_coeff @bond:c3-no harmonic 265.4 1.5330 # SOURCE1 83 0.0212 - bond_coeff @bond:c3-o harmonic 449.9 1.3165 # SOURCE4 8 0.0193 - bond_coeff @bond:c3-oh harmonic 314.1 1.4260 # SOURCE1 914 0.0129 - bond_coeff @bond:c3-os harmonic 301.5 1.4390 # SOURCE1 3123 0.0126 - bond_coeff @bond:c3-p2 harmonic 234.3 1.8550 # SOURCE3 9 0.0125 - bond_coeff @bond:c3-p3 harmonic 240.6 1.8440 # SOURCE3 109 0.0107 - bond_coeff @bond:c3-p4 harmonic 247.2 1.8330 # SOURCE3 29 0.0138 - bond_coeff @bond:c3-p5 harmonic 259.7 1.8130 # SOURCE1 84 0.0000 - bond_coeff @bond:c3-px harmonic 252.7 1.8240 # SOURCE3 28 0.0098 - bond_coeff @bond:c3-py harmonic 259.7 1.8130 # SOURCE3 13 0.0163 - bond_coeff @bond:c3-s harmonic 212.9 1.8450 # SOURCE3 4 0.0185 - bond_coeff @bond:c3-s4 harmonic 233.8 1.8070 # SOURCE1 139 0.0023 - bond_coeff @bond:c3-s6 harmonic 254.0 1.7740 # SOURCE1 118 0.0103 - bond_coeff @bond:c3-sh harmonic 225.3 1.8220 # SOURCE3 12 0.0051 - bond_coeff @bond:c3-ss harmonic 225.8 1.8210 # SOURCE1 358 0.0075 - bond_coeff @bond:c3-sx harmonic 232.6 1.8090 # SOURCE3 30 0.0067 - bond_coeff @bond:c3-sy harmonic 248.9 1.7820 # SOURCE3 31 0.0039 - bond_coeff @bond:ca-ca harmonic 478.4 1.3870 # SOURCE1 6228 0.0147 - bond_coeff @bond:ca-cc harmonic 411.7 1.4340 # SOURCE1 80 0.0000 - bond_coeff @bond:ca-cd harmonic 411.7 1.4340 # SOURCE1 80 0.0000 - bond_coeff @bond:ca-ce harmonic 366.0 1.4720 # SOURCE1 71 0.0030 - bond_coeff @bond:ca-cf harmonic 366.0 1.4720 # SOURCE1 71 0.0030 - bond_coeff @bond:ca-cg harmonic 406.6 1.4380 # SOURCE1 71 0.0045 - bond_coeff @bond:ca-ch harmonic 406.6 1.4380 # SOURCE1 71 0.0045 - bond_coeff @bond:ca-cl harmonic 322.8 1.7290 # SOURCE1 704 0.0095 - bond_coeff @bond:ca-cp harmonic 461.8 1.3980 # CORR 28 - bond_coeff @bond:ca-cq harmonic 461.8 1.3980 # CORR 28 - bond_coeff @bond:ca-cx harmonic 350.8 1.4860 # SOURCE1 98 0.0118 - bond_coeff @bond:ca-cy harmonic 323.0 1.5135 # SOURCE4 8 0.0043 - bond_coeff @bond:ca-f harmonic 363.8 1.3440 # SOURCE1 205 0.0089 - bond_coeff @bond:ca-h4 harmonic 342.9 1.0880 # SOURCE3 57 0.0026 - bond_coeff @bond:ca-h5 harmonic 347.2 1.0850 # SOURCE3 15 0.0048 - bond_coeff @bond:ca-ha harmonic 344.3 1.0870 # SOURCE3 1496 0.0045 - bond_coeff @bond:ca-i harmonic 252.4 2.0950 # SOURCE1 51 0.0000 - bond_coeff @bond:ca-n1 harmonic 398.1 1.4000 # SOURCE3 0 - bond_coeff @bond:ca-n2 harmonic 551.6 1.3030 # SOURCE4 7 0.0058 - bond_coeff @bond:ca-n harmonic 372.3 1.4220 # SOURCE3 9 0.0098 - bond_coeff @bond:ca-n4 harmonic 325.6 1.4650 # SOURCE1 23 0.0000 - bond_coeff @bond:ca-na harmonic 470.3 1.3500 # SOURCE1 150 0.0103 - bond_coeff @bond:ca-nb harmonic 483.1 1.3420 # SOURCE3 104 0.0076 - bond_coeff @bond:ca-nc harmonic 492.9 1.3360 # SOURCE1 1826 0.0020 - bond_coeff @bond:ca-nd harmonic 492.9 1.3360 # SOURCE1 1826 0.0020 - bond_coeff @bond:ca-ne harmonic 361.8 1.4310 # SOURCE1 52 0.0000 - bond_coeff @bond:ca-nf harmonic 361.8 1.4310 # SOURCE1 52 0.0000 - bond_coeff @bond:ca-nh harmonic 449.0 1.3640 # SOURCE1 137 0.0085 - bond_coeff @bond:ca-no harmonic 322.6 1.4680 # SOURCE1 556 0.0000 - bond_coeff @bond:ca-o harmonic 610.0 1.2304 # SOURCE4 5 0.0026 - bond_coeff @bond:ca-oh harmonic 386.1 1.3620 # SOURCE1 551 0.0000 - bond_coeff @bond:ca-os harmonic 372.4 1.3730 # SOURCE1 1092 0.0071 - bond_coeff @bond:ca-p2 harmonic 243.0 1.8400 # SOUECE3 1 - bond_coeff @bond:ca-p3 harmonic 252.7 1.8240 # SOURCE1 145 0.0187 - bond_coeff @bond:ca-p4 harmonic 264.3 1.8060 # SOUECE3 1 - bond_coeff @bond:ca-p5 harmonic 271.6 1.7950 # SOURCE1 571 0.0028 - bond_coeff @bond:ca-pe harmonic 249.6 1.8290 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-pf harmonic 249.6 1.8290 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-px harmonic 252.1 1.8250 # SOURCE3 5 0.0168 - bond_coeff @bond:ca-py harmonic 268.3 1.7999 # SOURCE4 5 0.0072 - bond_coeff @bond:ca-s harmonic 277.9 1.7390 # SOURCE3 2 0.0000 - bond_coeff @bond:ca-s4 harmonic 245.2 1.7880 # SOURCE1 51 0.0048 - bond_coeff @bond:ca-s6 harmonic 263.9 1.7590 # SOURCE1 229 0.0036 - bond_coeff @bond:ca-sh harmonic 251.3 1.7783 # SOURCE4 12 0.0041 - bond_coeff @bond:ca-ss harmonic 256.6 1.7700 # SOURCE1 297 0.0041 - bond_coeff @bond:ca-sx harmonic 223.5 1.8252 # SOURCE4 24 0.0032 - bond_coeff @bond:ca-sy harmonic 247.7 1.7840 # SOURCE3 13 0.0094 - bond_coeff @bond:c-c1 harmonic 379.8 1.4600 # SOUECE3 1 - bond_coeff @bond:c-c2 harmonic 449.9 1.4060 # SOURCE3 2 0.0370 - bond_coeff @bond:c-c harmonic 290.1 1.5500 # SOURCE1 31 0.0100 - bond_coeff @bond:c-c3 harmonic 328.3 1.5080 # SOURCE1 2949 0.0060 - bond_coeff @bond:c-ca harmonic 349.7 1.4870 # SOURCE1 480 0.0055 - bond_coeff @bond:c-cc harmonic 377.4 1.4620 # SOURCE3 132 0.0210 - bond_coeff @bond:cc-cc harmonic 418.3 1.4290 # SOURCE1 740 0.0069 - bond_coeff @bond:cc-cd harmonic 504.0 1.3710 # SOURCE3 523 0.0217 - bond_coeff @bond:cc-ce harmonic 387.9 1.4532 # CORR 249 - bond_coeff @bond:cc-cf harmonic 511.3 1.3666 # CORR 70 - bond_coeff @bond:cc-cg harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cc-ch harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cc-cl harmonic 317.1 1.7359 # CORR 66 - bond_coeff @bond:cc-cx harmonic 366.6 1.4715 # CORR 24 - bond_coeff @bond:c-cd harmonic 377.4 1.4620 # SOURCE3 132 0.0210 - bond_coeff @bond:c-ce harmonic 363.8 1.4740 # SOURCE1 601 0.0105 - bond_coeff @bond:c-cf harmonic 363.8 1.4740 # SOURCE1 601 0.0105 - bond_coeff @bond:cc-f harmonic 368.6 1.3401 # SOURCE4 24 0.0034 - bond_coeff @bond:c-cg harmonic 389.3 1.4520 # SOURCE3 2 0.0000 - bond_coeff @bond:c-ch harmonic 389.3 1.4520 # SOURCE3 2 same_as_c-cg - bond_coeff @bond:cc-h4 harmonic 350.1 1.0830 # SOURCE3 599 0.0037 - bond_coeff @bond:cc-h5 harmonic 356.0 1.0790 # SOURCE3 40 0.0051 - bond_coeff @bond:cc-ha harmonic 347.2 1.0850 # SOURCE3 740 0.0039 - bond_coeff @bond:c-cl harmonic 293.5 1.7660 # SOURCE3 6 0.0250 - bond_coeff @bond:cc-n2 harmonic 573.8 1.2917 # CORR 81 - bond_coeff @bond:cc-n harmonic 426.0 1.3800 # SOURCE3 56 0.0109 - bond_coeff @bond:cc-n4 harmonic 299.0 1.4930 # SOURCE4 7 0.0148 - bond_coeff @bond:cc-na harmonic 438.8 1.3710 # SOURCE3 440 0.0144 - bond_coeff @bond:cc-nc harmonic 431.6 1.3760 # SOURCE1 88 0.0000 - bond_coeff @bond:cc-nd harmonic 494.6 1.3350 # SOURCE3 203 0.0239 - bond_coeff @bond:cc-ne harmonic 427.4 1.3790 # SOURCE4 30 0.0126 - bond_coeff @bond:cc-nf harmonic 565.4 1.2960 # CORR 23 - bond_coeff @bond:cc-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cc-no harmonic 367.4 1.4262 # SOURCE4 133 0.0061 - bond_coeff @bond:cc-oh harmonic 408.5 1.3451 # CORR 121 - bond_coeff @bond:cc-os harmonic 376.1 1.3700 # SOURCE3 86 0.0192 - bond_coeff @bond:cc-pd harmonic 318.2 1.7330 # SOURCE3 84 0.0161 - bond_coeff @bond:cc-sh harmonic 257.9 1.7681 # SOURCE4 8 0.0027 - bond_coeff @bond:cc-ss harmonic 279.3 1.7370 # SOURCE3 52 0.0194 - bond_coeff @bond:cc-sx harmonic 231.3 1.8113 # SOURCE4 16 0.0050 - bond_coeff @bond:cc-sy harmonic 248.1 1.7834 # CORR 55 - bond_coeff @bond:c-cu harmonic 441.4 1.4120 # SOURCE2 1 0.0000 - bond_coeff @bond:c-cx harmonic 350.8 1.4860 # SOURCE1 105 0.0000 - bond_coeff @bond:c-cy harmonic 308.5 1.5290 # SOURCE1 18 0.0000 - bond_coeff @bond:cd-cd harmonic 418.3 1.4290 # SOURCE1 740 0.0069 - bond_coeff @bond:cd-ce harmonic 511.3 1.3666 # CORR 70 - bond_coeff @bond:cd-cf harmonic 387.9 1.4532 # CORR 249 - bond_coeff @bond:cd-cg harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cd-ch harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cd-cl harmonic 317.1 1.7359 # CORR 66 - bond_coeff @bond:cd-cx harmonic 366.6 1.4715 # CORR 24 - bond_coeff @bond:cd-cy harmonic 330.9 1.5054 # SOURCE4 10 0.0008 - bond_coeff @bond:cd-h4 harmonic 350.1 1.0830 # SOURCE3 599 0.0037 - bond_coeff @bond:cd-h5 harmonic 356.0 1.0790 # SOURCE3 40 0.0051 - bond_coeff @bond:cd-ha harmonic 347.2 1.0850 # SOURCE3 740 0.0039 - bond_coeff @bond:cd-n2 harmonic 573.8 1.2917 # CORR 81 - bond_coeff @bond:cd-n harmonic 426.0 1.3800 # SOURCE3 56 0.0109 - bond_coeff @bond:cd-na harmonic 438.8 1.3710 # SOURCE3 440 0.0144 - bond_coeff @bond:cd-nc harmonic 494.6 1.3350 # SOURCE3 203 0.0239 - bond_coeff @bond:cd-nd harmonic 431.6 1.3760 # SOURCE1 88 0.0000 - bond_coeff @bond:cd-ne harmonic 565.4 1.2960 # CORR 23 - bond_coeff @bond:cd-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cd-oh harmonic 408.5 1.3451 # CORR 121 - bond_coeff @bond:cd-os harmonic 376.1 1.3700 # SOURCE3 86 0.0192 - bond_coeff @bond:cd-pc harmonic 318.2 1.7330 # SOURCE3 84 same_as_cc-pd - bond_coeff @bond:cd-ss harmonic 279.3 1.7370 # SOURCE3 52 0.0194 - bond_coeff @bond:cd-sy harmonic 248.1 1.7834 # CORR 55 - bond_coeff @bond:ce-ce harmonic 390.5 1.4510 # SOURCE1 66 0.0060 - bond_coeff @bond:ce-cf harmonic 562.4 1.3380 # SOURCE1 543 0.0045 - bond_coeff @bond:ce-cg harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:ce-ch harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:ce-cl harmonic 292.6 1.7671 # SOURCE4 24 0.0062 - bond_coeff @bond:ce-cx harmonic 337.0 1.4993 # SOURCE4 5 0.0066 - bond_coeff @bond:ce-cy harmonic 323.0 1.5135 # SOURCE4 17 0.0024 - bond_coeff @bond:ce-h4 harmonic 337.4 1.0919 # CORR 144 - bond_coeff @bond:ce-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:ce-n1 harmonic 536.1 1.3113 # CORR 13 - bond_coeff @bond:ce-n2 harmonic 599.8 1.2790 # SOURCE1 75 0.0000 - bond_coeff @bond:ce-n harmonic 368.9 1.4249 # CORR 136 - bond_coeff @bond:ce-na harmonic 373.8 1.4207 # SOURCE4 5 0.0051 - bond_coeff @bond:ce-ne harmonic 381.8 1.4140 # SOURCE3 7 0.0103 - bond_coeff @bond:ce-nf harmonic 574.0 1.2916 # CORR 42 - bond_coeff @bond:ce-nh harmonic 412.3 1.3901 # CORR 168 - bond_coeff @bond:ce-oh harmonic 402.9 1.3493 # CORR 37 - bond_coeff @bond:ce-os harmonic 372.8 1.3727 # CORR 45 - bond_coeff @bond:ce-p2 harmonic 259.1 1.8140 # SOUECE3 1 - bond_coeff @bond:ce-pe harmonic 256.5 1.8180 # SOURCE3 8 0.0108 - bond_coeff @bond:ce-px harmonic 254.6 1.8210 # SOURCE3 6 0.0046 - bond_coeff @bond:ce-py harmonic 272.3 1.7940 # SOURCE3 5 0.0045 - bond_coeff @bond:ce-s harmonic 324.5 1.6800 # SOUECE3 1 - bond_coeff @bond:ce-ss harmonic 243.6 1.7906 # SOURCE4 10 0.0064 - bond_coeff @bond:ce-sx harmonic 239.7 1.7970 # SOURCE3 5 0.0082 - bond_coeff @bond:ce-sy harmonic 248.9 1.7820 # SOURCE3 5 0.0114 - bond_coeff @bond:c-f harmonic 387.9 1.3250 # SOURCE2 6 0.0147 - bond_coeff @bond:cf-cf harmonic 390.5 1.4510 # SOURCE1 66 0.0060 - bond_coeff @bond:cf-cg harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:cf-ch harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:cf-h4 harmonic 337.4 1.0919 # CORR 144 - bond_coeff @bond:cf-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:cf-n1 harmonic 536.1 1.3113 # CORR 13 - bond_coeff @bond:cf-n2 harmonic 599.8 1.2790 # SOURCE1 75 same_as_ce-n2 - bond_coeff @bond:cf-n harmonic 368.9 1.4249 # CORR 136 - bond_coeff @bond:cf-ne harmonic 574.0 1.2916 # CORR 42 - bond_coeff @bond:cf-nf harmonic 381.8 1.4140 # SOURCE3 7 same_as_ce-ne - bond_coeff @bond:cf-nh harmonic 412.3 1.3901 # CORR 168 - bond_coeff @bond:cf-oh harmonic 402.9 1.3493 # CORR 37 - bond_coeff @bond:cf-os harmonic 372.8 1.3727 # CORR 45 - bond_coeff @bond:cf-p2 harmonic 259.1 1.8140 # SOUECE3 1 same_as_ce-p2 - bond_coeff @bond:cf-pf harmonic 256.5 1.8180 # SOURCE3 8 same_as_ce-pe - bond_coeff @bond:cf-px harmonic 254.6 1.8210 # SOURCE3 6 same_as_ce-px - bond_coeff @bond:cf-py harmonic 272.3 1.7940 # SOURCE3 5 same_as_ce-py - bond_coeff @bond:cf-s harmonic 324.5 1.6800 # SOUECE3 1 same_as_ce-s - bond_coeff @bond:cf-sx harmonic 239.7 1.7970 # SOURCE3 5 same_as_ce-sx - bond_coeff @bond:cf-sy harmonic 248.9 1.7820 # SOURCE3 5 same_as_ce-sy - bond_coeff @bond:cg-cg harmonic 494.2 1.3770 # SOURCE1 42 0.0000 - bond_coeff @bond:cg-ch harmonic 949.5 1.1910 # SOURCE1 80 0.0015 - bond_coeff @bond:cg-n1 harmonic 994.7 1.1430 # SOURCE1 316 0.0018 - bond_coeff @bond:cg-ne harmonic 509.5 1.3262 # SOURCE4 17 0.0009 - bond_coeff @bond:cg-pe harmonic 429.8 1.6210 # SOURCE3 11 0.2008 - bond_coeff @bond:c-h4 harmonic 310.5 1.1123 # SOURCE4 125 0.0023 - bond_coeff @bond:c-h5 harmonic 319.4 1.1053 # SOURCE4 42 0.0028 - bond_coeff @bond:c-ha harmonic 325.1 1.1010 # SOURCE3 53 0.0102 - bond_coeff @bond:ch-ch harmonic 494.2 1.3770 # SOURCE1 42 0.0000 - bond_coeff @bond:ch-n1 harmonic 994.7 1.1430 # SOURCE1 316 0.0018 - bond_coeff @bond:ch-nf harmonic 509.5 1.3262 # SOURCE4 17 same_as_cg-ne - bond_coeff @bond:ch-pf harmonic 429.8 1.6210 # SOURCE3 11 same_as_cg-pe - bond_coeff @bond:c-i harmonic 198.9 2.2090 # SOURCE3 4 0.0365 - bond_coeff @bond:cl-cl harmonic 143.3 2.2670 # SOURCE1 2 0.0395 - bond_coeff @bond:cl-cx harmonic 301.8 1.7550 # SOURCE1 64 0.0000 - bond_coeff @bond:cl-cy harmonic 292.0 1.7680 # SOURCE2 2 0.0070 - bond_coeff @bond:cl-f harmonic 298.6 1.6480 # SOURCE2 2 0.0500 - bond_coeff @bond:cl-i harmonic 163.5 2.5500 # SOURCE1 6 0.0893 - bond_coeff @bond:cl-n1 harmonic 431.6 1.6300 # SOUECE3 1 - bond_coeff @bond:cl-n2 harmonic 263.4 1.8190 # SOURCE3 6 0.1020 - bond_coeff @bond:cl-n3 harmonic 290.4 1.7800 # SOURCE4 5 0.0021 - bond_coeff @bond:cl-n harmonic 344.2 1.7140 # SOURCE4 5 0.0005 - bond_coeff @bond:cl-n4 harmonic 311.1 1.7530 # SOURCE3 4 0.0098 - bond_coeff @bond:cl-na harmonic 253.2 1.8350 # SOURCE3 7 0.2083 - bond_coeff @bond:cl-nh harmonic 303.2 1.7630 # SOURCE3 1 0.0000 - bond_coeff @bond:cl-no harmonic 250.1 1.8400 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-o harmonic 557.6 1.4830 # SOURCE3 4 0.0000 - bond_coeff @bond:cl-oh harmonic 309.7 1.6900 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-os harmonic 278.8 1.7300 # SOURCE3 4 0.0000 - bond_coeff @bond:cl-p2 harmonic 217.5 2.0700 # SOURCE3 6 0.0108 - bond_coeff @bond:cl-p3 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-p4 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-p5 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-pb harmonic 255.6 1.9970 # SOURCE1 46 0.0000 - bond_coeff @bond:cl-s harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-s2 harmonic 172.7 2.1610 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-s4 harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-s6 harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sh harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-ss harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sx harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sy harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:c-n2 harmonic 374.6 1.4200 # SOUECE3 1 - bond_coeff @bond:c-n4 harmonic 255.5 1.5460 # SOURCE3 4 0.0388 - bond_coeff @bond:c-n harmonic 478.2 1.3450 # SOURCE1 1235 0.0215 - bond_coeff @bond:c-nc harmonic 412.1 1.3906 # CORR 124 - bond_coeff @bond:c-nd harmonic 412.1 1.3906 # CORR 124 - bond_coeff @bond:c-ne harmonic 408.2 1.3932 # CORR 52 - bond_coeff @bond:c-nf harmonic 408.2 1.3932 # CORR 52 - bond_coeff @bond:c-no harmonic 260.1 1.5400 # SOUECE3 1 - bond_coeff @bond:c-o harmonic 648.0 1.2140 # SOURCE1 3682 0.0165 - bond_coeff @bond:c-oh harmonic 466.4 1.3060 # SOURCE1 271 0.0041 - bond_coeff @bond:c-os harmonic 411.3 1.3430 # SOURCE1 1044 0.0171 - bond_coeff @bond:c-p2 harmonic 210.3 1.9000 # SOUECE3 1 - bond_coeff @bond:c-p3 harmonic 219.0 1.8830 # SOURCE3 6 0.0129 - bond_coeff @bond:c-p4 harmonic 220.6 1.8800 # SOUECE3 1 - bond_coeff @bond:c-p5 harmonic 219.8 1.8815 # SOURCE4 11 0.0078 - bond_coeff @bond:cp-cp harmonic 346.5 1.4900 # SOURCE1 242 0.0010 - bond_coeff @bond:cp-cq harmonic 419.3 1.4282 # SOURCE4 7 0.0034 - bond_coeff @bond:c-pe harmonic 204.9 1.9110 # SOURCE3 3 0.0025 - bond_coeff @bond:c-pf harmonic 204.9 1.9110 # SOURCE3 3 same_as_c-pe - bond_coeff @bond:cp-na harmonic 420.5 1.3840 # SOURCE4 7 0.0181 - bond_coeff @bond:cp-nb harmonic 486.7 1.3398 # SOURCE4 70 0.0062 - bond_coeff @bond:c-px harmonic 208.3 1.9040 # SOURCE3 1 0.0000 - bond_coeff @bond:c-py harmonic 227.6 1.8670 # SOURCE3 6 0.0199 - bond_coeff @bond:cq-cq harmonic 346.5 1.4900 # SOURCE1 242 0.0010 - bond_coeff @bond:c-s harmonic 328.9 1.6750 # SOURCE1 401 0.0128 - bond_coeff @bond:c-s4 harmonic 200.4 1.8700 # SOUECE3 1 - bond_coeff @bond:c-s6 harmonic 200.4 1.8700 # SOUECE3 1 - bond_coeff @bond:c-sh harmonic 249.6 1.7810 # SOURCE3 6 0.0171 - bond_coeff @bond:c-ss harmonic 261.9 1.7620 # SOURCE1 20 0.0000 - bond_coeff @bond:c-sx harmonic 193.3 1.8850 # SOURCE3 5 0.0088 - bond_coeff @bond:c-sy harmonic 202.8 1.8650 # SOURCE3 5 0.0085 - bond_coeff @bond:cu-cu harmonic 653.7 1.2940 # SOURCE1 10 0.0000 - bond_coeff @bond:cu-cx harmonic 327.3 1.5090 # SOURCE1 20 0.0000 - bond_coeff @bond:cu-ha harmonic 353.0 1.0810 # SOURCE2 3 0.0111 - bond_coeff @bond:cv-cv harmonic 568.1 1.3350 # SOURCE1 25 0.0000 - bond_coeff @bond:cv-cy harmonic 323.5 1.5130 # SOURCE1 50 0.0000 - bond_coeff @bond:cv-ha harmonic 344.3 1.0870 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-cv harmonic 328.3 1.5080 # SOURCE1 2536 as - bond_coeff @bond:cx-cx harmonic 337.3 1.4990 # SOURCE1 1204 0.0183 - bond_coeff @bond:cx-cy harmonic 321.5 1.5150 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-f harmonic 347.2 1.3580 # SOURCE2 3 0.0050 - bond_coeff @bond:cx-h1 harmonic 344.3 1.0870 # SOURCE3 10 0.0017 - bond_coeff @bond:cx-h2 harmonic 350.1 1.0830 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-hc harmonic 345.8 1.0860 # SOURCE3 44 0.0011 - bond_coeff @bond:cx-hx harmonic 347.2 1.0850 # SOURCE4 5 0.0002 - bond_coeff @bond:cx-n2 harmonic 309.1 1.4820 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-n3 harmonic 318.7 1.4720 # SOURCE1 134 0.0000 - bond_coeff @bond:cx-n harmonic 350.6 1.4411 # SOURCE4 11 0.0092 - bond_coeff @bond:cx-na harmonic 329.0 1.4616 # SOURCE4 11 0.0016 - bond_coeff @bond:cx-nh harmonic 336.7 1.4541 # SOURCE4 83 0.0076 - bond_coeff @bond:cx-oh harmonic 387.4 1.3610 # SOURCE3 3 0.0018 - bond_coeff @bond:cx-os harmonic 320.1 1.4200 # SOURCE3 7 0.0222 - bond_coeff @bond:cx-p3 harmonic 227.6 1.8670 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-s4 harmonic 225.3 1.8220 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-s6 harmonic 283.7 1.7310 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-ss harmonic 229.2 1.8150 # SOURCE2 1 0.0000 - bond_coeff @bond:cy-cy harmonic 286.8 1.5540 # SOURCE1 742 0.0041 - bond_coeff @bond:cy-f harmonic 355.5 1.3509 # SOURCE4 8 0.0047 - bond_coeff @bond:cy-h1 harmonic 330.4 1.0970 # SOURCE3 17 0.0058 - bond_coeff @bond:cy-h2 harmonic 335.8 1.0931 # SOURCE4 80 0.0019 - bond_coeff @bond:cy-hc harmonic 334.5 1.0940 # SOURCE3 63 0.0014 - bond_coeff @bond:cy-n harmonic 321.3 1.4693 # SOURCE4 250 0.0102 - bond_coeff @bond:cy-n3 harmonic 307.2 1.4840 # SOURCE1 21 0.0000 - bond_coeff @bond:cy-oh harmonic 325.2 1.4150 # SOURCE3 2 0.0000 - bond_coeff @bond:cy-os harmonic 308.6 1.4316 # SOURCE4 23 0.0136 - bond_coeff @bond:cy-s6 harmonic 209.6 1.8514 # SOURCE4 9 0.0166 - bond_coeff @bond:cy-ss harmonic 211.3 1.8481 # SOURCE4 78 0.0080 - bond_coeff @bond:cz-nh harmonic 487.8 1.3391 # SOURCE4 32 0.0045 - bond_coeff @bond:f-n1 harmonic 375.7 1.4100 # SOUECE3 1 - bond_coeff @bond:f-n2 harmonic 337.5 1.4440 # SOURCE3 5 0.0377 - bond_coeff @bond:f-n3 harmonic 380.6 1.4060 # SOURCE1 9 0.0000 - bond_coeff @bond:f-n harmonic 391.7 1.3970 # SOURCE3 3 0.0112 - bond_coeff @bond:f-n4 harmonic 526.8 1.3080 # SOURCE3 2 0.0000 - bond_coeff @bond:f-na harmonic 374.5 1.4110 # SOURCE3 7 0.0611 - bond_coeff @bond:f-nh harmonic 357.1 1.4260 # SOURCE3 3 0.0085 - bond_coeff @bond:f-no harmonic 314.4 1.4670 # SOURCE2 1 0.0000 - bond_coeff @bond:f-o harmonic 442.2 1.3300 # SOUECE3 1 - bond_coeff @bond:f-oh harmonic 305.4 1.4440 # SOURCE3 1 0.0000 - bond_coeff @bond:f-os harmonic 326.2 1.4230 # SOURCE3 2 0.0000 - bond_coeff @bond:f-p2 harmonic 287.3 1.5360 # SOURCE3 7 0.2054 - bond_coeff @bond:f-p3 harmonic 254.5 1.5780 # SOURCE2 8 0.0103 - bond_coeff @bond:f-p4 harmonic 246.0 1.5900 # SOUECE3 1 - bond_coeff @bond:f-p5 harmonic 253.8 1.5790 # SOURCE1 72 0.0000 - bond_coeff @bond:f-s2 harmonic 244.4 1.6430 # SOURCE2 1 0.0000 - bond_coeff @bond:f-s harmonic 233.3 1.6600 # SOUECE3 1 - bond_coeff @bond:f-s4 harmonic 282.4 1.5910 # SOURCE2 4 0.0065 - bond_coeff @bond:f-s6 harmonic 312.1 1.5560 # SOURCE2 5 0.0220 - bond_coeff @bond:f-sh harmonic 240.4 1.6490 # SOURCE3 1 0.0000 - bond_coeff @bond:f-ss harmonic 250.5 1.6340 # SOURCE3 3 0.0156 - bond_coeff @bond:hn-n1 harmonic 455.1 0.9860 # SOURCE2 1 0.0000 - bond_coeff @bond:hn-n2 harmonic 375.5 1.0290 # SOURCE3 108 0.0096 - bond_coeff @bond:hn-n3 harmonic 394.1 1.0180 # SOURCE3 157 0.0086 - bond_coeff @bond:hn-n harmonic 410.2 1.0090 # SOURCE3 149 0.0098 - bond_coeff @bond:hn-n4 harmonic 369.0 1.0330 # SOURCE3 264 0.0082 - bond_coeff @bond:hn-na harmonic 406.6 1.0110 # SOURCE3 46 0.0107 - bond_coeff @bond:hn-nh harmonic 401.2 1.0140 # SOURCE3 209 0.0091 - bond_coeff @bond:hn-no harmonic 385.6 1.0230 # SOURCE3 1 0.0000 - bond_coeff @bond:ho-o harmonic 357.9 0.9810 # SOURCE3 1 0.0000 - bond_coeff @bond:ho-oh harmonic 369.6 0.9740 # SOURCE3 367 0.0105 - bond_coeff @bond:hp-p2 harmonic 385.1 1.3360 # SOURCE3 87 0.1706 - bond_coeff @bond:hp-p3 harmonic 303.1 1.4090 # SOURCE3 101 0.0617 - bond_coeff @bond:hp-p4 harmonic 368.7 1.3490 # SOURCE3 17 0.1577 - bond_coeff @bond:hp-p5 harmonic 305.0 1.4070 # SOURCE3 7 0.0062 - bond_coeff @bond:hs-s harmonic 286.4 1.3530 # SOURCE3 1 0.0000 - bond_coeff @bond:hs-s4 harmonic 266.4 1.3750 # SOURCE3 5 0.0004 - bond_coeff @bond:hs-s6 harmonic 280.8 1.3590 # SOURCE3 5 0.0015 - bond_coeff @bond:hs-sh harmonic 302.2 1.3370 # SOURCE3 98 0.0486 - bond_coeff @bond:i-i harmonic 109.2 2.9170 # SOURCE1 1 0.0000 - bond_coeff @bond:i-n1 harmonic 302.1 2.0600 # SOUECE3 1 - bond_coeff @bond:i-n2 harmonic 182.6 2.3040 # SOURCE3 6 0.1186 - bond_coeff @bond:i-n harmonic 278.3 2.0980 # SOURCE3 5 0.0156 - bond_coeff @bond:i-n3 harmonic 231.8 2.1850 # SOURCE3 3 0.0437 - bond_coeff @bond:i-n4 harmonic 246.6 2.1550 # SOURCE3 3 0.0168 - bond_coeff @bond:i-na harmonic 260.5 2.1290 # SOURCE3 8 0.1276 - bond_coeff @bond:i-nh harmonic 249.2 2.1500 # SOURCE3 1 0.0000 - bond_coeff @bond:i-no harmonic 211.0 2.2310 # SOURCE3 1 0.0000 - bond_coeff @bond:i-o harmonic 323.8 1.9800 # SOUECE3 1 - bond_coeff @bond:i-oh harmonic 247.9 2.1010 # SOURCE3 2 0.0000 - bond_coeff @bond:i-os harmonic 233.6 2.1290 # SOURCE3 3 0.0146 - bond_coeff @bond:i-p2 harmonic 108.2 2.6430 # SOURCE3 6 0.0297 - bond_coeff @bond:i-p3 harmonic 123.6 2.5660 # SOURCE3 3 0.0016 - bond_coeff @bond:i-p4 harmonic 183.0 2.3520 # SOURCE3 4 0.2600 - bond_coeff @bond:i-p5 harmonic 117.3 2.5960 # SOURCE3 3 0.0143 - bond_coeff @bond:i-s harmonic 175.1 2.4300 # SOUECE3 1 - bond_coeff @bond:i-s4 harmonic 82.8 2.8700 # SOUECE3 1 - bond_coeff @bond:i-s6 harmonic 82.8 2.8700 # SOURCE3 1 0.0000 - bond_coeff @bond:i-sh harmonic 138.5 2.5600 # SOUECE3 1 - bond_coeff @bond:i-ss harmonic 135.9 2.5710 # SOURCE3 3 0.0065 - bond_coeff @bond:n1-n1 harmonic 1221.7 1.1240 # SOURCE1 19 0.0000 - bond_coeff @bond:n1-n2 harmonic 857.4 1.2160 # SOURCE1 19 0.0000 - bond_coeff @bond:n1-n3 harmonic 535.7 1.3500 # SOUECE3 1 - bond_coeff @bond:n1-n4 harmonic 518.2 1.3600 # SOUECE3 1 - bond_coeff @bond:n1-na harmonic 535.7 1.3500 # SOUECE3 1 - bond_coeff @bond:n1-nc harmonic 857.4 1.2160 # SOURCE1 38 0.0000 - bond_coeff @bond:n1-nd harmonic 857.4 1.2160 # SOURCE1 38 0.0000 - bond_coeff @bond:n1-ne harmonic 751.9 1.2520 # SOURCE2 1 0.0000 - bond_coeff @bond:n1-nf harmonic 751.9 1.2520 # SOURCE2 1 same_as_n1-ne - bond_coeff @bond:n1-nh harmonic 553.9 1.3400 # SOUECE3 1 - bond_coeff @bond:n1-no harmonic 454.8 1.4000 # SOUECE3 1 - bond_coeff @bond:n1-o harmonic 617.5 1.2770 # SOURCE3 5 0.0438 - bond_coeff @bond:n1-oh harmonic 569.8 1.3000 # SOUECE3 1 - bond_coeff @bond:n1-os harmonic 550.5 1.3100 # SOUECE3 1 - bond_coeff @bond:n1-p2 harmonic 358.8 1.6780 # SOURCE3 2 0.0282 - bond_coeff @bond:n1-p3 harmonic 376.7 1.6600 # SOUECE3 1 - bond_coeff @bond:n1-p4 harmonic 353.0 1.6800 # SOURCE3 0 - bond_coeff @bond:n1-p5 harmonic 482.7 1.5710 # SOURCE1 132 0.0000 - bond_coeff @bond:n1-s2 harmonic 604.3 1.4490 # SOURCE2 2 0.0010 - bond_coeff @bond:n1-s harmonic 328.7 1.6590 # SOURCE3 6 0.0789 - bond_coeff @bond:n1-s4 harmonic 336.8 1.6500 # SOUECE3 1 - bond_coeff @bond:n1-s6 harmonic 670.3 1.4160 # SOURCE2 2 0.0000 - bond_coeff @bond:n1-sh harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n1-ss harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n2-n2 harmonic 702.7 1.2710 # SOURCE3 27 0.0347 - bond_coeff @bond:n2-n3 harmonic 574.8 1.3290 # SOURCE2 1 0.0000 - bond_coeff @bond:n2-n4 harmonic 200.8 1.6790 # SOURCE3 7 0.3138 - bond_coeff @bond:n2-na harmonic 503.9 1.3685 # SOURCE4 18 0.0066 - bond_coeff @bond:n2-nc harmonic 743.9 1.2550 # SOURCE1 13 0.0000 - bond_coeff @bond:n2-nd harmonic 743.9 1.2550 # SOURCE1 13 same_as_n2_nc - bond_coeff @bond:n2-ne harmonic 685.5 1.2780 # SOURCE3 30 0.0302 - bond_coeff @bond:n2-nf harmonic 685.5 1.2780 # SOURCE3 30 same_as_n2-ne - bond_coeff @bond:n2-nh harmonic 525.1 1.3560 # SOURCE3 22 0.0300 - bond_coeff @bond:n2-no harmonic 231.9 1.6260 # SOURCE3 4 0.1933 - bond_coeff @bond:n2-o harmonic 789.9 1.2090 # SOURCE3 20 0.0344 - bond_coeff @bond:n2-oh harmonic 416.2 1.3940 # SOURCE1 67 0.0000 - bond_coeff @bond:n2-os harmonic 400.5 1.4060 # SOURCE3 10 0.0147 - bond_coeff @bond:n2-p2 harmonic 438.3 1.6050 # SOURCE3 35 0.0737 - bond_coeff @bond:n2-p3 harmonic 286.5 1.7640 # SOURCE3 7 0.0374 - bond_coeff @bond:n2-p4 harmonic 317.7 1.7240 # SOUECE3 1 - bond_coeff @bond:n2-p5 harmonic 445.8 1.5990 # SOURCE1 7 0.0000 - bond_coeff @bond:n2-pe harmonic 527.9 1.5400 # SOURCE3 20 0.1392 - bond_coeff @bond:n2-pf harmonic 527.9 1.5400 # SOURCE3 20 same_as_n2-pe - bond_coeff @bond:n2-s2 harmonic 499.0 1.5120 # SOURCE2 1 0.0000 - bond_coeff @bond:n2-s4 harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n2-s harmonic 458.1 1.5410 # SOURCE1 37 0.0000 - bond_coeff @bond:n2-s6 harmonic 444.6 1.5513 # SOURCE4 5 0.0011 - bond_coeff @bond:n2-sh harmonic 266.6 1.7380 # SOURCE3 5 0.0511 - bond_coeff @bond:n2-ss harmonic 331.4 1.6560 # SOURCE1 36 0.0000 - bond_coeff @bond:n3-n3 harmonic 383.6 1.4540 # SOURCE1 44 0.0000 - bond_coeff @bond:n3-n4 harmonic 434.9 1.4140 # SOURCE1 13 0.0000 - bond_coeff @bond:n3-na harmonic 426.7 1.4200 # SOURCE1 68 0.0000 - bond_coeff @bond:n3-nh harmonic 426.7 1.4200 # SOURCE1 68 0.0000 - bond_coeff @bond:n3-no harmonic 394.5 1.4450 # SOURCE3 3 0.0208 - bond_coeff @bond:n3-o harmonic 564.0 1.3030 # SOURCE3 4 0.1217 - bond_coeff @bond:n3-oh harmonic 413.5 1.3960 # SOURCE1 28 0.0000 - bond_coeff @bond:n3-os harmonic 359.6 1.4400 # SOURCE1 34 0.0315 - bond_coeff @bond:n3-p2 harmonic 366.6 1.6700 # SOUECE3 1 - bond_coeff @bond:n3-p3 harmonic 312.8 1.7300 # SOURCE1 40 0.0000 - bond_coeff @bond:n3-p4 harmonic 341.1 1.6970 # SOURCE1 88 0.0000 - bond_coeff @bond:n3-p5 harmonic 373.6 1.6630 # SOURCE1 501 0.0086 - bond_coeff @bond:n3-py harmonic 338.1 1.7003 # SOURCE4 6 0.0044 - bond_coeff @bond:n3-s harmonic 232.3 1.7920 # SOURCE3 3 0.0178 - bond_coeff @bond:n3-s4 harmonic 251.3 1.7610 # SOURCE3 6 0.0766 - bond_coeff @bond:n3-s6 harmonic 353.8 1.6320 # SOURCE1 99 0.0136 - bond_coeff @bond:n3-sh harmonic 265.9 1.7390 # SOURCE3 3 0.0154 - bond_coeff @bond:n3-ss harmonic 277.9 1.7220 # SOURCE3 5 0.0207 - bond_coeff @bond:n3-sy harmonic 297.3 1.6964 # SOURCE4 226 0.0081 - bond_coeff @bond:n4-n4 harmonic 349.9 1.4840 # SOURCE3 4 0.0089 - bond_coeff @bond:n4-na harmonic 407.0 1.4350 # SOURCE3 9 0.0390 - bond_coeff @bond:n4-nh harmonic 369.7 1.4660 # SOURCE3 5 0.0108 - bond_coeff @bond:n4-no harmonic 354.2 1.4800 # SOUECE3 1 - bond_coeff @bond:n4-o harmonic 463.6 1.3610 # SOURCE3 3 0.0041 - bond_coeff @bond:n4-oh harmonic 408.2 1.4000 # SOURCE3 3 0.0115 - bond_coeff @bond:n4-os harmonic 381.8 1.4210 # SOURCE3 5 0.0249 - bond_coeff @bond:n4-p2 harmonic 185.9 1.9420 # SOURCE3 10 0.0643 - bond_coeff @bond:n4-p3 harmonic 215.1 1.8800 # SOURCE3 5 0.0146 - bond_coeff @bond:n4-p4 harmonic 187.6 1.9380 # SOURCE3 1 0.0000 - bond_coeff @bond:n4-p5 harmonic 242.9 1.8300 # SOURCE3 5 0.0087 - bond_coeff @bond:n4-py harmonic 204.2 1.9020 # SOURCE3 4 0.0000 - bond_coeff @bond:n4-s harmonic 210.3 1.8320 # SOURCE3 3 0.0004 - bond_coeff @bond:n4-s4 harmonic 151.0 1.9720 # SOURCE3 3 0.0198 - bond_coeff @bond:n4-s6 harmonic 172.7 1.9140 # SOURCE3 5 0.0432 - bond_coeff @bond:n4-sh harmonic 221.5 1.8110 # SOURCE3 3 0.0027 - bond_coeff @bond:n4-ss harmonic 221.0 1.8120 # SOURCE3 5 0.0064 - bond_coeff @bond:na-na harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:na-nb harmonic 546.5 1.3440 # SOURCE4 5 0.0070 - bond_coeff @bond:na-nc harmonic 535.7 1.3500 # SOURCE3 152 0.0180 - bond_coeff @bond:na-nd harmonic 535.7 1.3500 # SOURCE3 152 0.0180 - bond_coeff @bond:na-nh harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:na-no harmonic 401.9 1.4390 # SOURCE3 9 0.0289 - bond_coeff @bond:na-o harmonic 644.3 1.2650 # SOURCE1 25 0.0347 - bond_coeff @bond:na-oh harmonic 412.2 1.3970 # SOURCE3 9 0.0217 - bond_coeff @bond:na-os harmonic 355.2 1.4440 # SOURCE3 45 0.0423 - bond_coeff @bond:na-p2 harmonic 297.8 1.7490 # SOURCE3 11 0.0192 - bond_coeff @bond:na-p3 harmonic 288.0 1.7620 # SOURCE3 8 0.0113 - bond_coeff @bond:na-p4 harmonic 492.4 1.5640 # SOURCE3 5 0.2161 - bond_coeff @bond:na-p5 harmonic 325.3 1.7150 # SOURCE3 11 0.0238 - bond_coeff @bond:na-pc harmonic 311.1 1.7320 # SOURCE3 81 0.0207 - bond_coeff @bond:na-pd harmonic 311.1 1.7320 # SOURCE3 81 same_as_na-pc - bond_coeff @bond:na-py harmonic 327.8 1.7120 # SOURCE3 2 0.0000 - bond_coeff @bond:na-s harmonic 248.7 1.7650 # SOURCE3 8 0.0095 - bond_coeff @bond:na-s4 harmonic 231.7 1.7930 # SOURCE3 10 0.0421 - bond_coeff @bond:na-s6 harmonic 274.3 1.7270 # SOURCE3 10 0.0201 - bond_coeff @bond:na-sh harmonic 278.6 1.7210 # SOURCE3 9 0.0113 - bond_coeff @bond:na-ss harmonic 270.1 1.7330 # SOURCE3 38 0.0412 - bond_coeff @bond:na-sy harmonic 274.3 1.7270 # SOURCE3 1 - bond_coeff @bond:nb-nb harmonic 550.2 1.3420 # SOURCE1 15 0.0314 - bond_coeff @bond:nb-pb harmonic 461.1 1.5870 # SOURCE1 162 0.0091 - bond_coeff @bond:nc-nc harmonic 486.8 1.3790 # SOURCE3 9 0.0164 - bond_coeff @bond:nc-nd harmonic 602.9 1.3150 # SOURCE3 9 0.0221 - bond_coeff @bond:nc-os harmonic 414.9 1.3950 # SOURCE1 46 0.0188 - bond_coeff @bond:nc-ss harmonic 433.5 1.5600 # SOURCE1 74 0.0000 - bond_coeff @bond:nc-sy harmonic 439.8 1.5550 # SOURCE3 2 - bond_coeff @bond:nd-nd harmonic 486.8 1.3790 # SOURCE3 9 0.0164 - bond_coeff @bond:nd-os harmonic 414.9 1.3950 # SOURCE1 46 0.0188 - bond_coeff @bond:nd-ss harmonic 433.5 1.5600 # SOURCE1 74 0.0000 - bond_coeff @bond:nd-sy harmonic 439.8 1.5550 # SOURCE3 2 - bond_coeff @bond:ne-ne harmonic 355.3 1.4790 # SOURCE3 19 0.1705 - bond_coeff @bond:ne-nf harmonic 721.6 1.2635 # SOURCE4 25 0.0034 - bond_coeff @bond:ne-o harmonic 736.4 1.2280 # SOURCE3 40 0.0255 - bond_coeff @bond:ne-p2 harmonic 493.9 1.5630 # SOURCE3 14 0.1325 - bond_coeff @bond:ne-pe harmonic 327.8 1.7120 # SOURCE3 28 0.1076 - bond_coeff @bond:ne-px harmonic 336.6 1.7020 # SOURCE3 11 0.0883 - bond_coeff @bond:ne-py harmonic 425.4 1.6157 # SOURCE4 10 0.0094 - bond_coeff @bond:ne-s harmonic 463.5 1.5370 # SOURCE3 22 0.1708 - bond_coeff @bond:ne-sx harmonic 207.3 1.8380 # SOURCE3 7 0.1060 - bond_coeff @bond:ne-sy harmonic 257.1 1.7520 # SOURCE3 7 0.0814 - bond_coeff @bond:nf-nf harmonic 355.3 1.4790 # SOURCE3 19 same_as_ne-ne - bond_coeff @bond:nf-o harmonic 736.4 1.2280 # SOURCE3 40 same_as_ne-o - bond_coeff @bond:nf-p2 harmonic 493.9 1.5630 # SOURCE3 14 same_as_ne-p2 - bond_coeff @bond:nf-pf harmonic 327.8 1.7120 # SOURCE3 28 same_as_ne-pe - bond_coeff @bond:nf-px harmonic 336.6 1.7020 # SOURCE3 11 same_as_ne-px - bond_coeff @bond:nf-py harmonic 425.4 1.6157 # SOURCE4 10 same_as_ne-py - bond_coeff @bond:nf-s harmonic 463.5 1.5370 # SOURCE3 22 same_as_ne-s - bond_coeff @bond:nf-sx harmonic 207.3 1.8380 # SOURCE3 7 same_as_ne-sx - bond_coeff @bond:nf-sy harmonic 257.1 1.7520 # SOURCE3 7 same_as_ne-sy - bond_coeff @bond:nh-nh harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:nh-no harmonic 477.4 1.3850 # SOURCE4 7 0.0036 - bond_coeff @bond:nh-o harmonic 596.2 1.2870 # SOURCE3 3 0.0450 - bond_coeff @bond:nh-oh harmonic 389.9 1.4144 # SOURCE4 19 0.0064 - bond_coeff @bond:nh-os harmonic 387.8 1.4161 # SOURCE4 6 0.0039 - bond_coeff @bond:nh-p2 harmonic 357.8 1.6790 # SOURCE3 17 0.0872 - bond_coeff @bond:nh-p3 harmonic 312.8 1.7300 # SOURCE3 3 0.0016 - bond_coeff @bond:nh-p4 harmonic 333.1 1.7060 # SOURCE3 3 0.0008 - bond_coeff @bond:nh-p5 harmonic 365.6 1.6710 # SOURCE3 3 0.0007 - bond_coeff @bond:nh-s harmonic 237.0 1.7840 # SOURCE3 3 0.0076 - bond_coeff @bond:nh-s4 harmonic 259.1 1.7490 # SOURCE3 3 0.0203 - bond_coeff @bond:nh-s6 harmonic 297.2 1.6965 # SOURCE4 33 0.0062 - bond_coeff @bond:nh-sh harmonic 288.3 1.7080 # SOURCE3 1 0.0000 - bond_coeff @bond:nh-ss harmonic 288.3 1.7080 # SOURCE1 52 0.0015 - bond_coeff @bond:nh-sy harmonic 283.5 1.7144 # SOURCE4 80 0.0066 - bond_coeff @bond:n-n1 harmonic 553.9 1.3400 # SOUECE3 1 - bond_coeff @bond:n-n2 harmonic 499.7 1.3710 # SOURCE3 9 0.0200 - bond_coeff @bond:n-n3 harmonic 443.3 1.4080 # SOURCE3 5 0.0087 - bond_coeff @bond:n-n4 harmonic 410.8 1.4320 # SOURCE3 5 0.0098 - bond_coeff @bond:n-n harmonic 469.7 1.3900 # SOURCE3 5 0.0038 - bond_coeff @bond:n-na harmonic 486.8 1.3790 # SOURCE3 11 0.0071 - bond_coeff @bond:n-nc harmonic 523.7 1.3568 # CORR 76 - bond_coeff @bond:n-nd harmonic 523.7 1.3568 # CORR 76 - bond_coeff @bond:n-nh harmonic 451.2 1.4025 # SOURCE4 20 0.0074 - bond_coeff @bond:n-no harmonic 381.2 1.4560 # SOURCE3 4 0.0327 - bond_coeff @bond:n-o harmonic 646.6 1.2640 # SOURCE3 9 0.0381 - bond_coeff @bond:n-oh harmonic 395.4 1.4100 # SOURCE3 6 0.0106 - bond_coeff @bond:no-no harmonic 138.3 1.8240 # SOURCE3 1 0.0000 - bond_coeff @bond:no-o harmonic 761.2 1.2190 # SOURCE1 1838 0.0049 - bond_coeff @bond:no-oh harmonic 400.5 1.4060 # SOURCE2 1 0.0000 - bond_coeff @bond:no-os harmonic 379.5 1.4229 # SOURCE4 53 0.0076 - bond_coeff @bond:no-p2 harmonic 306.3 1.7380 # SOURCE3 10 0.2231 - bond_coeff @bond:no-p3 harmonic 234.7 1.8440 # SOURCE3 3 0.0005 - bond_coeff @bond:no-p4 harmonic 220.4 1.8700 # SOURCE3 3 0.0006 - bond_coeff @bond:no-p5 harmonic 240.5 1.8340 # SOURCE3 4 0.0020 - bond_coeff @bond:no-s harmonic 263.8 1.7420 # SOURCE3 2 0.0000 - bond_coeff @bond:n-os harmonic 395.0 1.4103 # SOURCE4 30 0.0112 - bond_coeff @bond:no-s4 harmonic 143.0 1.9960 # SOURCE3 3 0.0313 - bond_coeff @bond:no-s6 harmonic 149.6 1.9760 # SOURCE3 3 0.0520 - bond_coeff @bond:no-sh harmonic 225.4 1.8040 # SOURCE3 1 0.0000 - bond_coeff @bond:no-ss harmonic 212.4 1.8280 # SOURCE3 3 0.0244 - bond_coeff @bond:n-p2 harmonic 310.3 1.7330 # SOURCE3 8 0.0217 - bond_coeff @bond:n-p3 harmonic 282.2 1.7700 # SOURCE3 9 0.0118 - bond_coeff @bond:n-p4 harmonic 309.5 1.7340 # SOURCE3 1 0.0000 - bond_coeff @bond:n-p5 harmonic 331.3 1.7080 # SOURCE4 6 0.0022 - bond_coeff @bond:n-pc harmonic 304.8 1.7400 # SOURCE3 3 0.0010 - bond_coeff @bond:n-pd harmonic 304.8 1.7400 # SOURCE3 3 same_as_n-pc - bond_coeff @bond:n-s harmonic 247.5 1.7670 # SOURCE3 3 0.0011 - bond_coeff @bond:n-s4 harmonic 238.2 1.7820 # SOURCE3 4 0.0214 - bond_coeff @bond:n-s6 harmonic 283.0 1.7151 # SOURCE4 13 0.0138 - bond_coeff @bond:n-sh harmonic 273.6 1.7280 # SOURCE3 4 0.0128 - bond_coeff @bond:n-ss harmonic 281.6 1.7170 # SOURCE3 7 0.0133 - bond_coeff @bond:n-sy harmonic 282.9 1.7152 # SOURCE4 51 0.0079 - bond_coeff @bond:oh-oh harmonic 340.5 1.4690 # SOURCE3 1 0.0000 - bond_coeff @bond:oh-os harmonic 355.8 1.4547 # SOURCE4 19 0.0050 - bond_coeff @bond:oh-p2 harmonic 316.8 1.6300 # SOURCE3 8 0.0916 - bond_coeff @bond:oh-p3 harmonic 278.8 1.6770 # SOURCE3 3 0.0148 - bond_coeff @bond:oh-p4 harmonic 307.4 1.6410 # SOURCE3 4 0.0092 - bond_coeff @bond:oh-p5 harmonic 321.2 1.6250 # SOURCE3 92 0.0451 - bond_coeff @bond:oh-py harmonic 332.1 1.6130 # SOURCE3 79 0.0138 - bond_coeff @bond:oh-s harmonic 190.0 1.8120 # SOURCE3 2 0.0000 - bond_coeff @bond:oh-s4 harmonic 256.3 1.6954 # SOURCE4 10 0.0091 - bond_coeff @bond:oh-s6 harmonic 344.1 1.5880 # SOURCE3 13 0.0091 - bond_coeff @bond:oh-sh harmonic 258.6 1.6920 # SOURCE3 2 0.0003 - bond_coeff @bond:oh-ss harmonic 265.6 1.6820 # SOURCE3 4 0.0131 - bond_coeff @bond:oh-sy harmonic 290.4 1.6490 # SOURCE4 33 0.0044 - bond_coeff @bond:o-o harmonic 384.3 1.4300 # SOURCE3 2 0.0500 - bond_coeff @bond:o-oh harmonic 294.6 1.5170 # SOURCE3 2 0.0000 - bond_coeff @bond:o-os harmonic 306.3 1.5040 # SOURCE3 3 0.0117 - bond_coeff @bond:o-p2 harmonic 449.7 1.5080 # SOURCE3 17 0.0306 - bond_coeff @bond:o-p3 harmonic 440.4 1.5150 # SOURCE3 35 0.0297 - bond_coeff @bond:o-p4 harmonic 456.4 1.5030 # SOURCE3 42 0.0749 - bond_coeff @bond:o-p5 harmonic 487.7 1.4810 # SOURCE1 263 0.0205 - bond_coeff @bond:o-pe harmonic 432.6 1.5210 # SOURCE3 20 0.0171 - bond_coeff @bond:o-pf harmonic 432.6 1.5210 # SOURCE3 20 same_as_o-pe - bond_coeff @bond:o-px harmonic 459.2 1.5010 # SOURCE3 37 0.0160 - bond_coeff @bond:o-py harmonic 477.5 1.4880 # SOURCE3 63 0.0091 - bond_coeff @bond:o-s harmonic 194.8 1.8020 # SOURCE3 2 0.0000 - bond_coeff @bond:o-s2 harmonic 333.6 1.5990 # SOURCE3 3 0.0707 - bond_coeff @bond:o-s4 harmonic 448.7 1.4970 # SOURCE1 90 0.0000 - bond_coeff @bond:o-s6 harmonic 541.1 1.4360 # SOURCE1 1038 0.0128 - bond_coeff @bond:o-sh harmonic 328.0 1.6050 # SOURCE3 2 0.0000 - bond_coeff @bond:os-os harmonic 343.6 1.4660 # SOURCE1 20 0.0067 - bond_coeff @bond:os-p2 harmonic 371.9 1.5730 # SOURCE1 16 0.0000 - bond_coeff @bond:os-p3 harmonic 272.2 1.6860 # SOURCE3 6 0.0201 - bond_coeff @bond:os-p4 harmonic 311.6 1.6360 # SOURCE3 4 0.0057 - bond_coeff @bond:os-p5 harmonic 342.5 1.6020 # SOURCE1 248 0.0400 - bond_coeff @bond:os-py harmonic 328.5 1.6170 # SOURCE3 17 0.0139 - bond_coeff @bond:os-s harmonic 195.8 1.8000 # SOURCE3 3 0.0052 - bond_coeff @bond:o-ss harmonic 398.5 1.5370 # SOURCE3 3 0.0501 - bond_coeff @bond:os-s4 harmonic 253.9 1.6990 # SOURCE3 8 0.0223 - bond_coeff @bond:os-s6 harmonic 355.0 1.5770 # SOURCE1 75 0.0030 - bond_coeff @bond:os-sh harmonic 273.6 1.6710 # SOURCE3 3 0.0106 - bond_coeff @bond:os-ss harmonic 250.5 1.7040 # SOURCE3 9 0.0277 - bond_coeff @bond:os-sy harmonic 253.9 1.6990 # SOURCE3 1 0.0000 - bond_coeff @bond:o-sx harmonic 434.2 1.5080 # SOURCE3 40 0.0130 - bond_coeff @bond:o-sy harmonic 493.0 1.4660 # SOURCE3 92 0.0114 - bond_coeff @bond:p2-p2 harmonic 490.3 1.7860 # SOURCE3 25 0.3488 - bond_coeff @bond:p2-p3 harmonic 211.9 2.1520 # SOURCE3 9 0.1777 - bond_coeff @bond:p2-p4 harmonic 200.4 2.1790 # SOUECE3 1 - bond_coeff @bond:p2-p5 harmonic 199.9 2.1800 # SOUECE3 1 - bond_coeff @bond:p2-pe harmonic 401.6 1.8670 # SOURCE3 16 0.3571 - bond_coeff @bond:p2-pf harmonic 401.6 1.8670 # SOURCE3 16 same_as_p2-pe - bond_coeff @bond:p2-s harmonic 361.6 1.7720 # SOURCE3 26 0.3014 - bond_coeff @bond:p2-s4 harmonic 139.4 2.1900 # SOUECE3 1 - bond_coeff @bond:p2-s6 harmonic 142.3 2.1800 # SOUECE3 1 - bond_coeff @bond:p2-sh harmonic 224.0 1.9710 # SOURCE3 10 0.2829 - bond_coeff @bond:p2-ss harmonic 226.6 1.9660 # SOURCE3 10 0.2739 - bond_coeff @bond:p3-p3 harmonic 186.5 2.2140 # SOURCE1 41 0.0000 - bond_coeff @bond:p3-p4 harmonic 185.7 2.2160 # SOURCE3 3 0.0011 - bond_coeff @bond:p3-p5 harmonic 186.9 2.2130 # SOURCE3 9 0.0265 - bond_coeff @bond:p3-s harmonic 179.7 2.0700 # SOUECE3 1 - bond_coeff @bond:p3-s4 harmonic 173.2 2.0870 # SOURCE3 8 0.2235 - bond_coeff @bond:p3-s6 harmonic 176.9 2.0770 # SOURCE3 11 0.1420 - bond_coeff @bond:p3-sh harmonic 157.3 2.1320 # SOURCE3 3 0.0078 - bond_coeff @bond:p3-ss harmonic 161.0 2.1210 # SOURCE3 3 0.0059 - bond_coeff @bond:p4-p4 harmonic 273.1 2.0340 # SOURCE1 1 0.0000 - bond_coeff @bond:p4-p5 harmonic 178.0 2.2370 # SOUECE3 1 - bond_coeff @bond:p4-s harmonic 152.7 2.1460 # SOURCE3 5 0.0601 - bond_coeff @bond:p4-s4 harmonic 123.2 2.2510 # SOUECE3 1 - bond_coeff @bond:p4-s6 harmonic 118.9 2.2690 # SOUECE3 1 - bond_coeff @bond:p4-sh harmonic 163.1 2.1150 # SOURCE3 4 0.0008 - bond_coeff @bond:p4-ss harmonic 167.0 2.1040 # SOURCE3 4 0.0044 - bond_coeff @bond:p5-p5 harmonic 261.4 2.0540 # SOURCE1 1 0.0000 - bond_coeff @bond:p5-s harmonic 250.8 1.9220 # SOURCE1 89 0.0140 - bond_coeff @bond:p5-s4 harmonic 191.9 2.0400 # SOUECE3 1 - bond_coeff @bond:p5-s6 harmonic 191.9 2.0400 # SOUECE3 1 - bond_coeff @bond:p5-sh harmonic 175.0 2.0820 # SOURCE3 3 0.0035 - bond_coeff @bond:p5-ss harmonic 163.1 2.1149 # SOURCE4 24 0.0106 - bond_coeff @bond:pe-pe harmonic 240.7 2.0920 # SOURCE3 7 0.1369 - bond_coeff @bond:pe-pf harmonic 260.8 2.0550 # SOURCE3 1 0.0000 - bond_coeff @bond:pe-px harmonic 291.4 2.0050 # SOURCE3 12 0.2609 - bond_coeff @bond:pe-py harmonic 278.6 2.0250 # SOURCE3 12 0.2617 - bond_coeff @bond:pe-s harmonic 374.7 1.7580 # SOURCE3 31 0.3197 - bond_coeff @bond:pe-sx harmonic 145.9 2.1680 # SOURCE3 9 0.1743 - bond_coeff @bond:pe-sy harmonic 133.0 2.2130 # SOURCE3 6 0.0127 - bond_coeff @bond:pf-pf harmonic 240.7 2.0920 # SOURCE3 7 same_as_pe-pe - bond_coeff @bond:pf-px harmonic 291.4 2.0050 # SOURCE3 12 same_as_pe-px - bond_coeff @bond:pf-py harmonic 278.6 2.0250 # SOURCE3 12 same_as_pe-py - bond_coeff @bond:pf-s harmonic 374.7 1.7580 # SOURCE3 31 same_as_pe-s - bond_coeff @bond:pf-sx harmonic 145.9 2.1680 # SOURCE3 9 same_as_pe-sx - bond_coeff @bond:pf-sy harmonic 133.0 2.2130 # SOURCE3 6 same_as_pe-sy - bond_coeff @bond:px-py harmonic 192.3 2.1990 # SOURCE3 5 0.0238 - bond_coeff @bond:px-sx harmonic 125.4 2.2420 # SOURCE3 3 0.0119 - bond_coeff @bond:px-sy harmonic 123.7 2.2490 # SOURCE3 3 0.0272 - bond_coeff @bond:py-py harmonic 197.5 2.1860 # SOURCE3 8 0.0132 - bond_coeff @bond:py-sx harmonic 121.2 2.2590 # SOURCE3 7 0.0603 - bond_coeff @bond:py-sy harmonic 141.7 2.1820 # SOURCE3 5 0.0047 - bond_coeff @bond:s4-s4 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s4-s6 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s4-sh harmonic 125.7 2.1680 # SOURCE3 3 0.0227 - bond_coeff @bond:s4-ss harmonic 126.2 2.1660 # SOURCE3 5 0.0247 - bond_coeff @bond:s6-s6 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s6-sh harmonic 142.6 2.1080 # SOURCE3 3 0.0144 - bond_coeff @bond:s6-ss harmonic 139.6 2.1180 # SOURCE3 5 0.0209 - bond_coeff @bond:sh-sh harmonic 158.9 2.0580 # SOURCE2 1 0.0000 - bond_coeff @bond:sh-ss harmonic 155.8 2.0670 # SOURCE3 3 0.0029 - bond_coeff @bond:s-s harmonic 169.0 2.0300 # SOURCE3 1 0.0000 - bond_coeff @bond:s-s2 harmonic 229.2 1.8970 # SOURCE1 5 0.0000 - bond_coeff @bond:s-s4 harmonic 152.8 2.0760 # SOURCE3 4 0.0345 - bond_coeff @bond:s-s6 harmonic 166.0 2.0380 # SOURCE3 3 0.0311 - bond_coeff @bond:s-sh harmonic 142.0 2.1100 # SOURCE3 2 0.0000 - bond_coeff @bond:s-ss harmonic 148.5 2.0890 # SOURCE3 1 0.0000 - bond_coeff @bond:ss-ss harmonic 161.7 2.0500 # SOURCE1 225 0.0015 - bond_coeff @bond:sx-sx harmonic 80.9 2.3910 # SOURCE3 3 0.0185 - bond_coeff @bond:sx-sy harmonic 105.3 2.2550 # SOURCE3 5 0.0737 - bond_coeff @bond:sy-sy harmonic 106.4 2.2500 # SOURCE3 3 0.0289 - bond_coeff @bond:br-cd harmonic 277.6 1.8847 # NEW 39 - bond_coeff @bond:c1-cf harmonic 607.4 1.3153 # NEW 6 - bond_coeff @bond:cd-f harmonic 368.6 1.3401 # NEW 24 - bond_coeff @bond:cd-n4 harmonic 299.0 1.4930 # NEW 7 - bond_coeff @bond:cd-nf harmonic 427.4 1.3790 # NEW 30 - bond_coeff @bond:cd-no harmonic 367.4 1.4262 # NEW 133 - bond_coeff @bond:cd-sh harmonic 257.9 1.7681 # NEW 8 - bond_coeff @bond:cd-sx harmonic 231.3 1.8113 # NEW 16 - bond_coeff @bond:cc-cy harmonic 330.9 1.5054 # NEW 10 - bond_coeff @bond:cf-cl harmonic 292.6 1.7671 # NEW 24 - bond_coeff @bond:cf-cx harmonic 337.0 1.4993 # NEW 5 - bond_coeff @bond:cf-cy harmonic 323.0 1.5135 # NEW 17 - bond_coeff @bond:cf-na harmonic 373.8 1.4207 # NEW 5 - bond_coeff @bond:cf-ss harmonic 243.6 1.7906 # NEW 10 - bond_coeff @bond:cq-na harmonic 420.5 1.3840 # NEW 7 - bond_coeff @bond:cq-nb harmonic 486.7 1.3398 # NEW 70 - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:ow-hw @atom:ow @atom:hw - @bond:hw-hw @atom:hw @atom:hw - @bond:br-br @atom:br @atom:br - @bond:br-c1 @atom:br @atom:c1 - @bond:br-c2 @atom:br @atom:c2 - @bond:br-c @atom:br @atom:c - @bond:br-c3 @atom:br @atom:c3 - @bond:br-ca @atom:br @atom:ca - @bond:br-cc @atom:br @atom:cc - @bond:br-cx @atom:br @atom:cx - @bond:br-i @atom:br @atom:i - @bond:br-n1 @atom:br @atom:n1 - @bond:br-n2 @atom:br @atom:n2 - @bond:br-n @atom:br @atom:n - @bond:br-n3 @atom:br @atom:n3 - @bond:br-n4 @atom:br @atom:n4 - @bond:br-na @atom:br @atom:na - @bond:br-nh @atom:br @atom:nh - @bond:br-no @atom:br @atom:no - @bond:br-o @atom:br @atom:o - @bond:br-oh @atom:br @atom:oh - @bond:br-os @atom:br @atom:os - @bond:br-p2 @atom:br @atom:p2 - @bond:br-p3 @atom:br @atom:p3 - @bond:br-p4 @atom:br @atom:p4 - @bond:br-p5 @atom:br @atom:p5 - @bond:br-s @atom:br @atom:s - @bond:br-s4 @atom:br @atom:s4 - @bond:br-s6 @atom:br @atom:s6 - @bond:br-sh @atom:br @atom:sh - @bond:br-ss @atom:br @atom:ss - @bond:c1-c1 @atom:c1 @atom:c1 - @bond:c1-c2 @atom:c1 @atom:c2 - @bond:c1-c3 @atom:c1 @atom:c3 - @bond:c1-ca @atom:c1 @atom:ca - @bond:c1-ce @atom:c1 @atom:ce - @bond:c1-cg @atom:c1 @atom:cg - @bond:c1-ch @atom:c1 @atom:ch - @bond:c1-cl @atom:c1 @atom:cl - @bond:c1-cx @atom:c1 @atom:cx - @bond:c1-f @atom:c1 @atom:f - @bond:c1-ha @atom:c1 @atom:ha - @bond:c1-hc @atom:c1 @atom:hc - @bond:c1-i @atom:c1 @atom:i - @bond:c1-n1 @atom:c1 @atom:n1 - @bond:c1-n2 @atom:c1 @atom:n2 - @bond:c1-n3 @atom:c1 @atom:n3 - @bond:c1-n4 @atom:c1 @atom:n4 - @bond:c1-n @atom:c1 @atom:n - @bond:c1-na @atom:c1 @atom:na - @bond:c1-ne @atom:c1 @atom:ne - @bond:c1-nf @atom:c1 @atom:nf - @bond:c1-nh @atom:c1 @atom:nh - @bond:c1-no @atom:c1 @atom:no - @bond:c1-o @atom:c1 @atom:o - @bond:c1-oh @atom:c1 @atom:oh - @bond:c1-os @atom:c1 @atom:os - @bond:c1-p2 @atom:c1 @atom:p2 - @bond:c1-p3 @atom:c1 @atom:p3 - @bond:c1-p4 @atom:c1 @atom:p4 - @bond:c1-p5 @atom:c1 @atom:p5 - @bond:c1-s2 @atom:c1 @atom:s2 - @bond:c1-s @atom:c1 @atom:s - @bond:c1-s4 @atom:c1 @atom:s4 - @bond:c1-s6 @atom:c1 @atom:s6 - @bond:c1-sh @atom:c1 @atom:sh - @bond:c1-ss @atom:c1 @atom:ss - @bond:c2-c2 @atom:c2 @atom:c2 - @bond:c2-c3 @atom:c2 @atom:c3 - @bond:c2-ca @atom:c2 @atom:ca - @bond:c2-cc @atom:c2 @atom:cc - @bond:c2-cd @atom:c2 @atom:cd - @bond:c2-ce @atom:c2 @atom:ce - @bond:c2-cf @atom:c2 @atom:cf - @bond:c2-cl @atom:c2 @atom:cl - @bond:c2-cu @atom:c2 @atom:cu - @bond:c2-cx @atom:c2 @atom:cx - @bond:c2-cy @atom:c2 @atom:cy - @bond:c2-f @atom:c2 @atom:f - @bond:c2-h4 @atom:c2 @atom:h4 - @bond:c2-h5 @atom:c2 @atom:h5 - @bond:c2-ha @atom:c2 @atom:ha - @bond:c2-hc @atom:c2 @atom:hc - @bond:c2-hx @atom:c2 @atom:hx - @bond:c2-i @atom:c2 @atom:i - @bond:c2-n1 @atom:c2 @atom:n1 - @bond:c2-n2 @atom:c2 @atom:n2 - @bond:c2-n3 @atom:c2 @atom:n3 - @bond:c2-n @atom:c2 @atom:n - @bond:c2-n4 @atom:c2 @atom:n4 - @bond:c2-na @atom:c2 @atom:na - @bond:c2-nc @atom:c2 @atom:nc - @bond:c2-nd @atom:c2 @atom:nd - @bond:c2-ne @atom:c2 @atom:ne - @bond:c2-nf @atom:c2 @atom:nf - @bond:c2-nh @atom:c2 @atom:nh - @bond:c2-no @atom:c2 @atom:no - @bond:c2-o @atom:c2 @atom:o - @bond:c2-oh @atom:c2 @atom:oh - @bond:c2-os @atom:c2 @atom:os - @bond:c2-p2 @atom:c2 @atom:p2 - @bond:c2-p3 @atom:c2 @atom:p3 - @bond:c2-p4 @atom:c2 @atom:p4 - @bond:c2-p5 @atom:c2 @atom:p5 - @bond:c2-pe @atom:c2 @atom:pe - @bond:c2-pf @atom:c2 @atom:pf - @bond:c2-s2 @atom:c2 @atom:s2 - @bond:c2-s @atom:c2 @atom:s - @bond:c2-s4 @atom:c2 @atom:s4 - @bond:c2-s6 @atom:c2 @atom:s6 - @bond:c2-sh @atom:c2 @atom:sh - @bond:c2-ss @atom:c2 @atom:ss - @bond:c3-c3 @atom:c3 @atom:c3 - @bond:c3-ca @atom:c3 @atom:ca - @bond:c3-cc @atom:c3 @atom:cc - @bond:c3-cd @atom:c3 @atom:cd - @bond:c3-ce @atom:c3 @atom:ce - @bond:c3-cf @atom:c3 @atom:cf - @bond:c3-cl @atom:c3 @atom:cl - @bond:c3-cu @atom:c3 @atom:cu - @bond:c3-cv @atom:c3 @atom:cv - @bond:c3-cx @atom:c3 @atom:cx - @bond:c3-cy @atom:c3 @atom:cy - @bond:c3-f @atom:c3 @atom:f - @bond:c3-h1 @atom:c3 @atom:h1 - @bond:c3-h2 @atom:c3 @atom:h2 - @bond:c3-h3 @atom:c3 @atom:h3 - @bond:c3-hc @atom:c3 @atom:hc - @bond:c3-hx @atom:c3 @atom:hx - @bond:c3-i @atom:c3 @atom:i - @bond:c3-n1 @atom:c3 @atom:n1 - @bond:c3-n2 @atom:c3 @atom:n2 - @bond:c3-n @atom:c3 @atom:n - @bond:c3-n3 @atom:c3 @atom:n3 - @bond:c3-n4 @atom:c3 @atom:n4 - @bond:c3-na @atom:c3 @atom:na - @bond:c3-nc @atom:c3 @atom:nc - @bond:c3-nd @atom:c3 @atom:nd - @bond:c3-nh @atom:c3 @atom:nh - @bond:c3-no @atom:c3 @atom:no - @bond:c3-o @atom:c3 @atom:o - @bond:c3-oh @atom:c3 @atom:oh - @bond:c3-os @atom:c3 @atom:os - @bond:c3-p2 @atom:c3 @atom:p2 - @bond:c3-p3 @atom:c3 @atom:p3 - @bond:c3-p4 @atom:c3 @atom:p4 - @bond:c3-p5 @atom:c3 @atom:p5 - @bond:c3-px @atom:c3 @atom:px - @bond:c3-py @atom:c3 @atom:py - @bond:c3-s @atom:c3 @atom:s - @bond:c3-s4 @atom:c3 @atom:s4 - @bond:c3-s6 @atom:c3 @atom:s6 - @bond:c3-sh @atom:c3 @atom:sh - @bond:c3-ss @atom:c3 @atom:ss - @bond:c3-sx @atom:c3 @atom:sx - @bond:c3-sy @atom:c3 @atom:sy - @bond:ca-ca @atom:ca @atom:ca - @bond:ca-cc @atom:ca @atom:cc - @bond:ca-cd @atom:ca @atom:cd - @bond:ca-ce @atom:ca @atom:ce - @bond:ca-cf @atom:ca @atom:cf - @bond:ca-cg @atom:ca @atom:cg - @bond:ca-ch @atom:ca @atom:ch - @bond:ca-cl @atom:ca @atom:cl - @bond:ca-cp @atom:ca @atom:cp - @bond:ca-cq @atom:ca @atom:cq - @bond:ca-cx @atom:ca @atom:cx - @bond:ca-cy @atom:ca @atom:cy - @bond:ca-f @atom:ca @atom:f - @bond:ca-h4 @atom:ca @atom:h4 - @bond:ca-h5 @atom:ca @atom:h5 - @bond:ca-ha @atom:ca @atom:ha - @bond:ca-i @atom:ca @atom:i - @bond:ca-n1 @atom:ca @atom:n1 - @bond:ca-n2 @atom:ca @atom:n2 - @bond:ca-n @atom:ca @atom:n - @bond:ca-n4 @atom:ca @atom:n4 - @bond:ca-na @atom:ca @atom:na - @bond:ca-nb @atom:ca @atom:nb - @bond:ca-nc @atom:ca @atom:nc - @bond:ca-nd @atom:ca @atom:nd - @bond:ca-ne @atom:ca @atom:ne - @bond:ca-nf @atom:ca @atom:nf - @bond:ca-nh @atom:ca @atom:nh - @bond:ca-no @atom:ca @atom:no - @bond:ca-o @atom:ca @atom:o - @bond:ca-oh @atom:ca @atom:oh - @bond:ca-os @atom:ca @atom:os - @bond:ca-p2 @atom:ca @atom:p2 - @bond:ca-p3 @atom:ca @atom:p3 - @bond:ca-p4 @atom:ca @atom:p4 - @bond:ca-p5 @atom:ca @atom:p5 - @bond:ca-pe @atom:ca @atom:pe - @bond:ca-pf @atom:ca @atom:pf - @bond:ca-px @atom:ca @atom:px - @bond:ca-py @atom:ca @atom:py - @bond:ca-s @atom:ca @atom:s - @bond:ca-s4 @atom:ca @atom:s4 - @bond:ca-s6 @atom:ca @atom:s6 - @bond:ca-sh @atom:ca @atom:sh - @bond:ca-ss @atom:ca @atom:ss - @bond:ca-sx @atom:ca @atom:sx - @bond:ca-sy @atom:ca @atom:sy - @bond:c-c1 @atom:c @atom:c1 - @bond:c-c2 @atom:c @atom:c2 - @bond:c-c @atom:c @atom:c - @bond:c-c3 @atom:c @atom:c3 - @bond:c-ca @atom:c @atom:ca - @bond:c-cc @atom:c @atom:cc - @bond:cc-cc @atom:cc @atom:cc - @bond:cc-cd @atom:cc @atom:cd - @bond:cc-ce @atom:cc @atom:ce - @bond:cc-cf @atom:cc @atom:cf - @bond:cc-cg @atom:cc @atom:cg - @bond:cc-ch @atom:cc @atom:ch - @bond:cc-cl @atom:cc @atom:cl - @bond:cc-cx @atom:cc @atom:cx - @bond:c-cd @atom:c @atom:cd - @bond:c-ce @atom:c @atom:ce - @bond:c-cf @atom:c @atom:cf - @bond:cc-f @atom:cc @atom:f - @bond:c-cg @atom:c @atom:cg - @bond:c-ch @atom:c @atom:ch - @bond:cc-h4 @atom:cc @atom:h4 - @bond:cc-h5 @atom:cc @atom:h5 - @bond:cc-ha @atom:cc @atom:ha - @bond:c-cl @atom:c @atom:cl - @bond:cc-n2 @atom:cc @atom:n2 - @bond:cc-n @atom:cc @atom:n - @bond:cc-n4 @atom:cc @atom:n4 - @bond:cc-na @atom:cc @atom:na - @bond:cc-nc @atom:cc @atom:nc - @bond:cc-nd @atom:cc @atom:nd - @bond:cc-ne @atom:cc @atom:ne - @bond:cc-nf @atom:cc @atom:nf - @bond:cc-nh @atom:cc @atom:nh - @bond:cc-no @atom:cc @atom:no - @bond:cc-oh @atom:cc @atom:oh - @bond:cc-os @atom:cc @atom:os - @bond:cc-pd @atom:cc @atom:pd - @bond:cc-sh @atom:cc @atom:sh - @bond:cc-ss @atom:cc @atom:ss - @bond:cc-sx @atom:cc @atom:sx - @bond:cc-sy @atom:cc @atom:sy - @bond:c-cu @atom:c @atom:cu - @bond:c-cx @atom:c @atom:cx - @bond:c-cy @atom:c @atom:cy - @bond:cd-cd @atom:cd @atom:cd - @bond:cd-ce @atom:cd @atom:ce - @bond:cd-cf @atom:cd @atom:cf - @bond:cd-cg @atom:cd @atom:cg - @bond:cd-ch @atom:cd @atom:ch - @bond:cd-cl @atom:cd @atom:cl - @bond:cd-cx @atom:cd @atom:cx - @bond:cd-cy @atom:cd @atom:cy - @bond:cd-h4 @atom:cd @atom:h4 - @bond:cd-h5 @atom:cd @atom:h5 - @bond:cd-ha @atom:cd @atom:ha - @bond:cd-n2 @atom:cd @atom:n2 - @bond:cd-n @atom:cd @atom:n - @bond:cd-na @atom:cd @atom:na - @bond:cd-nc @atom:cd @atom:nc - @bond:cd-nd @atom:cd @atom:nd - @bond:cd-ne @atom:cd @atom:ne - @bond:cd-nh @atom:cd @atom:nh - @bond:cd-oh @atom:cd @atom:oh - @bond:cd-os @atom:cd @atom:os - @bond:cd-pc @atom:cd @atom:pc - @bond:cd-ss @atom:cd @atom:ss - @bond:cd-sy @atom:cd @atom:sy - @bond:ce-ce @atom:ce @atom:ce - @bond:ce-cf @atom:ce @atom:cf - @bond:ce-cg @atom:ce @atom:cg - @bond:ce-ch @atom:ce @atom:ch - @bond:ce-cl @atom:ce @atom:cl - @bond:ce-cx @atom:ce @atom:cx - @bond:ce-cy @atom:ce @atom:cy - @bond:ce-h4 @atom:ce @atom:h4 - @bond:ce-ha @atom:ce @atom:ha - @bond:ce-n1 @atom:ce @atom:n1 - @bond:ce-n2 @atom:ce @atom:n2 - @bond:ce-n @atom:ce @atom:n - @bond:ce-na @atom:ce @atom:na - @bond:ce-ne @atom:ce @atom:ne - @bond:ce-nf @atom:ce @atom:nf - @bond:ce-nh @atom:ce @atom:nh - @bond:ce-oh @atom:ce @atom:oh - @bond:ce-os @atom:ce @atom:os - @bond:ce-p2 @atom:ce @atom:p2 - @bond:ce-pe @atom:ce @atom:pe - @bond:ce-px @atom:ce @atom:px - @bond:ce-py @atom:ce @atom:py - @bond:ce-s @atom:ce @atom:s - @bond:ce-ss @atom:ce @atom:ss - @bond:ce-sx @atom:ce @atom:sx - @bond:ce-sy @atom:ce @atom:sy - @bond:c-f @atom:c @atom:f - @bond:cf-cf @atom:cf @atom:cf - @bond:cf-cg @atom:cf @atom:cg - @bond:cf-ch @atom:cf @atom:ch - @bond:cf-h4 @atom:cf @atom:h4 - @bond:cf-ha @atom:cf @atom:ha - @bond:cf-n1 @atom:cf @atom:n1 - @bond:cf-n2 @atom:cf @atom:n2 - @bond:cf-n @atom:cf @atom:n - @bond:cf-ne @atom:cf @atom:ne - @bond:cf-nf @atom:cf @atom:nf - @bond:cf-nh @atom:cf @atom:nh - @bond:cf-oh @atom:cf @atom:oh - @bond:cf-os @atom:cf @atom:os - @bond:cf-p2 @atom:cf @atom:p2 - @bond:cf-pf @atom:cf @atom:pf - @bond:cf-px @atom:cf @atom:px - @bond:cf-py @atom:cf @atom:py - @bond:cf-s @atom:cf @atom:s - @bond:cf-sx @atom:cf @atom:sx - @bond:cf-sy @atom:cf @atom:sy - @bond:cg-cg @atom:cg @atom:cg - @bond:cg-ch @atom:cg @atom:ch - @bond:cg-n1 @atom:cg @atom:n1 - @bond:cg-ne @atom:cg @atom:ne - @bond:cg-pe @atom:cg @atom:pe - @bond:c-h4 @atom:c @atom:h4 - @bond:c-h5 @atom:c @atom:h5 - @bond:c-ha @atom:c @atom:ha - @bond:ch-ch @atom:ch @atom:ch - @bond:ch-n1 @atom:ch @atom:n1 - @bond:ch-nf @atom:ch @atom:nf - @bond:ch-pf @atom:ch @atom:pf - @bond:c-i @atom:c @atom:i - @bond:cl-cl @atom:cl @atom:cl - @bond:cl-cx @atom:cl @atom:cx - @bond:cl-cy @atom:cl @atom:cy - @bond:cl-f @atom:cl @atom:f - @bond:cl-i @atom:cl @atom:i - @bond:cl-n1 @atom:cl @atom:n1 - @bond:cl-n2 @atom:cl @atom:n2 - @bond:cl-n3 @atom:cl @atom:n3 - @bond:cl-n @atom:cl @atom:n - @bond:cl-n4 @atom:cl @atom:n4 - @bond:cl-na @atom:cl @atom:na - @bond:cl-nh @atom:cl @atom:nh - @bond:cl-no @atom:cl @atom:no - @bond:cl-o @atom:cl @atom:o - @bond:cl-oh @atom:cl @atom:oh - @bond:cl-os @atom:cl @atom:os - @bond:cl-p2 @atom:cl @atom:p2 - @bond:cl-p3 @atom:cl @atom:p3 - @bond:cl-p4 @atom:cl @atom:p4 - @bond:cl-p5 @atom:cl @atom:p5 - @bond:cl-pb @atom:cl @atom:pb - @bond:cl-s @atom:cl @atom:s - @bond:cl-s2 @atom:cl @atom:s2 - @bond:cl-s4 @atom:cl @atom:s4 - @bond:cl-s6 @atom:cl @atom:s6 - @bond:cl-sh @atom:cl @atom:sh - @bond:cl-ss @atom:cl @atom:ss - @bond:cl-sx @atom:cl @atom:sx - @bond:cl-sy @atom:cl @atom:sy - @bond:c-n2 @atom:c @atom:n2 - @bond:c-n4 @atom:c @atom:n4 - @bond:c-n @atom:c @atom:n - @bond:c-nc @atom:c @atom:nc - @bond:c-nd @atom:c @atom:nd - @bond:c-ne @atom:c @atom:ne - @bond:c-nf @atom:c @atom:nf - @bond:c-no @atom:c @atom:no - @bond:c-o @atom:c @atom:o - @bond:c-oh @atom:c @atom:oh - @bond:c-os @atom:c @atom:os - @bond:c-p2 @atom:c @atom:p2 - @bond:c-p3 @atom:c @atom:p3 - @bond:c-p4 @atom:c @atom:p4 - @bond:c-p5 @atom:c @atom:p5 - @bond:cp-cp @atom:cp @atom:cp - @bond:cp-cq @atom:cp @atom:cq - @bond:c-pe @atom:c @atom:pe - @bond:c-pf @atom:c @atom:pf - @bond:cp-na @atom:cp @atom:na - @bond:cp-nb @atom:cp @atom:nb - @bond:c-px @atom:c @atom:px - @bond:c-py @atom:c @atom:py - @bond:cq-cq @atom:cq @atom:cq - @bond:c-s @atom:c @atom:s - @bond:c-s4 @atom:c @atom:s4 - @bond:c-s6 @atom:c @atom:s6 - @bond:c-sh @atom:c @atom:sh - @bond:c-ss @atom:c @atom:ss - @bond:c-sx @atom:c @atom:sx - @bond:c-sy @atom:c @atom:sy - @bond:cu-cu @atom:cu @atom:cu - @bond:cu-cx @atom:cu @atom:cx - @bond:cu-ha @atom:cu @atom:ha - @bond:cv-cv @atom:cv @atom:cv - @bond:cv-cy @atom:cv @atom:cy - @bond:cv-ha @atom:cv @atom:ha - @bond:cx-cv @atom:cx @atom:cv - @bond:cx-cx @atom:cx @atom:cx - @bond:cx-cy @atom:cx @atom:cy - @bond:cx-f @atom:cx @atom:f - @bond:cx-h1 @atom:cx @atom:h1 - @bond:cx-h2 @atom:cx @atom:h2 - @bond:cx-hc @atom:cx @atom:hc - @bond:cx-hx @atom:cx @atom:hx - @bond:cx-n2 @atom:cx @atom:n2 - @bond:cx-n3 @atom:cx @atom:n3 - @bond:cx-n @atom:cx @atom:n - @bond:cx-na @atom:cx @atom:na - @bond:cx-nh @atom:cx @atom:nh - @bond:cx-oh @atom:cx @atom:oh - @bond:cx-os @atom:cx @atom:os - @bond:cx-p3 @atom:cx @atom:p3 - @bond:cx-s4 @atom:cx @atom:s4 - @bond:cx-s6 @atom:cx @atom:s6 - @bond:cx-ss @atom:cx @atom:ss - @bond:cy-cy @atom:cy @atom:cy - @bond:cy-f @atom:cy @atom:f - @bond:cy-h1 @atom:cy @atom:h1 - @bond:cy-h2 @atom:cy @atom:h2 - @bond:cy-hc @atom:cy @atom:hc - @bond:cy-n @atom:cy @atom:n - @bond:cy-n3 @atom:cy @atom:n3 - @bond:cy-oh @atom:cy @atom:oh - @bond:cy-os @atom:cy @atom:os - @bond:cy-s6 @atom:cy @atom:s6 - @bond:cy-ss @atom:cy @atom:ss - @bond:cz-nh @atom:cz @atom:nh - @bond:f-n1 @atom:f @atom:n1 - @bond:f-n2 @atom:f @atom:n2 - @bond:f-n3 @atom:f @atom:n3 - @bond:f-n @atom:f @atom:n - @bond:f-n4 @atom:f @atom:n4 - @bond:f-na @atom:f @atom:na - @bond:f-nh @atom:f @atom:nh - @bond:f-no @atom:f @atom:no - @bond:f-o @atom:f @atom:o - @bond:f-oh @atom:f @atom:oh - @bond:f-os @atom:f @atom:os - @bond:f-p2 @atom:f @atom:p2 - @bond:f-p3 @atom:f @atom:p3 - @bond:f-p4 @atom:f @atom:p4 - @bond:f-p5 @atom:f @atom:p5 - @bond:f-s2 @atom:f @atom:s2 - @bond:f-s @atom:f @atom:s - @bond:f-s4 @atom:f @atom:s4 - @bond:f-s6 @atom:f @atom:s6 - @bond:f-sh @atom:f @atom:sh - @bond:f-ss @atom:f @atom:ss - @bond:hn-n1 @atom:hn @atom:n1 - @bond:hn-n2 @atom:hn @atom:n2 - @bond:hn-n3 @atom:hn @atom:n3 - @bond:hn-n @atom:hn @atom:n - @bond:hn-n4 @atom:hn @atom:n4 - @bond:hn-na @atom:hn @atom:na - @bond:hn-nh @atom:hn @atom:nh - @bond:hn-no @atom:hn @atom:no - @bond:ho-o @atom:ho @atom:o - @bond:ho-oh @atom:ho @atom:oh - @bond:hp-p2 @atom:hp @atom:p2 - @bond:hp-p3 @atom:hp @atom:p3 - @bond:hp-p4 @atom:hp @atom:p4 - @bond:hp-p5 @atom:hp @atom:p5 - @bond:hs-s @atom:hs @atom:s - @bond:hs-s4 @atom:hs @atom:s4 - @bond:hs-s6 @atom:hs @atom:s6 - @bond:hs-sh @atom:hs @atom:sh - @bond:i-i @atom:i @atom:i - @bond:i-n1 @atom:i @atom:n1 - @bond:i-n2 @atom:i @atom:n2 - @bond:i-n @atom:i @atom:n - @bond:i-n3 @atom:i @atom:n3 - @bond:i-n4 @atom:i @atom:n4 - @bond:i-na @atom:i @atom:na - @bond:i-nh @atom:i @atom:nh - @bond:i-no @atom:i @atom:no - @bond:i-o @atom:i @atom:o - @bond:i-oh @atom:i @atom:oh - @bond:i-os @atom:i @atom:os - @bond:i-p2 @atom:i @atom:p2 - @bond:i-p3 @atom:i @atom:p3 - @bond:i-p4 @atom:i @atom:p4 - @bond:i-p5 @atom:i @atom:p5 - @bond:i-s @atom:i @atom:s - @bond:i-s4 @atom:i @atom:s4 - @bond:i-s6 @atom:i @atom:s6 - @bond:i-sh @atom:i @atom:sh - @bond:i-ss @atom:i @atom:ss - @bond:n1-n1 @atom:n1 @atom:n1 - @bond:n1-n2 @atom:n1 @atom:n2 - @bond:n1-n3 @atom:n1 @atom:n3 - @bond:n1-n4 @atom:n1 @atom:n4 - @bond:n1-na @atom:n1 @atom:na - @bond:n1-nc @atom:n1 @atom:nc - @bond:n1-nd @atom:n1 @atom:nd - @bond:n1-ne @atom:n1 @atom:ne - @bond:n1-nf @atom:n1 @atom:nf - @bond:n1-nh @atom:n1 @atom:nh - @bond:n1-no @atom:n1 @atom:no - @bond:n1-o @atom:n1 @atom:o - @bond:n1-oh @atom:n1 @atom:oh - @bond:n1-os @atom:n1 @atom:os - @bond:n1-p2 @atom:n1 @atom:p2 - @bond:n1-p3 @atom:n1 @atom:p3 - @bond:n1-p4 @atom:n1 @atom:p4 - @bond:n1-p5 @atom:n1 @atom:p5 - @bond:n1-s2 @atom:n1 @atom:s2 - @bond:n1-s @atom:n1 @atom:s - @bond:n1-s4 @atom:n1 @atom:s4 - @bond:n1-s6 @atom:n1 @atom:s6 - @bond:n1-sh @atom:n1 @atom:sh - @bond:n1-ss @atom:n1 @atom:ss - @bond:n2-n2 @atom:n2 @atom:n2 - @bond:n2-n3 @atom:n2 @atom:n3 - @bond:n2-n4 @atom:n2 @atom:n4 - @bond:n2-na @atom:n2 @atom:na - @bond:n2-nc @atom:n2 @atom:nc - @bond:n2-nd @atom:n2 @atom:nd - @bond:n2-ne @atom:n2 @atom:ne - @bond:n2-nf @atom:n2 @atom:nf - @bond:n2-nh @atom:n2 @atom:nh - @bond:n2-no @atom:n2 @atom:no - @bond:n2-o @atom:n2 @atom:o - @bond:n2-oh @atom:n2 @atom:oh - @bond:n2-os @atom:n2 @atom:os - @bond:n2-p2 @atom:n2 @atom:p2 - @bond:n2-p3 @atom:n2 @atom:p3 - @bond:n2-p4 @atom:n2 @atom:p4 - @bond:n2-p5 @atom:n2 @atom:p5 - @bond:n2-pe @atom:n2 @atom:pe - @bond:n2-pf @atom:n2 @atom:pf - @bond:n2-s2 @atom:n2 @atom:s2 - @bond:n2-s4 @atom:n2 @atom:s4 - @bond:n2-s @atom:n2 @atom:s - @bond:n2-s6 @atom:n2 @atom:s6 - @bond:n2-sh @atom:n2 @atom:sh - @bond:n2-ss @atom:n2 @atom:ss - @bond:n3-n3 @atom:n3 @atom:n3 - @bond:n3-n4 @atom:n3 @atom:n4 - @bond:n3-na @atom:n3 @atom:na - @bond:n3-nh @atom:n3 @atom:nh - @bond:n3-no @atom:n3 @atom:no - @bond:n3-o @atom:n3 @atom:o - @bond:n3-oh @atom:n3 @atom:oh - @bond:n3-os @atom:n3 @atom:os - @bond:n3-p2 @atom:n3 @atom:p2 - @bond:n3-p3 @atom:n3 @atom:p3 - @bond:n3-p4 @atom:n3 @atom:p4 - @bond:n3-p5 @atom:n3 @atom:p5 - @bond:n3-py @atom:n3 @atom:py - @bond:n3-s @atom:n3 @atom:s - @bond:n3-s4 @atom:n3 @atom:s4 - @bond:n3-s6 @atom:n3 @atom:s6 - @bond:n3-sh @atom:n3 @atom:sh - @bond:n3-ss @atom:n3 @atom:ss - @bond:n3-sy @atom:n3 @atom:sy - @bond:n4-n4 @atom:n4 @atom:n4 - @bond:n4-na @atom:n4 @atom:na - @bond:n4-nh @atom:n4 @atom:nh - @bond:n4-no @atom:n4 @atom:no - @bond:n4-o @atom:n4 @atom:o - @bond:n4-oh @atom:n4 @atom:oh - @bond:n4-os @atom:n4 @atom:os - @bond:n4-p2 @atom:n4 @atom:p2 - @bond:n4-p3 @atom:n4 @atom:p3 - @bond:n4-p4 @atom:n4 @atom:p4 - @bond:n4-p5 @atom:n4 @atom:p5 - @bond:n4-py @atom:n4 @atom:py - @bond:n4-s @atom:n4 @atom:s - @bond:n4-s4 @atom:n4 @atom:s4 - @bond:n4-s6 @atom:n4 @atom:s6 - @bond:n4-sh @atom:n4 @atom:sh - @bond:n4-ss @atom:n4 @atom:ss - @bond:na-na @atom:na @atom:na - @bond:na-nb @atom:na @atom:nb - @bond:na-nc @atom:na @atom:nc - @bond:na-nd @atom:na @atom:nd - @bond:na-nh @atom:na @atom:nh - @bond:na-no @atom:na @atom:no - @bond:na-o @atom:na @atom:o - @bond:na-oh @atom:na @atom:oh - @bond:na-os @atom:na @atom:os - @bond:na-p2 @atom:na @atom:p2 - @bond:na-p3 @atom:na @atom:p3 - @bond:na-p4 @atom:na @atom:p4 - @bond:na-p5 @atom:na @atom:p5 - @bond:na-pc @atom:na @atom:pc - @bond:na-pd @atom:na @atom:pd - @bond:na-py @atom:na @atom:py - @bond:na-s @atom:na @atom:s - @bond:na-s4 @atom:na @atom:s4 - @bond:na-s6 @atom:na @atom:s6 - @bond:na-sh @atom:na @atom:sh - @bond:na-ss @atom:na @atom:ss - @bond:na-sy @atom:na @atom:sy - @bond:nb-nb @atom:nb @atom:nb - @bond:nb-pb @atom:nb @atom:pb - @bond:nc-nc @atom:nc @atom:nc - @bond:nc-nd @atom:nc @atom:nd - @bond:nc-os @atom:nc @atom:os - @bond:nc-ss @atom:nc @atom:ss - @bond:nc-sy @atom:nc @atom:sy - @bond:nd-nd @atom:nd @atom:nd - @bond:nd-os @atom:nd @atom:os - @bond:nd-ss @atom:nd @atom:ss - @bond:nd-sy @atom:nd @atom:sy - @bond:ne-ne @atom:ne @atom:ne - @bond:ne-nf @atom:ne @atom:nf - @bond:ne-o @atom:ne @atom:o - @bond:ne-p2 @atom:ne @atom:p2 - @bond:ne-pe @atom:ne @atom:pe - @bond:ne-px @atom:ne @atom:px - @bond:ne-py @atom:ne @atom:py - @bond:ne-s @atom:ne @atom:s - @bond:ne-sx @atom:ne @atom:sx - @bond:ne-sy @atom:ne @atom:sy - @bond:nf-nf @atom:nf @atom:nf - @bond:nf-o @atom:nf @atom:o - @bond:nf-p2 @atom:nf @atom:p2 - @bond:nf-pf @atom:nf @atom:pf - @bond:nf-px @atom:nf @atom:px - @bond:nf-py @atom:nf @atom:py - @bond:nf-s @atom:nf @atom:s - @bond:nf-sx @atom:nf @atom:sx - @bond:nf-sy @atom:nf @atom:sy - @bond:nh-nh @atom:nh @atom:nh - @bond:nh-no @atom:nh @atom:no - @bond:nh-o @atom:nh @atom:o - @bond:nh-oh @atom:nh @atom:oh - @bond:nh-os @atom:nh @atom:os - @bond:nh-p2 @atom:nh @atom:p2 - @bond:nh-p3 @atom:nh @atom:p3 - @bond:nh-p4 @atom:nh @atom:p4 - @bond:nh-p5 @atom:nh @atom:p5 - @bond:nh-s @atom:nh @atom:s - @bond:nh-s4 @atom:nh @atom:s4 - @bond:nh-s6 @atom:nh @atom:s6 - @bond:nh-sh @atom:nh @atom:sh - @bond:nh-ss @atom:nh @atom:ss - @bond:nh-sy @atom:nh @atom:sy - @bond:n-n1 @atom:n @atom:n1 - @bond:n-n2 @atom:n @atom:n2 - @bond:n-n3 @atom:n @atom:n3 - @bond:n-n4 @atom:n @atom:n4 - @bond:n-n @atom:n @atom:n - @bond:n-na @atom:n @atom:na - @bond:n-nc @atom:n @atom:nc - @bond:n-nd @atom:n @atom:nd - @bond:n-nh @atom:n @atom:nh - @bond:n-no @atom:n @atom:no - @bond:n-o @atom:n @atom:o - @bond:n-oh @atom:n @atom:oh - @bond:no-no @atom:no @atom:no - @bond:no-o @atom:no @atom:o - @bond:no-oh @atom:no @atom:oh - @bond:no-os @atom:no @atom:os - @bond:no-p2 @atom:no @atom:p2 - @bond:no-p3 @atom:no @atom:p3 - @bond:no-p4 @atom:no @atom:p4 - @bond:no-p5 @atom:no @atom:p5 - @bond:no-s @atom:no @atom:s - @bond:n-os @atom:n @atom:os - @bond:no-s4 @atom:no @atom:s4 - @bond:no-s6 @atom:no @atom:s6 - @bond:no-sh @atom:no @atom:sh - @bond:no-ss @atom:no @atom:ss - @bond:n-p2 @atom:n @atom:p2 - @bond:n-p3 @atom:n @atom:p3 - @bond:n-p4 @atom:n @atom:p4 - @bond:n-p5 @atom:n @atom:p5 - @bond:n-pc @atom:n @atom:pc - @bond:n-pd @atom:n @atom:pd - @bond:n-s @atom:n @atom:s - @bond:n-s4 @atom:n @atom:s4 - @bond:n-s6 @atom:n @atom:s6 - @bond:n-sh @atom:n @atom:sh - @bond:n-ss @atom:n @atom:ss - @bond:n-sy @atom:n @atom:sy - @bond:oh-oh @atom:oh @atom:oh - @bond:oh-os @atom:oh @atom:os - @bond:oh-p2 @atom:oh @atom:p2 - @bond:oh-p3 @atom:oh @atom:p3 - @bond:oh-p4 @atom:oh @atom:p4 - @bond:oh-p5 @atom:oh @atom:p5 - @bond:oh-py @atom:oh @atom:py - @bond:oh-s @atom:oh @atom:s - @bond:oh-s4 @atom:oh @atom:s4 - @bond:oh-s6 @atom:oh @atom:s6 - @bond:oh-sh @atom:oh @atom:sh - @bond:oh-ss @atom:oh @atom:ss - @bond:oh-sy @atom:oh @atom:sy - @bond:o-o @atom:o @atom:o - @bond:o-oh @atom:o @atom:oh - @bond:o-os @atom:o @atom:os - @bond:o-p2 @atom:o @atom:p2 - @bond:o-p3 @atom:o @atom:p3 - @bond:o-p4 @atom:o @atom:p4 - @bond:o-p5 @atom:o @atom:p5 - @bond:o-pe @atom:o @atom:pe - @bond:o-pf @atom:o @atom:pf - @bond:o-px @atom:o @atom:px - @bond:o-py @atom:o @atom:py - @bond:o-s @atom:o @atom:s - @bond:o-s2 @atom:o @atom:s2 - @bond:o-s4 @atom:o @atom:s4 - @bond:o-s6 @atom:o @atom:s6 - @bond:o-sh @atom:o @atom:sh - @bond:os-os @atom:os @atom:os - @bond:os-p2 @atom:os @atom:p2 - @bond:os-p3 @atom:os @atom:p3 - @bond:os-p4 @atom:os @atom:p4 - @bond:os-p5 @atom:os @atom:p5 - @bond:os-py @atom:os @atom:py - @bond:os-s @atom:os @atom:s - @bond:o-ss @atom:o @atom:ss - @bond:os-s4 @atom:os @atom:s4 - @bond:os-s6 @atom:os @atom:s6 - @bond:os-sh @atom:os @atom:sh - @bond:os-ss @atom:os @atom:ss - @bond:os-sy @atom:os @atom:sy - @bond:o-sx @atom:o @atom:sx - @bond:o-sy @atom:o @atom:sy - @bond:p2-p2 @atom:p2 @atom:p2 - @bond:p2-p3 @atom:p2 @atom:p3 - @bond:p2-p4 @atom:p2 @atom:p4 - @bond:p2-p5 @atom:p2 @atom:p5 - @bond:p2-pe @atom:p2 @atom:pe - @bond:p2-pf @atom:p2 @atom:pf - @bond:p2-s @atom:p2 @atom:s - @bond:p2-s4 @atom:p2 @atom:s4 - @bond:p2-s6 @atom:p2 @atom:s6 - @bond:p2-sh @atom:p2 @atom:sh - @bond:p2-ss @atom:p2 @atom:ss - @bond:p3-p3 @atom:p3 @atom:p3 - @bond:p3-p4 @atom:p3 @atom:p4 - @bond:p3-p5 @atom:p3 @atom:p5 - @bond:p3-s @atom:p3 @atom:s - @bond:p3-s4 @atom:p3 @atom:s4 - @bond:p3-s6 @atom:p3 @atom:s6 - @bond:p3-sh @atom:p3 @atom:sh - @bond:p3-ss @atom:p3 @atom:ss - @bond:p4-p4 @atom:p4 @atom:p4 - @bond:p4-p5 @atom:p4 @atom:p5 - @bond:p4-s @atom:p4 @atom:s - @bond:p4-s4 @atom:p4 @atom:s4 - @bond:p4-s6 @atom:p4 @atom:s6 - @bond:p4-sh @atom:p4 @atom:sh - @bond:p4-ss @atom:p4 @atom:ss - @bond:p5-p5 @atom:p5 @atom:p5 - @bond:p5-s @atom:p5 @atom:s - @bond:p5-s4 @atom:p5 @atom:s4 - @bond:p5-s6 @atom:p5 @atom:s6 - @bond:p5-sh @atom:p5 @atom:sh - @bond:p5-ss @atom:p5 @atom:ss - @bond:pe-pe @atom:pe @atom:pe - @bond:pe-pf @atom:pe @atom:pf - @bond:pe-px @atom:pe @atom:px - @bond:pe-py @atom:pe @atom:py - @bond:pe-s @atom:pe @atom:s - @bond:pe-sx @atom:pe @atom:sx - @bond:pe-sy @atom:pe @atom:sy - @bond:pf-pf @atom:pf @atom:pf - @bond:pf-px @atom:pf @atom:px - @bond:pf-py @atom:pf @atom:py - @bond:pf-s @atom:pf @atom:s - @bond:pf-sx @atom:pf @atom:sx - @bond:pf-sy @atom:pf @atom:sy - @bond:px-py @atom:px @atom:py - @bond:px-sx @atom:px @atom:sx - @bond:px-sy @atom:px @atom:sy - @bond:py-py @atom:py @atom:py - @bond:py-sx @atom:py @atom:sx - @bond:py-sy @atom:py @atom:sy - @bond:s4-s4 @atom:s4 @atom:s4 - @bond:s4-s6 @atom:s4 @atom:s6 - @bond:s4-sh @atom:s4 @atom:sh - @bond:s4-ss @atom:s4 @atom:ss - @bond:s6-s6 @atom:s6 @atom:s6 - @bond:s6-sh @atom:s6 @atom:sh - @bond:s6-ss @atom:s6 @atom:ss - @bond:sh-sh @atom:sh @atom:sh - @bond:sh-ss @atom:sh @atom:ss - @bond:s-s @atom:s @atom:s - @bond:s-s2 @atom:s @atom:s2 - @bond:s-s4 @atom:s @atom:s4 - @bond:s-s6 @atom:s @atom:s6 - @bond:s-sh @atom:s @atom:sh - @bond:s-ss @atom:s @atom:ss - @bond:ss-ss @atom:ss @atom:ss - @bond:sx-sx @atom:sx @atom:sx - @bond:sx-sy @atom:sx @atom:sy - @bond:sy-sy @atom:sy @atom:sy - @bond:br-cd @atom:br @atom:cd - @bond:c1-cf @atom:c1 @atom:cf - @bond:cd-f @atom:cd @atom:f - @bond:cd-n4 @atom:cd @atom:n4 - @bond:cd-nf @atom:cd @atom:nf - @bond:cd-no @atom:cd @atom:no - @bond:cd-sh @atom:cd @atom:sh - @bond:cd-sx @atom:cd @atom:sx - @bond:cc-cy @atom:cc @atom:cy - @bond:cf-cl @atom:cf @atom:cl - @bond:cf-cx @atom:cf @atom:cx - @bond:cf-cy @atom:cf @atom:cy - @bond:cf-na @atom:cf @atom:na - @bond:cf-ss @atom:cf @atom:ss - @bond:cq-na @atom:cq @atom:na - @bond:cq-nb @atom:cq @atom:nb - } # (end of Bonds By Type) - - write_once("In Settings") { - angle_coeff @angle:hw-ow-hw harmonic 100.00 104.52 # AMBER 1 TIP3P_water - angle_coeff @angle:hw-hw-ow harmonic 0.00 127.74 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) - angle_coeff @angle:br-c1-br harmonic 57.76 180.00 # Guess 0 - angle_coeff @angle:br-c1-c1 harmonic 54.93 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c1 harmonic 64.41 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c2 harmonic 60.84 180.00 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-c3 harmonic 56.28 178.46 # SOURCE4 188 0.6631 - angle_coeff @angle:c1-c1-ca harmonic 56.92 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-cl harmonic 51.40 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-f harmonic 61.02 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-ha harmonic 44.84 178.38 # SOURCE3 41 2.0683 - angle_coeff @angle:c1-c1-hc harmonic 44.73 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-i harmonic 49.80 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-n1 harmonic 67.17 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n2 harmonic 65.17 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n3 harmonic 59.77 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n4 harmonic 59.09 179.56 # SOURCE3 3 0.3096 - angle_coeff @angle:c1-c1-n harmonic 62.13 177.18 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-na harmonic 61.23 176.75 # SOURCE3 8 2.9328 - angle_coeff @angle:c1-c1-nh harmonic 61.44 179.27 # SOURCE3 3 0.2357 - angle_coeff @angle:c1-c1-no harmonic 59.38 180.00 # SOURCE3 3 0.0000 - angle_coeff @angle:c1-c1-o harmonic 66.79 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-oh harmonic 62.70 176.65 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-os harmonic 62.77 176.42 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p2 harmonic 65.19 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-p3 harmonic 66.41 169.63 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p4 harmonic 64.47 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-p5 harmonic 66.52 176.17 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s4 harmonic 54.12 167.47 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s6 harmonic 53.74 174.38 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s harmonic 55.65 179.97 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-sh harmonic 54.14 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-ss harmonic 55.22 173.22 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c1-c2 harmonic 58.20 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-ce harmonic 58.18 179.01 # SOURCE4 6 0.4656 - angle_coeff @angle:c2-c1-n1 harmonic 63.14 180.00 # HF/6-31G* 1 - angle_coeff @angle:c2-c1-o harmonic 63.07 179.50 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c1-s2 harmonic 56.73 172.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c1-c3 harmonic 51.75 180.00 # Guess 0 - angle_coeff @angle:c3-c1-cg harmonic 55.79 178.52 # SOURCE4 39 0.5063 - angle_coeff @angle:c3-c1-n1 harmonic 58.10 178.50 # SOURCE4 77 0.5443 - angle_coeff @angle:ca-c1-ca harmonic 52.83 180.00 # Guess 0 - angle_coeff @angle:c-c1-c1 harmonic 56.33 180.00 # SOURCE3 1 - angle_coeff @angle:cg-c1-ha harmonic 43.98 177.41 # SOURCE3 22 2.4947 - angle_coeff @angle:ch-c1-ha harmonic 43.98 177.41 # SOURCE3 22 same_as_cg-c1-ha - angle_coeff @angle:cl-c1-cl harmonic 46.64 180.00 # Guess 0 - angle_coeff @angle:f-c1-f harmonic 58.19 180.00 # Guess 0 - angle_coeff @angle:i-c1-i harmonic 53.41 180.00 # Guess 0 - angle_coeff @angle:n1-c1-n1 harmonic 93.20 102.01 # SOURCE3 1 - angle_coeff @angle:n1-c1-n3 harmonic 63.71 169.70 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-nh harmonic 64.02 177.43 # SOURCE4 7 0.7877 - angle_coeff @angle:n1-c1-os harmonic 64.72 178.59 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c1-p3 harmonic 67.69 171.20 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-ss harmonic 55.82 178.68 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c1-n2 harmonic 65.99 180.00 # Guess 0 - angle_coeff @angle:n2-c1-o harmonic 69.15 171.79 # SOURCE3 2 0.3594 - angle_coeff @angle:n2-c1-s harmonic 57.48 176.01 # SOURCE4 9 0.1123 - angle_coeff @angle:n3-c1-n3 harmonic 57.36 180.00 # Guess 0 - angle_coeff @angle:n4-c1-n4 harmonic 56.35 180.00 # Guess 0 - angle_coeff @angle:na-c1-na harmonic 58.62 180.00 # Guess 0 - angle_coeff @angle:ne-c1-o harmonic 69.39 172.33 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-c1-s harmonic 57.59 175.81 # SOURCE4 8 0.2356 - angle_coeff @angle:nf-c1-o harmonic 69.39 172.33 # SOURCE3 1 same_as_ne-c1-o - angle_coeff @angle:nh-c1-nh harmonic 59.55 180.00 # Guess 0 - angle_coeff @angle:n-c1-n harmonic 60.03 180.00 # Guess 0 - angle_coeff @angle:no-c1-no harmonic 56.83 180.00 # Guess 0 - angle_coeff @angle:oh-c1-oh harmonic 60.91 180.00 # Guess 0 - angle_coeff @angle:o-c1-o harmonic 69.27 180.00 # Guess 0 - angle_coeff @angle:os-c1-os harmonic 60.96 180.00 # Guess 0 - angle_coeff @angle:p2-c1-p2 harmonic 80.59 180.00 # Guess 0 - angle_coeff @angle:p3-c1-p3 harmonic 79.69 180.00 # Guess 0 - angle_coeff @angle:p4-c1-p4 harmonic 79.69 180.00 # Guess 0 - angle_coeff @angle:p5-c1-p5 harmonic 81.37 180.00 # Guess 0 - angle_coeff @angle:s2-c1-s2 harmonic 55.83 180.00 # Guess 0 - angle_coeff @angle:s4-c1-s4 harmonic 51.00 180.00 # Guess 0 - angle_coeff @angle:s6-c1-s6 harmonic 51.72 180.00 # Guess 0 - angle_coeff @angle:sh-c1-sh harmonic 53.01 180.00 # Guess 0 - angle_coeff @angle:s-c1-s harmonic 54.63 180.00 # Guess 0 - angle_coeff @angle:ss-c1-ss harmonic 53.04 180.00 # Guess 0 - angle_coeff @angle:br-c2-br harmonic 68.56 115.06 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c2-c2 harmonic 63.97 118.96 # SOURCE4 6 0.4902 - angle_coeff @angle:br-c2-c3 harmonic 63.71 115.33 # SOURCE4 6 0.5872 - angle_coeff @angle:br-c2-ce harmonic 63.21 121.59 # SOURCE4 7 0.7078 - angle_coeff @angle:br-c2-h4 harmonic 43.04 113.94 # SOURCE4 6 0.4017 - angle_coeff @angle:br-c2-ha harmonic 43.18 113.28 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c2-c1 harmonic 72.26 116.77 # SOURCE3 1 - angle_coeff @angle:c1-c2-c2 harmonic 70.34 121.62 # SOURCE3 1 - angle_coeff @angle:c1-c2-c3 harmonic 64.22 124.92 # SOURCE4 17 0.7576 - angle_coeff @angle:c1-c2-f harmonic 67.99 124.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c2-ha harmonic 50.43 121.37 # SOURCE3 8 0.0055 - angle_coeff @angle:c2-c2-c2 harmonic 69.84 121.81 # SOURCE3 10 0.3843 - angle_coeff @angle:c2-c2-c3 harmonic 64.33 123.42 # SOURCE3 41 2.6057 - angle_coeff @angle:c2-c2-ca harmonic 66.88 117.00 # SOURCE3 1 - angle_coeff @angle:c2-c2-cc harmonic 70.22 117.21 # SOURCE3 2 0.3418 - angle_coeff @angle:c2-c2-cd harmonic 70.22 117.21 # SOURCE3 2 same_as_c2-c2-cc - angle_coeff @angle:c2-c2-cl harmonic 58.43 122.85 # SOURCE4 23 0.6711 - angle_coeff @angle:c2-c2-cx harmonic 64.50 125.40 # SOURCE4 12 1.8494 - angle_coeff @angle:c2-c2-cy harmonic 70.42 103.30 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c2-f harmonic 68.11 122.92 # SOURCE4 12 0.5301 - angle_coeff @angle:c2-c2-h4 harmonic 49.75 122.54 # SOURCE4 69 1.1900 - angle_coeff @angle:c2-c2-ha harmonic 50.04 120.94 # SOURCE3 254 1.3150 - angle_coeff @angle:c2-c2-hc harmonic 50.30 119.70 # SOURCE3 1 - angle_coeff @angle:c2-c2-hx harmonic 48.98 126.45 # SOURCE3 3 0.0219 - angle_coeff @angle:c2-c2-i harmonic 56.28 121.03 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-n1 harmonic 71.69 122.98 # HF/6-31G* 1 - angle_coeff @angle:c2-c2-n2 harmonic 71.29 126.01 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c2-n3 harmonic 70.33 124.55 # SOURCE3 1 - angle_coeff @angle:c2-c2-n4 harmonic 67.18 121.52 # SOURCE3 5 1.2656 - angle_coeff @angle:c2-c2-n harmonic 68.86 123.20 # SOURCE4 15 1.8657 - angle_coeff @angle:c2-c2-na harmonic 69.83 121.38 # SOURCE3 26 6.9463 - angle_coeff @angle:c2-c2-nh harmonic 69.80 124.99 # SOURCE3 7 0.9929 - angle_coeff @angle:c2-c2-no harmonic 67.52 124.09 # SOURCE4 6 1.2772 - angle_coeff @angle:c2-c2-o harmonic 71.92 130.89 # SOURCE3 2 0.0201 - angle_coeff @angle:c2-c2-oh harmonic 71.64 122.07 # SOURCE4 6 1.0883 - angle_coeff @angle:c2-c2-os harmonic 71.04 121.89 # SOURCE4 33 1.3457 - angle_coeff @angle:c2-c2-p2 harmonic 84.73 115.10 # SOURCE3 1 - angle_coeff @angle:c2-c2-p3 harmonic 75.19 124.83 # SOURCE3 5 2.1222 - angle_coeff @angle:c2-c2-p4 harmonic 77.22 119.76 # SOURCE3 1 - angle_coeff @angle:c2-c2-p5 harmonic 73.70 125.97 # SOURCE3 1 - angle_coeff @angle:c2-c2-s4 harmonic 62.85 119.84 # SOURCE3 1 - angle_coeff @angle:c2-c2-s6 harmonic 62.81 120.01 # SOURCE3 1 - angle_coeff @angle:c2-c2-s harmonic 61.25 129.37 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-sh harmonic 60.87 125.70 # SOURCE3 3 1.3390 - angle_coeff @angle:c2-c2-ss harmonic 62.79 122.86 # SOURCE4 13 1.7467 - angle_coeff @angle:c3-c2-c3 harmonic 62.70 116.52 # SOURCE3 15 3.1001 - angle_coeff @angle:c3-c2-cc harmonic 63.22 125.39 # CORR 27 - angle_coeff @angle:c3-c2-cd harmonic 63.22 125.39 # CORR 27 - angle_coeff @angle:c3-c2-ce harmonic 64.17 123.08 # CORR 1288 - angle_coeff @angle:c3-c2-cf harmonic 64.17 123.08 # CORR 1288 - angle_coeff @angle:c3-c2-h4 harmonic 45.30 119.25 # SOURCE4 22 2.1707 - angle_coeff @angle:c3-c2-ha harmonic 45.66 117.30 # SOURCE3 33 1.7453 - angle_coeff @angle:c3-c2-hc harmonic 45.15 120.00 # SOURCE3 1 - angle_coeff @angle:c3-c2-n2 harmonic 66.47 123.52 # SOURCE4 141 2.2935 - angle_coeff @angle:c3-c2-n harmonic 66.79 114.80 # SOURCE4 12 1.8112 - angle_coeff @angle:c3-c2-na harmonic 64.95 122.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c2-ne harmonic 66.96 122.15 # SOURCE3 4 0.2197 - angle_coeff @angle:c3-c2-nf harmonic 66.96 122.15 # SOURCE3 4 same_as_c3-c2-ne - angle_coeff @angle:c3-c2-nh harmonic 66.69 118.59 # SOURCE3 6 2.2622 - angle_coeff @angle:c3-c2-o harmonic 67.88 123.18 # SOURCE4 5 0.9226 - angle_coeff @angle:c3-c2-oh harmonic 68.50 115.04 # SOURCE4 36 2.0110 - angle_coeff @angle:c3-c2-os harmonic 68.77 112.69 # SOURCE4 50 2.4254 - angle_coeff @angle:c3-c2-p2 harmonic 78.98 122.74 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c2-s harmonic 62.79 115.44 # SOURCE3 2 0.0115 - angle_coeff @angle:c3-c2-ss harmonic 61.62 119.66 # SOURCE4 45 1.9732 - angle_coeff @angle:ca-c2-ca harmonic 63.51 117.88 # SOURCE3 1 - angle_coeff @angle:ca-c2-hc harmonic 45.28 123.30 # SOURCE3 1 - angle_coeff @angle:c-c2-c2 harmonic 67.93 120.70 # SOURCE3 1 - angle_coeff @angle:c-c2-c3 harmonic 63.87 119.70 # SOURCE3 1 - angle_coeff @angle:c-c2-c harmonic 66.57 118.88 # SOURCE3 1 - angle_coeff @angle:cc-c2-h4 harmonic 49.19 120.33 # SOURCE4 7 0.0865 - angle_coeff @angle:cc-c2-ha harmonic 49.07 120.76 # SOURCE3 11 1.4155 - angle_coeff @angle:cc-c2-nh harmonic 69.46 122.96 # SOURCE4 10 0.7347 - angle_coeff @angle:cc-c2-o harmonic 72.80 123.59 # SOURCE4 6 0.0560 - angle_coeff @angle:cd-c2-ha harmonic 49.07 120.76 # SOURCE3 11 1.4155 - angle_coeff @angle:ce-c2-cl harmonic 58.06 123.90 # SOURCE4 11 0.3570 - angle_coeff @angle:ce-c2-h4 harmonic 49.38 122.29 # SOURCE4 75 1.4008 - angle_coeff @angle:ce-c2-ha harmonic 49.57 121.19 # SOURCE3 122 0.5318 - angle_coeff @angle:ce-c2-na harmonic 68.82 123.71 # SOURCE4 6 2.0109 - angle_coeff @angle:ce-c2-nh harmonic 70.64 120.72 # SOURCE4 93 2.2537 - angle_coeff @angle:ce-c2-no harmonic 68.45 119.65 # SOURCE4 5 0.9817 - angle_coeff @angle:ce-c2-o harmonic 73.66 123.08 # SOURCE4 5 0.2391 - angle_coeff @angle:ce-c2-oh harmonic 70.90 123.27 # SOURCE4 42 1.8111 - angle_coeff @angle:ce-c2-os harmonic 70.47 122.52 # SOURCE4 51 2.4680 - angle_coeff @angle:cf-c2-ha harmonic 49.57 121.19 # SOURCE3 122 same_as_ce-c2-ha - angle_coeff @angle:c-c2-ha harmonic 47.67 121.33 # SOURCE3 4 0.2462 - angle_coeff @angle:c-c2-hc harmonic 48.00 119.70 # SOURCE3 1 - angle_coeff @angle:cl-c2-cl harmonic 55.44 114.27 # SOURCE4 10 0.5850 - angle_coeff @angle:cl-c2-h4 harmonic 40.76 113.77 # SOURCE4 9 0.6228 - angle_coeff @angle:cl-c2-ha harmonic 40.86 113.20 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-c2-ha harmonic 46.61 115.89 # SOURCE4 15 0.3682 - angle_coeff @angle:f-c2-f harmonic 70.67 109.60 # SOURCE2 2 0.6000 - angle_coeff @angle:f-c2-ha harmonic 51.25 110.00 # SOURCE2 1 0.0000 - angle_coeff @angle:h4-c2-n2 harmonic 52.40 120.69 # SOURCE4 13 1.3105 - angle_coeff @angle:h4-c2-n harmonic 50.48 113.57 # SOURCE4 26 1.0283 - angle_coeff @angle:h4-c2-na harmonic 51.03 113.22 # SOURCE4 9 0.6345 - angle_coeff @angle:h4-c2-ne harmonic 52.87 119.63 # SOURCE4 10 1.6786 - angle_coeff @angle:h4-c2-nh harmonic 51.55 115.64 # SOURCE4 31 1.0081 - angle_coeff @angle:h4-c2-no harmonic 49.39 113.38 # SOURCE4 6 0.1240 - angle_coeff @angle:h4-c2-os harmonic 52.23 113.70 # SOURCE3 13 2.0464 - angle_coeff @angle:h4-c2-ss harmonic 42.85 118.47 # SOURCE3 9 2.5335 - angle_coeff @angle:h5-c2-n2 harmonic 52.41 120.16 # SOURCE4 27 1.8999 - angle_coeff @angle:h5-c2-na harmonic 48.23 126.39 # SOURCE3 4 0.3299 - angle_coeff @angle:h5-c2-ne harmonic 52.76 119.62 # SOURCE4 17 1.3235 - angle_coeff @angle:h5-c2-nh harmonic 51.85 113.93 # SOURCE4 50 0.8394 - angle_coeff @angle:ha-c2-ha harmonic 38.02 117.65 # SOURCE3 349 1.3426 - angle_coeff @angle:ha-c2-n1 harmonic 51.83 120.76 # SOURCE3 8 0.6632 - angle_coeff @angle:ha-c2-n2 harmonic 52.39 120.54 # SOURCE3 92 1.4571 - angle_coeff @angle:ha-c2-n3 harmonic 52.44 113.54 # SOURCE3 1 - angle_coeff @angle:ha-c2-n harmonic 50.49 113.40 # SOURCE3 4 1.2182 - angle_coeff @angle:ha-c2-na harmonic 51.18 112.42 # SOURCE3 8 0.6507 - angle_coeff @angle:ha-c2-ne harmonic 52.48 121.18 # SOURCE3 68 0.6824 - angle_coeff @angle:ha-c2-nf harmonic 52.48 121.18 # SOURCE3 68 same_as_ha-c2-ne - angle_coeff @angle:ha-c2-nh harmonic 51.29 116.68 # SOURCE3 13 2.5734 - angle_coeff @angle:ha-c2-no harmonic 49.64 112.14 # SOURCE3 2 0.0264 - angle_coeff @angle:ha-c2-o harmonic 55.30 117.23 # SOURCE3 2 0.0201 - angle_coeff @angle:ha-c2-oh harmonic 52.34 116.18 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-os harmonic 52.43 112.69 # SOURCE3 13 2.5851 - angle_coeff @angle:ha-c2-p2 harmonic 55.74 121.48 # SOURCE3 122 0.4329 - angle_coeff @angle:ha-c2-p3 harmonic 52.04 114.31 # SOURCE3 3 0.0000 - angle_coeff @angle:ha-c2-p4 harmonic 51.62 117.86 # SOURCE3 1 - angle_coeff @angle:ha-c2-p5 harmonic 49.81 120.10 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-pe harmonic 55.05 121.46 # SOURCE3 104 0.7821 - angle_coeff @angle:ha-c2-pf harmonic 55.05 121.46 # SOURCE3 104 same_as_ha-c2-pe - angle_coeff @angle:ha-c2-s2 harmonic 46.19 118.74 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s4 harmonic 42.81 115.30 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s harmonic 43.42 115.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s6 harmonic 42.58 116.60 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-sh harmonic 43.04 111.74 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c2-ss harmonic 43.18 116.72 # SOURCE3 7 2.7543 - angle_coeff @angle:hc-c2-hc harmonic 37.81 118.92 # SOURCE3 1 - angle_coeff @angle:hc-c2-n2 harmonic 52.42 120.40 # SOURCE3 1 - angle_coeff @angle:hc-c2-n harmonic 50.35 114.04 # SOURCE3 1 - angle_coeff @angle:hc-c2-na harmonic 49.73 119.10 # SOURCE3 1 - angle_coeff @angle:hc-c2-nh harmonic 52.03 113.36 # SOURCE3 1 - angle_coeff @angle:hc-c2-no harmonic 49.64 112.12 # SOURCE3 1 - angle_coeff @angle:hc-c2-oh harmonic 52.33 116.22 # SOURCE3 1 - angle_coeff @angle:hc-c2-os harmonic 51.65 116.11 # SOURCE3 1 - angle_coeff @angle:hc-c2-p3 harmonic 51.40 117.19 # SOURCE3 1 - angle_coeff @angle:hc-c2-p5 harmonic 49.92 119.58 # SOURCE3 1 - angle_coeff @angle:hc-c2-s4 harmonic 42.66 116.12 # SOURCE3 1 - angle_coeff @angle:hc-c2-s6 harmonic 42.79 115.45 # SOURCE3 1 - angle_coeff @angle:hc-c2-sh harmonic 42.31 115.63 # SOURCE3 1 - angle_coeff @angle:hc-c2-ss harmonic 43.38 115.62 # SOURCE3 1 - angle_coeff @angle:hx-c2-n4 harmonic 48.42 113.03 # SOURCE3 3 0.3873 - angle_coeff @angle:i-c2-i harmonic 60.96 117.94 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c2-n1 harmonic 73.61 124.15 # HF/6-31G* 1 - angle_coeff @angle:n2-c2-n2 harmonic 77.96 113.82 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-n4 harmonic 72.03 113.05 # SOURCE4 6 0.3318 - angle_coeff @angle:n2-c2-na harmonic 71.71 123.62 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-nh harmonic 72.62 124.27 # SOURCE3 12 2.4114 - angle_coeff @angle:n2-c2-oh harmonic 74.36 122.08 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-os harmonic 74.32 119.82 # SOURCE4 20 1.2664 - angle_coeff @angle:n2-c2-ss harmonic 62.86 129.77 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c2-n3 harmonic 73.45 118.47 # SOURCE3 1 - angle_coeff @angle:n4-c2-n4 harmonic 67.72 113.93 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c2-ss harmonic 64.40 116.26 # SOURCE4 7 2.4226 - angle_coeff @angle:na-c2-na harmonic 73.65 109.33 # SOURCE3 3 3.0187 - angle_coeff @angle:ne-c2-nh harmonic 73.03 123.56 # CORR 128 - angle_coeff @angle:ne-c2-os harmonic 74.86 118.76 # SOURCE4 5 0.3382 - angle_coeff @angle:ne-c2-ss harmonic 65.41 120.06 # SOURCE4 9 1.3423 - angle_coeff @angle:nf-c2-nh harmonic 73.03 123.56 # CORR 128 - angle_coeff @angle:nh-c2-nh harmonic 74.46 112.72 # SOURCE4 257 1.8176 - angle_coeff @angle:nh-c2-oh harmonic 74.05 117.16 # SOURCE4 7 0.8698 - angle_coeff @angle:nh-c2-os harmonic 74.32 114.29 # SOURCE4 18 1.0900 - angle_coeff @angle:nh-c2-ss harmonic 67.23 111.55 # SOURCE4 37 1.1778 - angle_coeff @angle:n-c2-n2 harmonic 70.56 125.95 # SOURCE3 2 5.0202 - angle_coeff @angle:n-c2-n harmonic 71.55 113.23 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-na harmonic 74.57 105.42 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ne harmonic 70.89 125.38 # SOURCE4 10 1.6819 - angle_coeff @angle:n-c2-nh harmonic 74.20 109.14 # SOURCE4 22 1.5634 - angle_coeff @angle:no-c2-no harmonic 69.43 113.90 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ss harmonic 66.83 111.06 # SOURCE4 9 0.5522 - angle_coeff @angle:oh-c2-oh harmonic 76.03 114.33 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c2-o harmonic 80.23 121.69 # SOURCE3 1 - angle_coeff @angle:o-c2-oh harmonic 76.69 121.23 # SOURCE4 6 0.0958 - angle_coeff @angle:o-c2-s harmonic 64.15 127.68 # SOURCE3 2 0.0547 - angle_coeff @angle:os-c2-os harmonic 74.21 115.80 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-c2-p2 harmonic 100.59 129.80 # SOURCE3 1 - angle_coeff @angle:p3-c2-p3 harmonic 97.08 115.54 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c2-p5 harmonic 92.92 121.85 # SOURCE3 1 - angle_coeff @angle:s4-c2-s4 harmonic 61.89 120.32 # SOURCE3 1 - angle_coeff @angle:s4-c2-s6 harmonic 61.98 119.95 # SOURCE3 1 - angle_coeff @angle:s6-c2-s6 harmonic 61.98 119.97 # SOURCE3 1 - angle_coeff @angle:sh-c2-sh harmonic 63.96 110.48 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c2-ss harmonic 62.65 117.82 # SOURCE3 1 - angle_coeff @angle:s-c2-s harmonic 62.47 121.67 # SOURCE3 1 - angle_coeff @angle:ss-c2-ss harmonic 62.77 120.24 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c3-br harmonic 67.46 109.03 # SOURCE4 6 0.5435 - angle_coeff @angle:br-c3-c1 harmonic 62.77 111.80 # SOURCE2 3 0.2160 - angle_coeff @angle:br-c3-c3 harmonic 63.03 109.25 # SOURCE3 10 0.5685 - angle_coeff @angle:br-c3-c harmonic 62.92 110.37 # SOURCE4 13 2.4747 - angle_coeff @angle:br-c3-h1 harmonic 43.12 103.04 # SOURCE3 5 0.3092 - angle_coeff @angle:br-c3-h2 harmonic 42.34 107.10 # SOURCE4 7 0.2378 - angle_coeff @angle:br-c3-hc harmonic 42.40 106.50 # SOURCE3 1 - angle_coeff @angle:c1-c3-c1 harmonic 66.50 109.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c3-c2 harmonic 65.00 111.11 # SOURCE4 12 0.7366 - angle_coeff @angle:c1-c3-c3 harmonic 64.29 111.42 # SOURCE4 197 1.2106 - angle_coeff @angle:c1-c3-ca harmonic 64.93 110.95 # SOURCE4 28 1.1203 - angle_coeff @angle:c1-c3-cc harmonic 64.32 114.20 # CORR 13 - angle_coeff @angle:c1-c3-cd harmonic 64.32 114.20 # CORR 13 - angle_coeff @angle:c1-c3-cl harmonic 58.49 110.63 # SOURCE2 3 1.2257 - angle_coeff @angle:c1-c3-h1 harmonic 48.35 109.29 # SOURCE4 133 0.5701 - angle_coeff @angle:c1-c3-hc harmonic 48.25 109.75 # SOURCE3 12 0.8436 - angle_coeff @angle:c1-c3-hx harmonic 47.76 112.05 # SOURCE4 17 0.2587 - angle_coeff @angle:c1-c3-n3 harmonic 67.03 112.59 # SOURCE4 28 0.9555 - angle_coeff @angle:c1-c3-n4 harmonic 66.53 112.04 # SOURCE4 11 0.5701 - angle_coeff @angle:c1-c3-n harmonic 67.41 112.08 # SOURCE4 18 0.9568 - angle_coeff @angle:c1-c3-nh harmonic 67.25 112.79 # SOURCE4 8 0.9453 - angle_coeff @angle:c1-c3-oh harmonic 69.49 109.14 # SOURCE4 39 0.6500 - angle_coeff @angle:c1-c3-os harmonic 69.27 108.88 # SOURCE4 31 0.9597 - angle_coeff @angle:c2-c3-c2 harmonic 63.93 112.08 # SOURCE4 153 0.7742 - angle_coeff @angle:c2-c3-c3 harmonic 63.53 111.44 # SOURCE4 2891 1.7167 - angle_coeff @angle:c2-c3-ca harmonic 63.71 112.45 # SOURCE4 141 1.6755 - angle_coeff @angle:c2-c3-cc harmonic 64.24 111.64 # CORR 32 - angle_coeff @angle:c2-c3-cd harmonic 64.24 111.64 # CORR 32 - angle_coeff @angle:c2-c3-ce harmonic 64.05 111.87 # CORR 38 - angle_coeff @angle:c2-c3-cf harmonic 64.05 111.87 # CORR 38 - angle_coeff @angle:c2-c3-cl harmonic 57.71 112.07 # SOURCE4 6 0.9936 - angle_coeff @angle:c2-c3-cx harmonic 63.65 112.62 # SOURCE4 17 1.3287 - angle_coeff @angle:c2-c3-cy harmonic 66.76 101.33 # SOURCE4 58 0.9262 - angle_coeff @angle:c2-c3-f harmonic 66.52 110.96 # SOURCE4 25 0.2829 - angle_coeff @angle:c2-c3-h1 harmonic 47.03 110.46 # SOURCE3 17 1.1525 - angle_coeff @angle:c2-c3-h2 harmonic 46.84 111.19 # SOURCE4 17 0.8311 - angle_coeff @angle:c2-c3-hc harmonic 47.03 110.49 # SOURCE3 159 0.7479 - angle_coeff @angle:c2-c3-hx harmonic 46.83 111.45 # SOURCE4 20 0.9004 - angle_coeff @angle:c2-c3-n2 harmonic 67.09 108.99 # SOURCE4 10 1.2025 - angle_coeff @angle:c2-c3-n3 harmonic 66.47 111.52 # SOURCE4 158 1.4012 - angle_coeff @angle:c2-c3-n harmonic 66.73 111.38 # SOURCE4 67 1.7559 - angle_coeff @angle:c2-c3-na harmonic 66.24 113.30 # SOURCE4 27 1.2945 - angle_coeff @angle:c2-c3-nh harmonic 67.10 110.27 # SOURCE4 56 1.8018 - angle_coeff @angle:c2-c3-oh harmonic 68.18 110.21 # SOURCE4 220 1.4197 - angle_coeff @angle:c2-c3-os harmonic 68.45 108.48 # SOURCE4 204 1.6082 - angle_coeff @angle:c2-c3-s4 harmonic 62.57 109.73 # SOURCE4 6 0.1722 - angle_coeff @angle:c2-c3-ss harmonic 63.62 104.97 # SOURCE3 2 2.2248 - angle_coeff @angle:c3-c3-c3 harmonic 63.21 110.63 # SOURCE3 507 2.7845 - angle_coeff @angle:c3-c3-ca harmonic 63.25 112.09 # SOURCE4 3859 1.5523 - angle_coeff @angle:c3-c3-cc harmonic 63.58 111.89 # CORR 700 - angle_coeff @angle:c3-c3-cd harmonic 63.58 111.89 # CORR 700 - angle_coeff @angle:c3-c3-ce harmonic 63.70 111.06 # CORR 490 - angle_coeff @angle:c3-c3-cf harmonic 63.70 111.06 # CORR 490 - angle_coeff @angle:c3-c3-cl harmonic 57.85 110.33 # SOURCE3 20 1.1495 - angle_coeff @angle:c3-c3-cx harmonic 63.30 111.82 # SOURCE4 179 2.4814 - angle_coeff @angle:c3-c3-cy harmonic 63.63 109.62 # SOURCE3 5 2.0747 - angle_coeff @angle:c3-c3-f harmonic 66.22 109.41 # SOURCE3 18 1.1878 - angle_coeff @angle:c3-c3-h1 harmonic 46.36 110.07 # SOURCE3 457 1.1542 - angle_coeff @angle:c3-c3-h2 harmonic 46.02 111.59 # SOURCE3 8 1.1217 - angle_coeff @angle:c3-c3-hc harmonic 46.37 110.05 # SOURCE3 2092 0.6991 - angle_coeff @angle:c3-c3-hx harmonic 46.02 111.74 # SOURCE3 15 1.2365 - angle_coeff @angle:c3-c3-i harmonic 58.48 110.96 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c3-n1 harmonic 66.64 108.86 # SOURCE4 9 0.8093 - angle_coeff @angle:c3-c3-n2 harmonic 66.40 109.16 # SOURCE3 8 1.4079 - angle_coeff @angle:c3-c3-n3 harmonic 66.18 110.38 # SOURCE3 69 2.9054 - angle_coeff @angle:c3-c3-n4 harmonic 64.45 114.32 # SOURCE4 567 2.4412 - angle_coeff @angle:c3-c3-n harmonic 65.85 112.13 # SOURCE3 31 2.0700 - angle_coeff @angle:c3-c3-na harmonic 65.73 112.81 # SOURCE4 595 1.5050 - angle_coeff @angle:c3-c3-nh harmonic 66.39 110.45 # SOURCE4 1514 1.3881 - angle_coeff @angle:c3-c3-no harmonic 65.21 109.27 # SOURCE4 25 1.1817 - angle_coeff @angle:c3-c3-o harmonic 68.59 112.97 # SOURCE4 14 1.0277 - angle_coeff @angle:c3-c3-oh harmonic 67.72 109.43 # SOURCE3 48 1.5023 - angle_coeff @angle:c3-c3-os harmonic 67.78 108.42 # SOURCE3 122 1.6759 - angle_coeff @angle:c3-c3-p3 harmonic 76.46 113.19 # SOURCE4 15 0.2974 - angle_coeff @angle:c3-c3-p5 harmonic 77.70 112.32 # SOURCE4 106 1.1753 - angle_coeff @angle:c3-c3-s4 harmonic 62.16 110.07 # SOURCE4 38 0.8510 - angle_coeff @angle:c3-c3-s6 harmonic 62.98 110.00 # SOURCE4 152 1.4278 - angle_coeff @angle:c3-c3-sh harmonic 60.98 113.02 # SOURCE4 80 1.3442 - angle_coeff @angle:c3-c3-ss harmonic 61.10 112.69 # SOURCE3 24 2.1842 - angle_coeff @angle:c3-c3-sy harmonic 62.81 109.91 # SOURCE4 22 0.9248 - angle_coeff @angle:ca-c3-ca harmonic 63.66 112.26 # SOURCE4 385 1.7047 - angle_coeff @angle:ca-c3-cc harmonic 63.92 112.38 # CORR 69 - angle_coeff @angle:ca-c3-cd harmonic 63.92 112.38 # CORR 69 - angle_coeff @angle:ca-c3-ce harmonic 63.81 112.33 # SOURCE4 51 1.1929 - angle_coeff @angle:ca-c3-cl harmonic 57.85 111.31 # SOURCE4 16 0.8077 - angle_coeff @angle:ca-c3-cx harmonic 63.69 112.10 # SOURCE4 5 2.1117 - angle_coeff @angle:ca-c3-f harmonic 66.14 111.76 # SOURCE4 449 0.3492 - angle_coeff @angle:ca-c3-h1 harmonic 46.78 110.95 # SOURCE3 12 1.1170 - angle_coeff @angle:ca-c3-h2 harmonic 47.03 109.66 # SOURCE4 29 1.2184 - angle_coeff @angle:ca-c3-hc harmonic 46.96 110.15 # SOURCE3 47 1.2602 - angle_coeff @angle:ca-c3-hx harmonic 46.69 111.44 # SOURCE4 33 0.4691 - angle_coeff @angle:ca-c3-n2 harmonic 65.92 112.49 # SOURCE4 22 1.1043 - angle_coeff @angle:ca-c3-n3 harmonic 66.18 112.13 # SOURCE4 387 1.2309 - angle_coeff @angle:ca-c3-n4 harmonic 64.87 114.54 # SOURCE4 22 2.3986 - angle_coeff @angle:ca-c3-n harmonic 66.29 112.43 # SOURCE4 201 1.5133 - angle_coeff @angle:ca-c3-na harmonic 66.27 112.81 # SOURCE4 104 1.5807 - angle_coeff @angle:ca-c3-nc harmonic 68.20 106.51 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c3-nd harmonic 68.20 106.51 # SOURCE3 1 same_as_ca-c3-nc - angle_coeff @angle:ca-c3-nh harmonic 66.64 111.41 # SOURCE4 147 1.0074 - angle_coeff @angle:ca-c3-oh harmonic 67.94 110.55 # SOURCE4 348 1.2310 - angle_coeff @angle:ca-c3-os harmonic 68.19 108.89 # SOURCE4 411 1.0102 - angle_coeff @angle:ca-c3-p5 harmonic 77.64 113.41 # SOURCE4 19 1.4444 - angle_coeff @angle:ca-c3-s6 harmonic 62.87 111.36 # SOURCE4 15 1.4775 - angle_coeff @angle:ca-c3-ss harmonic 61.90 110.66 # SOURCE4 78 1.4797 - angle_coeff @angle:ca-c3-sx harmonic 62.16 110.80 # SOURCE4 16 0.5396 - angle_coeff @angle:c-c3-c1 harmonic 64.56 112.64 # SOURCE4 11 1.0678 - angle_coeff @angle:c-c3-c2 harmonic 64.14 111.32 # SOURCE4 92 1.8522 - angle_coeff @angle:c-c3-c3 harmonic 63.79 110.53 # SOURCE3 62 1.9636 - angle_coeff @angle:c-c3-c harmonic 64.06 111.61 # SOURCE4 151 2.1872 - angle_coeff @angle:c-c3-ca harmonic 64.13 110.99 # SOURCE4 481 1.7257 - angle_coeff @angle:c-c3-cc harmonic 63.89 112.89 # CORR 104 - angle_coeff @angle:cc-c3-cc harmonic 64.61 111.05 # CORR 19 - angle_coeff @angle:cc-c3-cd harmonic 67.30 102.35 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-c3-cx harmonic 63.85 112.55 # SOURCE4 5 1.4317 - angle_coeff @angle:c-c3-cd harmonic 63.89 112.89 # CORR 104 - angle_coeff @angle:c-c3-ce harmonic 64.02 111.98 # SOURCE4 16 2.1388 - angle_coeff @angle:cc-c3-f harmonic 66.70 111.22 # CORR 69 - angle_coeff @angle:cc-c3-h1 harmonic 47.03 111.62 # SOURCE3 20 1.0215 - angle_coeff @angle:cc-c3-hc harmonic 47.20 110.86 # SOURCE3 85 1.0276 - angle_coeff @angle:cc-c3-hx harmonic 47.17 111.02 # SOURCE4 9 0.7503 - angle_coeff @angle:c-c3-cl harmonic 57.94 111.16 # SOURCE4 41 1.2257 - angle_coeff @angle:cc-c3-n2 harmonic 66.85 110.47 # SOURCE4 11 0.5153 - angle_coeff @angle:cc-c3-n3 harmonic 66.79 111.17 # CORR 111 - angle_coeff @angle:cc-c3-n4 harmonic 64.88 115.58 # SOURCE4 6 1.1723 - angle_coeff @angle:cc-c3-n harmonic 66.84 111.71 # CORR 32 - angle_coeff @angle:cc-c3-na harmonic 66.43 113.39 # SOURCE4 8 0.8010 - angle_coeff @angle:cc-c3-nc harmonic 68.37 107.04 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c3-nh harmonic 66.68 112.38 # CORR 21 - angle_coeff @angle:cc-c3-oh harmonic 68.13 111.10 # CORR 116 - angle_coeff @angle:cc-c3-os harmonic 68.51 109.01 # CORR 91 - angle_coeff @angle:cc-c3-p5 harmonic 76.89 116.23 # SOURCE4 6 0.7766 - angle_coeff @angle:cc-c3-sh harmonic 61.11 114.02 # SOURCE3 1 same_as_cd-c3-sh - angle_coeff @angle:cc-c3-ss harmonic 61.95 111.06 # CORR 43 - angle_coeff @angle:c-c3-cx harmonic 64.08 111.09 # SOURCE4 9 1.2357 - angle_coeff @angle:cd-c3-cd harmonic 64.61 111.05 # CORR 19 - angle_coeff @angle:cd-c3-f harmonic 66.70 111.22 # CORR 69 - angle_coeff @angle:cd-c3-h1 harmonic 47.03 111.62 # SOURCE3 20 1.0215 - angle_coeff @angle:cd-c3-hc harmonic 47.20 110.86 # SOURCE3 85 1.0276 - angle_coeff @angle:cd-c3-n3 harmonic 66.79 111.17 # CORR 111 - angle_coeff @angle:cd-c3-n harmonic 66.84 111.71 # CORR 32 - angle_coeff @angle:cd-c3-nd harmonic 68.37 107.04 # SOURCE3 2 same_as_cc-c3-nc - angle_coeff @angle:cd-c3-nh harmonic 66.68 112.38 # CORR 21 - angle_coeff @angle:cd-c3-oh harmonic 68.13 111.10 # CORR 116 - angle_coeff @angle:cd-c3-os harmonic 68.51 109.01 # CORR 91 - angle_coeff @angle:cd-c3-sh harmonic 61.11 114.02 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-c3-ss harmonic 61.95 111.06 # CORR 43 - angle_coeff @angle:ce-c3-ce harmonic 64.24 111.44 # SOURCE4 18 0.3695 - angle_coeff @angle:ce-c3-cy harmonic 66.33 102.85 # CORR 55 - angle_coeff @angle:ce-c3-h1 harmonic 47.30 109.59 # CORR 119 - angle_coeff @angle:ce-c3-hc harmonic 47.00 110.98 # SOURCE3 27 0.1559 - angle_coeff @angle:ce-c3-n3 harmonic 66.45 111.83 # CORR 28 - angle_coeff @angle:ce-c3-n harmonic 67.09 110.41 # SOURCE4 6 1.1405 - angle_coeff @angle:ce-c3-oh harmonic 68.00 111.05 # SOURCE4 17 1.5159 - angle_coeff @angle:ce-c3-os harmonic 68.64 108.10 # SOURCE4 16 1.9583 - angle_coeff @angle:ce-c3-ss harmonic 61.87 111.10 # SOURCE4 7 2.0156 - angle_coeff @angle:c-c3-f harmonic 66.82 109.98 # SOURCE4 38 0.9895 - angle_coeff @angle:cf-c3-cy harmonic 66.33 102.85 # CORR 55 - angle_coeff @angle:cf-c3-h1 harmonic 47.30 109.59 # CORR 119 - angle_coeff @angle:cf-c3-hc harmonic 47.00 110.98 # SOURCE3 27 same_as_ce-c3-hc - angle_coeff @angle:cf-c3-n3 harmonic 66.45 111.83 # CORR 28 - angle_coeff @angle:c-c3-h1 harmonic 47.63 107.66 # SOURCE3 66 1.4015 - angle_coeff @angle:c-c3-h2 harmonic 47.16 109.69 # SOURCE4 38 1.0614 - angle_coeff @angle:c-c3-hc harmonic 47.20 109.68 # SOURCE3 614 0.6426 - angle_coeff @angle:c-c3-hx harmonic 47.23 109.54 # SOURCE4 47 0.6627 - angle_coeff @angle:cl-c3-cl harmonic 54.23 111.03 # SOURCE2 6 1.1324 - angle_coeff @angle:cl-c3-f harmonic 59.15 109.02 # SOURCE4 15 0.3609 - angle_coeff @angle:cl-c3-h1 harmonic 40.66 105.93 # SOURCE3 19 1.1883 - angle_coeff @angle:cl-c3-h2 harmonic 40.44 107.14 # SOURCE4 50 0.5973 - angle_coeff @angle:cl-c3-hc harmonic 40.33 107.65 # SOURCE2 2 2.2500 - angle_coeff @angle:cl-c3-os harmonic 60.38 111.40 # SOURCE4 8 0.8275 - angle_coeff @angle:cl-c3-ss harmonic 57.60 112.94 # SOURCE4 10 1.4625 - angle_coeff @angle:c-c3-n2 harmonic 66.92 109.55 # SOURCE4 55 1.4579 - angle_coeff @angle:c-c3-n3 harmonic 66.59 111.14 # SOURCE4 629 1.6673 - angle_coeff @angle:c-c3-n4 harmonic 65.07 114.21 # SOURCE4 27 1.5388 - angle_coeff @angle:c-c3-n harmonic 66.67 111.56 # SOURCE3 28 1.7981 - angle_coeff @angle:c-c3-na harmonic 66.81 111.37 # SOURCE4 31 1.6229 - angle_coeff @angle:c-c3-nh harmonic 67.36 109.43 # SOURCE4 42 1.7022 - angle_coeff @angle:c-c3-oh harmonic 68.65 108.70 # SOURCE4 299 1.3415 - angle_coeff @angle:c-c3-os harmonic 68.03 109.82 # SOURCE3 10 2.0612 - angle_coeff @angle:c-c3-p5 harmonic 78.76 110.41 # SOURCE4 15 2.2683 - angle_coeff @angle:c-c3-s6 harmonic 63.26 110.22 # SOURCE4 5 2.0076 - angle_coeff @angle:c-c3-sh harmonic 62.46 108.82 # SOURCE4 12 0.8354 - angle_coeff @angle:c-c3-ss harmonic 61.70 111.58 # SOURCE3 5 1.9506 - angle_coeff @angle:cx-c3-cx harmonic 63.53 112.58 # SOURCE4 7 1.2211 - angle_coeff @angle:cx-c3-h1 harmonic 47.04 109.64 # SOURCE4 175 0.8822 - angle_coeff @angle:cx-c3-hc harmonic 46.92 110.20 # SOURCE4 356 0.8798 - angle_coeff @angle:cx-c3-hx harmonic 46.38 112.81 # SOURCE4 12 0.0977 - angle_coeff @angle:cx-c3-n3 harmonic 65.83 113.22 # SOURCE4 33 1.3978 - angle_coeff @angle:cx-c3-n4 harmonic 68.88 101.51 # SOURCE4 12 0.0760 - angle_coeff @angle:cx-c3-n harmonic 66.22 112.59 # SOURCE4 22 0.8034 - angle_coeff @angle:cx-c3-oh harmonic 68.10 109.97 # SOURCE4 25 1.3176 - angle_coeff @angle:cx-c3-os harmonic 68.40 108.16 # SOURCE4 26 1.0162 - angle_coeff @angle:cy-c3-h1 harmonic 47.00 107.88 # SOURCE4 162 0.9624 - angle_coeff @angle:cy-c3-hc harmonic 46.51 110.17 # SOURCE3 16 0.5693 - angle_coeff @angle:cy-c3-n3 harmonic 65.63 112.72 # SOURCE4 7 1.0639 - angle_coeff @angle:cy-c3-oh harmonic 67.22 111.56 # SOURCE4 138 0.5051 - angle_coeff @angle:cy-c3-os harmonic 68.45 106.79 # SOURCE4 5 1.0955 - angle_coeff @angle:f-c3-f harmonic 71.26 107.16 # SOURCE2 10 1.1324 - angle_coeff @angle:f-c3-h1 harmonic 51.57 107.85 # SOURCE3 14 0.9537 - angle_coeff @angle:f-c3-h2 harmonic 51.36 108.41 # SOURCE3 6 0.5081 - angle_coeff @angle:f-c3-h3 harmonic 51.05 110.01 # SOURCE4 19 0.6811 - angle_coeff @angle:f-c3-hc harmonic 51.33 108.92 # SOURCE2 5 3.0534 - angle_coeff @angle:f-c3-n2 harmonic 69.23 110.40 # SOURCE2 3 2.6470 - angle_coeff @angle:f-c3-os harmonic 70.66 110.61 # SOURCE4 45 1.1755 - angle_coeff @angle:f-c3-p5 harmonic 80.63 107.25 # SOURCE4 11 1.1735 - angle_coeff @angle:f-c3-s6 harmonic 64.18 109.67 # SOURCE4 24 0.4116 - angle_coeff @angle:f-c3-ss harmonic 62.13 111.89 # SOURCE4 11 0.9479 - angle_coeff @angle:h1-c3-h1 harmonic 39.18 109.55 # SOURCE3 1888 1.1205 - angle_coeff @angle:h1-c3-n1 harmonic 49.99 107.31 # HF/6-31G* 1 - angle_coeff @angle:h1-c3-n2 harmonic 49.26 109.61 # SOURCE3 63 1.0452 - angle_coeff @angle:h1-c3-n3 harmonic 49.39 109.92 # SOURCE3 313 1.1810 - angle_coeff @angle:h1-c3-n harmonic 49.82 109.32 # SOURCE3 91 1.0325 - angle_coeff @angle:h1-c3-na harmonic 49.90 109.45 # SOURCE3 53 0.9555 - angle_coeff @angle:h1-c3-nc harmonic 50.11 108.57 # SOURCE3 6 0.0764 - angle_coeff @angle:h1-c3-nd harmonic 50.11 108.57 # SOURCE3 6 same_as_h1-c3-nc - angle_coeff @angle:h1-c3-nh harmonic 49.73 109.96 # SOURCE3 70 0.7000 - angle_coeff @angle:h1-c3-no harmonic 48.66 105.15 # SOURCE4 16 0.4950 - angle_coeff @angle:h1-c3-o harmonic 52.53 117.19 # SOURCE3 6 0.0003 - angle_coeff @angle:h1-c3-oh harmonic 50.97 109.88 # SOURCE3 63 1.3172 - angle_coeff @angle:h1-c3-os harmonic 50.84 108.82 # SOURCE3 541 0.8042 - angle_coeff @angle:h1-c3-p5 harmonic 54.25 107.99 # SOURCE4 72 1.1862 - angle_coeff @angle:h1-c3-s4 harmonic 42.89 108.66 # SOURCE3 201 0.3834 - angle_coeff @angle:h1-c3-s harmonic 41.18 112.60 # SOURCE3 6 0.0026 - angle_coeff @angle:h1-c3-s6 harmonic 43.86 108.11 # SOURCE3 160 0.5518 - angle_coeff @angle:h1-c3-sh harmonic 42.40 109.21 # SOURCE3 22 1.2028 - angle_coeff @angle:h1-c3-ss harmonic 42.40 109.34 # SOURCE3 356 0.6573 - angle_coeff @angle:h1-c3-sx harmonic 42.83 108.69 # SOURCE3 90 0.2749 - angle_coeff @angle:h1-c3-sy harmonic 43.65 108.09 # SOURCE3 93 0.2556 - angle_coeff @angle:h2-c3-h2 harmonic 39.00 109.19 # SOURCE3 29 3.1352 - angle_coeff @angle:h2-c3-i harmonic 38.69 104.99 # SOURCE3 2 0.0000 - angle_coeff @angle:h2-c3-n2 harmonic 49.08 110.22 # SOURCE3 6 0.2133 - angle_coeff @angle:h2-c3-n3 harmonic 49.37 109.80 # SOURCE4 189 1.2893 - angle_coeff @angle:h2-c3-n harmonic 50.22 107.38 # SOURCE4 258 1.3140 - angle_coeff @angle:h2-c3-na harmonic 50.27 107.66 # SOURCE3 6 1.4096 - angle_coeff @angle:h2-c3-nc harmonic 49.85 109.47 # SOURCE3 10 0.3133 - angle_coeff @angle:h2-c3-nd harmonic 49.85 109.47 # SOURCE3 10 same_as_h2-c3-nc - angle_coeff @angle:h2-c3-nh harmonic 49.60 110.33 # SOURCE4 102 1.0596 - angle_coeff @angle:h2-c3-no harmonic 47.83 108.69 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-o harmonic 54.38 108.97 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-oh harmonic 51.29 108.30 # SOURCE3 6 0.5715 - angle_coeff @angle:h2-c3-os harmonic 50.84 108.58 # SOURCE3 44 1.2773 - angle_coeff @angle:h2-c3-s4 harmonic 42.93 108.58 # SOURCE3 8 0.2408 - angle_coeff @angle:h2-c3-s harmonic 42.32 106.75 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-s6 harmonic 44.20 106.54 # SOURCE4 27 0.9934 - angle_coeff @angle:h2-c3-sh harmonic 42.68 107.87 # SOURCE3 6 0.4376 - angle_coeff @angle:h2-c3-ss harmonic 42.34 109.75 # SOURCE3 10 0.3442 - angle_coeff @angle:h3-c3-n3 harmonic 49.73 108.39 # SOURCE4 12 1.7932 - angle_coeff @angle:h3-c3-nc harmonic 49.91 109.37 # SOURCE3 1 0.0000 - angle_coeff @angle:h3-c3-nd harmonic 49.91 109.37 # SOURCE3 1 same_as_h3-c3-nc - angle_coeff @angle:h3-c3-nh harmonic 49.53 110.78 # SOURCE4 5 1.5993 - angle_coeff @angle:h3-c3-os harmonic 50.09 112.03 # SOURCE4 17 1.0957 - angle_coeff @angle:h3-c3-ss harmonic 42.42 109.27 # SOURCE4 8 0.8367 - angle_coeff @angle:hc-c3-hc harmonic 39.43 108.35 # SOURCE3 2380 0.9006 - angle_coeff @angle:hc-c3-i harmonic 38.62 104.99 # SOURCE3 1 - angle_coeff @angle:hc-c3-n2 harmonic 49.29 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-n3 harmonic 49.42 109.80 # SOURCE2 5 2.0070 - angle_coeff @angle:hc-c3-n4 harmonic 49.01 107.90 # SOURCE3 1 - angle_coeff @angle:hc-c3-n harmonic 49.78 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-na harmonic 49.90 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-nh harmonic 49.38 111.54 # SOURCE3 1 - angle_coeff @angle:hc-c3-no harmonic 48.19 107.20 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-oh harmonic 51.07 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-os harmonic 50.87 108.70 # SOURCE2 13 2.3739 - angle_coeff @angle:hc-c3-p2 harmonic 52.37 110.18 # SOURCE3 25 0.4057 - angle_coeff @angle:hc-c3-p3 harmonic 52.73 110.14 # SOURCE3 325 0.5126 - angle_coeff @angle:hc-c3-p4 harmonic 53.21 109.59 # SOURCE3 87 0.3196 - angle_coeff @angle:hc-c3-p5 harmonic 53.84 109.64 # SOURCE3 69 0.8112 - angle_coeff @angle:hc-c3-px harmonic 53.46 109.74 # SOURCE3 84 0.3474 - angle_coeff @angle:hc-c3-py harmonic 53.86 109.54 # SOURCE3 39 0.1999 - angle_coeff @angle:hc-c3-s4 harmonic 43.12 107.50 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-s6 harmonic 43.84 108.20 # SOURCE3 1 - angle_coeff @angle:hc-c3-sh harmonic 42.66 107.87 # SOURCE2 3 2.0981 - angle_coeff @angle:hc-c3-ss harmonic 42.51 108.76 # SOURCE2 3 1.6891 - angle_coeff @angle:hx-c3-hx harmonic 39.04 110.74 # SOURCE3 137 0.5531 - angle_coeff @angle:hx-c3-n4 harmonic 49.02 107.91 # SOURCE3 148 0.5899 - angle_coeff @angle:i-c3-i harmonic 61.98 113.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c3-n1 harmonic 71.09 105.07 # HF/6-31G* 1 - angle_coeff @angle:n2-c3-n2 harmonic 69.89 107.70 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c3-nh harmonic 69.26 111.06 # SOURCE4 5 0.7868 - angle_coeff @angle:n2-c3-oh harmonic 70.15 111.82 # SOURCE4 10 0.3451 - angle_coeff @angle:n2-c3-os harmonic 70.04 111.23 # SOURCE4 6 1.0463 - angle_coeff @angle:n3-c3-n3 harmonic 69.61 109.59 # SOURCE4 27 1.8125 - angle_coeff @angle:n3-c3-nc harmonic 68.79 113.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c3-nd harmonic 68.79 113.29 # SOURCE3 1 same_as_n3-c3-nc - angle_coeff @angle:n3-c3-nh harmonic 69.74 110.08 # SOURCE4 21 1.0686 - angle_coeff @angle:n3-c3-oh harmonic 70.71 110.63 # SOURCE4 20 1.0177 - angle_coeff @angle:n3-c3-os harmonic 71.15 108.33 # SOURCE4 17 1.9545 - angle_coeff @angle:n3-c3-p5 harmonic 81.55 109.51 # SOURCE4 10 1.5002 - angle_coeff @angle:n3-c3-ss harmonic 64.75 107.73 # SOURCE4 18 1.7621 - angle_coeff @angle:n4-c3-n4 harmonic 67.13 113.32 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-na harmonic 69.06 113.49 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-os harmonic 71.27 109.06 # SOURCE4 170 0.5450 - angle_coeff @angle:nc-c3-nc harmonic 69.96 110.61 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-nh harmonic 69.34 112.43 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-os harmonic 69.28 115.41 # SOURCE3 3 1.0288 - angle_coeff @angle:nd-c3-nd harmonic 69.96 110.61 # SOURCE3 1 same_as_nc-c3-nc - angle_coeff @angle:nd-c3-nh harmonic 69.34 112.43 # SOURCE3 1 same_as_nc-c3-nh - angle_coeff @angle:nd-c3-os harmonic 69.28 115.41 # SOURCE3 3 same_as_nc-c3-os - angle_coeff @angle:nh-c3-nh harmonic 71.41 105.87 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-c3-oh harmonic 70.47 112.36 # SOURCE4 12 0.7775 - angle_coeff @angle:nh-c3-os harmonic 71.26 108.93 # SOURCE4 17 1.3775 - angle_coeff @angle:nh-c3-p5 harmonic 80.62 112.50 # SOURCE4 5 1.7371 - angle_coeff @angle:nh-c3-ss harmonic 64.53 108.88 # SOURCE4 8 2.1521 - angle_coeff @angle:n-c3-n2 harmonic 68.82 112.34 # SOURCE4 5 1.1443 - angle_coeff @angle:n-c3-n3 harmonic 69.39 111.03 # SOURCE4 15 1.8216 - angle_coeff @angle:n-c3-n harmonic 68.78 113.81 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c3-nh harmonic 70.54 108.34 # SOURCE4 11 2.1727 - angle_coeff @angle:n-c3-oh harmonic 70.36 112.54 # SOURCE4 31 1.1295 - angle_coeff @angle:no-c3-no harmonic 68.37 104.47 # SOURCE4 5 0.9726 - angle_coeff @angle:n-c3-os harmonic 71.14 109.16 # SOURCE4 153 0.8778 - angle_coeff @angle:n-c3-p5 harmonic 81.48 110.05 # SOURCE4 5 1.2965 - angle_coeff @angle:oh-c3-oh harmonic 72.71 109.23 # SOURCE4 8 1.4978 - angle_coeff @angle:oh-c3-os harmonic 72.38 109.21 # SOURCE4 85 1.1964 - angle_coeff @angle:oh-c3-p5 harmonic 82.83 108.86 # SOURCE4 33 1.2025 - angle_coeff @angle:oh-c3-sh harmonic 63.30 115.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c3-o harmonic 74.43 122.30 # SOURCE3 1 0.0000 - angle_coeff @angle:os-c3-os harmonic 71.72 110.24 # SOURCE3 17 2.1340 - angle_coeff @angle:os-c3-p5 harmonic 82.86 108.36 # SOURCE4 22 2.1937 - angle_coeff @angle:os-c3-ss harmonic 65.36 107.98 # SOURCE4 20 1.7464 - angle_coeff @angle:p2-c3-p2 harmonic 98.16 110.48 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c3-p3 harmonic 98.88 110.16 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c3-p5 harmonic 100.59 110.13 # SOURCE4 33 2.4116 - angle_coeff @angle:p5-c3-ss harmonic 78.88 111.30 # SOURCE4 5 2.0560 - angle_coeff @angle:s4-c3-s4 harmonic 62.40 112.29 # SOURCE3 2 1.2724 - angle_coeff @angle:s4-c3-s6 harmonic 62.62 113.52 # SOURCE3 1 - angle_coeff @angle:s6-c3-s6 harmonic 63.71 111.75 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-sh harmonic 60.82 116.26 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-ss harmonic 62.33 110.73 # SOURCE3 1 - angle_coeff @angle:s-c3-s harmonic 58.31 123.35 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c3-ss harmonic 62.40 110.57 # SOURCE4 15 1.4311 - angle_coeff @angle:br-ca-br harmonic 67.31 117.60 # SOURCE3 1 - angle_coeff @angle:br-ca-ca harmonic 63.48 118.13 # SOURCE3 8 0.6041 - angle_coeff @angle:c1-ca-c1 harmonic 64.70 120.00 # SOURCE3 1 - angle_coeff @angle:c1-ca-ca harmonic 65.86 120.00 # SOURCE3 1 - angle_coeff @angle:c2-ca-c2 harmonic 62.95 120.00 # SOURCE3 1 - angle_coeff @angle:c2-ca-ca harmonic 64.69 120.60 # SOURCE3 1 - angle_coeff @angle:c3-ca-c2 harmonic 62.24 120.00 # SOURCE3 1 - angle_coeff @angle:c3-ca-c3 harmonic 62.41 116.80 # SOURCE3 1 - angle_coeff @angle:c3-ca-ca harmonic 63.84 120.63 # SOURCE3 60 0.7175 - angle_coeff @angle:c3-ca-cp harmonic 63.64 120.63 # CORR 120 - angle_coeff @angle:c3-ca-cq harmonic 63.64 120.63 # CORR 120 - angle_coeff @angle:c3-ca-na harmonic 66.59 118.78 # SOURCE4 59 1.1184 - angle_coeff @angle:c3-ca-nb harmonic 67.33 116.66 # SOURCE4 408 0.9380 - angle_coeff @angle:ca-ca-ca harmonic 67.18 119.97 # SOURCE3 1969 0.3480 - angle_coeff @angle:ca-ca-cc harmonic 65.99 120.10 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-cd harmonic 65.99 120.10 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-ce harmonic 64.88 120.66 # SOURCE3 14 0.1564 - angle_coeff @angle:ca-ca-cf harmonic 64.88 120.66 # SOURCE3 14 same_as_ca-ca-ce - angle_coeff @angle:ca-ca-cg harmonic 65.90 120.05 # SOURCE3 6 0.2397 - angle_coeff @angle:ca-ca-ch harmonic 65.90 120.05 # SOURCE3 6 same_as_ca-ca-cg - angle_coeff @angle:ca-ca-cl harmonic 58.52 119.40 # SOURCE4 2459 0.5283 - angle_coeff @angle:ca-ca-cp harmonic 67.16 119.07 # CORR 28 - angle_coeff @angle:ca-ca-cq harmonic 67.16 119.07 # CORR 28 - angle_coeff @angle:ca-ca-cx harmonic 64.48 120.83 # SOURCE4 71 1.3062 - angle_coeff @angle:ca-ca-cy harmonic 63.77 120.86 # SOURCE4 17 2.0287 - angle_coeff @angle:ca-ca-f harmonic 67.51 118.95 # SOURCE4 967 0.3369 - angle_coeff @angle:ca-ca-h4 harmonic 48.24 121.09 # SOURCE3 57 1.4696 - angle_coeff @angle:ca-ca-ha harmonic 48.46 120.01 # SOURCE3 2980 0.2511 - angle_coeff @angle:ca-ca-i harmonic 58.59 118.47 # SOURCE3 10 0.6181 - angle_coeff @angle:ca-ca-n1 harmonic 68.92 118.50 # HF/6-31G* 1 - angle_coeff @angle:ca-ca-n2 harmonic 70.95 119.57 # SOURCE3 1 - angle_coeff @angle:ca-ca-n4 harmonic 67.28 118.41 # SOURCE3 6 0.1691 - angle_coeff @angle:ca-ca-n harmonic 67.97 119.89 # SOURCE3 18 0.2095 - angle_coeff @angle:ca-ca-na harmonic 70.21 118.34 # SOURCE3 54 3.6168 - angle_coeff @angle:ca-ca-nb harmonic 69.16 122.63 # SOURCE3 83 1.1249 - angle_coeff @angle:ca-ca-nc harmonic 70.14 119.72 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-nd harmonic 70.14 119.72 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-ne harmonic 67.74 119.88 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nf harmonic 67.74 119.88 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nh harmonic 69.34 120.13 # SOURCE3 193 0.6341 - angle_coeff @angle:ca-ca-no harmonic 66.88 119.54 # SOURCE3 10 1.3187 - angle_coeff @angle:ca-ca-o harmonic 71.85 123.29 # SOURCE4 11 1.2526 - angle_coeff @angle:ca-ca-oh harmonic 69.85 119.94 # SOURCE3 14 0.1627 - angle_coeff @angle:ca-ca-os harmonic 69.79 119.20 # SOURCE3 52 0.5240 - angle_coeff @angle:ca-ca-p2 harmonic 77.87 114.36 # SOURCE3 1 - angle_coeff @angle:ca-ca-p3 harmonic 76.34 120.73 # SOURCE3 6 0.1273 - angle_coeff @angle:ca-ca-p4 harmonic 77.11 120.30 # SOURCE3 1 - angle_coeff @angle:ca-ca-p5 harmonic 77.50 120.28 # SOURCE4 5 0.0177 - angle_coeff @angle:ca-ca-pe harmonic 76.26 120.45 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-pf harmonic 76.26 120.45 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-px harmonic 76.37 120.53 # SOURCE3 10 0.4509 - angle_coeff @angle:ca-ca-py harmonic 77.43 119.98 # SOURCE3 6 0.0670 - angle_coeff @angle:ca-ca-s4 harmonic 61.72 119.15 # SOURCE3 1 - angle_coeff @angle:ca-ca-s6 harmonic 62.18 120.54 # SOURCE4 36 1.2154 - angle_coeff @angle:ca-ca-s harmonic 62.22 122.55 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-ca-sh harmonic 61.32 121.78 # SOURCE4 17 1.2849 - angle_coeff @angle:ca-ca-ss harmonic 62.03 119.93 # SOURCE3 16 0.3901 - angle_coeff @angle:ca-ca-sx harmonic 60.68 119.18 # SOURCE3 6 0.0434 - angle_coeff @angle:ca-ca-sy harmonic 61.64 119.89 # SOURCE3 24 1.8813 - angle_coeff @angle:c-ca-c3 harmonic 62.61 118.06 # SOURCE3 1 - angle_coeff @angle:c-ca-c harmonic 62.65 120.00 # SOURCE3 1 - angle_coeff @angle:c-ca-ca harmonic 64.64 120.14 # SOURCE3 40 0.4788 - angle_coeff @angle:cc-ca-cp harmonic 64.63 124.30 # SOURCE4 10 0.6423 - angle_coeff @angle:cc-ca-nb harmonic 69.19 118.02 # CORR 64 - angle_coeff @angle:cd-ca-nb harmonic 69.19 118.02 # CORR 64 - angle_coeff @angle:ce-ca-na harmonic 67.44 119.85 # SOURCE4 9 0.7001 - angle_coeff @angle:ce-ca-nb harmonic 68.24 117.59 # CORR 44 - angle_coeff @angle:cf-ca-nb harmonic 68.24 117.59 # CORR 44 - angle_coeff @angle:cg-ca-cp harmonic 65.26 121.53 # SOURCE4 12 0.1831 - angle_coeff @angle:c-ca-ha harmonic 46.51 115.90 # SOURCE3 1 - angle_coeff @angle:cl-ca-cl harmonic 54.17 118.72 # SOURCE3 1 - angle_coeff @angle:cl-ca-cp harmonic 58.19 120.31 # SOURCE4 18 0.5607 - angle_coeff @angle:cl-ca-nb harmonic 61.21 116.15 # SOURCE4 50 0.6047 - angle_coeff @angle:c-ca-nb harmonic 67.71 117.94 # SOURCE4 91 1.0536 - angle_coeff @angle:c-ca-nc harmonic 64.40 130.80 # SOURCE3 1 - angle_coeff @angle:c-ca-nd harmonic 64.40 130.80 # SOURCE3 1 same_as_c-ca-nc - angle_coeff @angle:cp-ca-f harmonic 67.10 119.39 # SOURCE4 16 0.1724 - angle_coeff @angle:cp-ca-h4 harmonic 48.15 120.03 # SOURCE4 27 0.4431 - angle_coeff @angle:cp-ca-ha harmonic 47.94 121.08 # CORR 24 - angle_coeff @angle:cp-ca-na harmonic 72.91 108.79 # SOURCE4 165 0.5166 - angle_coeff @angle:cp-ca-nb harmonic 68.56 123.72 # SOURCE4 50 0.8176 - angle_coeff @angle:cp-ca-nh harmonic 68.66 121.52 # SOURCE4 11 0.5438 - angle_coeff @angle:cp-ca-oh harmonic 69.26 120.96 # SOURCE4 12 1.1400 - angle_coeff @angle:cp-ca-ss harmonic 63.87 112.75 # SOURCE4 8 0.6216 - angle_coeff @angle:cp-ca-sy harmonic 63.91 111.18 # CORR 4 - angle_coeff @angle:cq-ca-ha harmonic 47.94 121.08 # CORR 24 - angle_coeff @angle:cq-ca-sy harmonic 63.91 111.18 # CORR 4 - angle_coeff @angle:f-ca-f harmonic 68.05 117.50 # SOURCE3 1 - angle_coeff @angle:f-ca-nb harmonic 71.69 114.58 # SOURCE4 19 0.2987 - angle_coeff @angle:h4-ca-n harmonic 49.48 116.02 # SOURCE3 1 - angle_coeff @angle:h4-ca-na harmonic 51.88 114.65 # SOURCE3 5 1.5484 - angle_coeff @angle:h4-ca-nb harmonic 51.82 115.94 # SOURCE3 52 0.7370 - angle_coeff @angle:h4-ca-nc harmonic 51.46 118.36 # SOURCE3 1 - angle_coeff @angle:h4-ca-nd harmonic 51.46 118.36 # SOURCE3 1 same_as_h4-ca-nc - angle_coeff @angle:h4-ca-os harmonic 52.30 111.15 # SOURCE3 1 - angle_coeff @angle:h4-ca-ss harmonic 42.40 116.19 # SOURCE3 1 - angle_coeff @angle:h5-ca-nb harmonic 51.76 116.35 # SOURCE3 30 0.5545 - angle_coeff @angle:h5-ca-nc harmonic 50.70 122.11 # SOURCE3 1 - angle_coeff @angle:h5-ca-nd harmonic 50.70 122.11 # SOURCE3 1 same_as_h5-ca-nc - angle_coeff @angle:ha-ca-n2 harmonic 52.97 116.00 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-ca-p2 harmonic 50.08 122.56 # SOURCE3 1 - angle_coeff @angle:i-ca-i harmonic 62.29 119.28 # SOURCE3 1 - angle_coeff @angle:n1-ca-n1 harmonic 70.73 117.03 # HF/6-31G* 1 - angle_coeff @angle:n2-ca-n2 harmonic 75.05 120.00 # SOURCE3 1 - angle_coeff @angle:n2-ca-na harmonic 73.80 119.60 # SOURCE3 1 - angle_coeff @angle:n4-ca-n4 harmonic 67.65 116.82 # SOURCE3 1 - angle_coeff @angle:na-ca-na harmonic 76.48 107.65 # SOURCE4 5 0.8751 - angle_coeff @angle:na-ca-nb harmonic 70.60 127.07 # SOURCE4 237 1.9392 - angle_coeff @angle:na-ca-nh harmonic 72.48 118.62 # SOURCE4 29 0.9759 - angle_coeff @angle:nb-ca-nb harmonic 70.78 127.19 # SOURCE4 585 1.1793 - angle_coeff @angle:nb-ca-nc harmonic 71.12 126.53 # CORR 22 - angle_coeff @angle:nb-ca-nd harmonic 71.12 126.53 # CORR 22 - angle_coeff @angle:nb-ca-nh harmonic 73.20 116.95 # SOURCE4 765 0.8040 - angle_coeff @angle:nb-ca-oh harmonic 73.57 117.30 # SOURCE4 64 0.9290 - angle_coeff @angle:nb-ca-os harmonic 72.54 119.66 # SOURCE4 76 0.6493 - angle_coeff @angle:nb-ca-sh harmonic 64.31 117.59 # SOURCE4 15 1.4616 - angle_coeff @angle:nb-ca-ss harmonic 64.10 119.30 # SOURCE4 41 1.3420 - angle_coeff @angle:nc-ca-nc harmonic 70.67 128.74 # SOURCE3 1 - angle_coeff @angle:nc-ca-nh harmonic 72.77 118.86 # SOURCE3 1 - angle_coeff @angle:nd-ca-nd harmonic 70.67 128.74 # SOURCE3 1 same_as_nc-ca-nc - angle_coeff @angle:nd-ca-nh harmonic 72.77 118.86 # SOURCE3 1 same_as_nc-ca-nh - angle_coeff @angle:nh-ca-nh harmonic 71.40 120.98 # SOURCE3 1 - angle_coeff @angle:n-ca-nc harmonic 69.66 123.86 # SOURCE3 1 - angle_coeff @angle:n-ca-nd harmonic 69.66 123.86 # SOURCE3 1 same_as_n-ca-nc - angle_coeff @angle:n-ca-nh harmonic 71.29 116.16 # SOURCE3 1 - angle_coeff @angle:no-ca-no harmonic 67.42 117.14 # SOURCE3 1 - angle_coeff @angle:oh-ca-oh harmonic 72.63 120.00 # SOURCE3 1 - angle_coeff @angle:o-ca-o harmonic 78.21 126.82 # SOURCE3 1 - angle_coeff @angle:os-ca-os harmonic 74.01 113.73 # SOURCE3 1 - angle_coeff @angle:p2-ca-p2 harmonic 94.48 121.20 # SOURCE3 1 - angle_coeff @angle:p3-ca-p3 harmonic 95.21 121.46 # SOURCE3 1 - angle_coeff @angle:p5-ca-p5 harmonic 97.33 120.00 # SOURCE3 1 - angle_coeff @angle:s4-ca-s4 harmonic 64.96 105.81 # SOURCE3 1 - angle_coeff @angle:s6-ca-s6 harmonic 66.03 105.81 # SOURCE3 1 - angle_coeff @angle:sh-ca-sh harmonic 61.27 120.24 # SOURCE3 1 - angle_coeff @angle:s-ca-s harmonic 61.42 125.14 # SOURCE3 1 - angle_coeff @angle:ss-ca-ss harmonic 62.91 115.15 # SOURCE3 1 - angle_coeff @angle:br-c-br harmonic 66.91 113.10 # SOURCE3 1 - angle_coeff @angle:br-c-c3 harmonic 63.34 110.74 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c-o harmonic 63.19 121.46 # SOURCE3 5 1.6264 - angle_coeff @angle:c1-c-c1 harmonic 65.09 115.32 # SOURCE3 1 - angle_coeff @angle:c1-c-o harmonic 69.92 122.34 # SOURCE3 1 - angle_coeff @angle:c2-c-c2 harmonic 67.17 116.78 # SOURCE3 1 - angle_coeff @angle:c2-c-ha harmonic 48.65 115.95 # SOURCE3 1 - angle_coeff @angle:c2-c-o harmonic 72.77 119.12 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c-s harmonic 64.67 119.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-c3 harmonic 62.82 116.05 # SOURCE3 11 1.0986 - angle_coeff @angle:c3-c-ca harmonic 62.59 118.54 # SOURCE4 240 1.3614 - angle_coeff @angle:c3-c-cc harmonic 63.38 117.47 # CORR 46 - angle_coeff @angle:c3-c-cd harmonic 63.38 117.47 # CORR 46 - angle_coeff @angle:c3-c-ce harmonic 63.44 116.37 # CORR 233 - angle_coeff @angle:c3-c-cf harmonic 63.44 116.37 # CORR 233 - angle_coeff @angle:c3-c-cg harmonic 64.26 115.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-ch harmonic 64.26 115.00 # SOURCE2 1 same_as_c3-c-cg - angle_coeff @angle:c3-c-cl harmonic 58.18 111.99 # SOURCE3 2 0.0125 - angle_coeff @angle:c3-c-f harmonic 66.93 110.70 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-h4 harmonic 46.11 114.40 # SOURCE4 57 0.4032 - angle_coeff @angle:c3-c-ha harmonic 46.01 115.22 # SOURCE3 15 0.3181 - angle_coeff @angle:c3-c-i harmonic 56.87 112.94 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-n2 harmonic 66.62 114.53 # SOURCE3 1 - angle_coeff @angle:c3-c-n4 harmonic 64.61 112.26 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-n harmonic 67.86 115.15 # SOURCE3 153 2.7443 - angle_coeff @angle:c3-c-ne harmonic 68.03 111.56 # CORR 12 - angle_coeff @angle:c3-c-nf harmonic 68.03 111.56 # CORR 12 - angle_coeff @angle:c3-c-o harmonic 68.03 123.11 # SOURCE3 267 3.0977 - angle_coeff @angle:c3-c-oh harmonic 69.84 112.20 # SOURCE3 14 1.8324 - angle_coeff @angle:c3-c-os harmonic 69.26 111.96 # SOURCE3 15 2.3072 - angle_coeff @angle:c3-c-p3 harmonic 74.55 116.42 # SOURCE3 3 0.1291 - angle_coeff @angle:c3-c-p5 harmonic 73.81 118.90 # SOURCE3 1 - angle_coeff @angle:c3-c-pe harmonic 74.19 114.85 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-pf harmonic 74.19 114.85 # SOURCE3 1 same_as_c3-c-pe - angle_coeff @angle:c3-c-px harmonic 74.17 115.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-py harmonic 74.48 118.16 # SOURCE3 3 1.0735 - angle_coeff @angle:c3-c-s4 harmonic 59.64 114.79 # SOURCE3 1 - angle_coeff @angle:c3-c-s6 harmonic 59.65 114.72 # SOURCE3 1 - angle_coeff @angle:c3-c-s harmonic 62.03 123.73 # SOURCE3 9 1.4528 - angle_coeff @angle:c3-c-sh harmonic 61.97 114.21 # SOURCE3 3 2.3916 - angle_coeff @angle:c3-c-ss harmonic 62.41 114.32 # SOURCE3 5 2.7478 - angle_coeff @angle:c3-c-sx harmonic 59.48 113.97 # SOURCE3 3 0.0610 - angle_coeff @angle:c3-c-sy harmonic 59.89 114.28 # SOURCE3 3 0.7341 - angle_coeff @angle:ca-c-ca harmonic 63.03 118.58 # SOURCE4 144 2.1146 - angle_coeff @angle:ca-c-cc harmonic 64.24 116.07 # CORR 257 - angle_coeff @angle:ca-c-cd harmonic 64.24 116.07 # CORR 257 - angle_coeff @angle:ca-c-ce harmonic 63.21 118.92 # CORR 36 - angle_coeff @angle:ca-c-cf harmonic 63.21 118.92 # CORR 36 - angle_coeff @angle:ca-c-h4 harmonic 46.52 115.14 # SOURCE4 30 0.7320 - angle_coeff @angle:ca-c-ha harmonic 46.80 114.12 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-n harmonic 68.47 115.14 # SOURCE4 571 1.4648 - angle_coeff @angle:ca-c-ne harmonic 67.74 114.39 # SOURCE4 5 0.2958 - angle_coeff @angle:ca-c-o harmonic 68.67 123.44 # SOURCE3 18 2.5574 - angle_coeff @angle:ca-c-oh harmonic 70.11 113.44 # SOURCE4 222 0.8421 - angle_coeff @angle:ca-c-os harmonic 68.78 115.54 # SOURCE3 5 2.6708 - angle_coeff @angle:ca-c-s harmonic 62.52 123.04 # SOURCE4 12 0.7935 - angle_coeff @angle:ca-c-sh harmonic 61.05 118.63 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-ss harmonic 62.45 115.13 # SOURCE4 12 1.0069 - angle_coeff @angle:br-cc-c harmonic 63.98 115.68 # SOURCE4 8 0.4970 - angle_coeff @angle:br-cc-cc harmonic 61.82 124.89 # SOURCE4 8 1.9479 - angle_coeff @angle:br-cc-cd harmonic 62.26 124.56 # SOURCE4 32 2.4696 - angle_coeff @angle:br-cc-na harmonic 64.60 121.42 # SOURCE4 6 0.5507 - angle_coeff @angle:c2-cc-c3 harmonic 63.27 126.11 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cc-ca harmonic 65.34 124.66 # CORR 16 - angle_coeff @angle:c2-cc-cc harmonic 66.24 121.77 # CORR 32 - angle_coeff @angle:c2-cc-cd harmonic 69.09 117.02 # SOURCE3 2 0.0703 - angle_coeff @angle:c2-cc-ha harmonic 48.69 122.72 # SOURCE3 2 0.0092 - angle_coeff @angle:c2-cc-n harmonic 67.74 126.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cc-os harmonic 70.10 120.79 # CORR 13 - angle_coeff @angle:c-c-c3 harmonic 61.72 116.86 # SOURCE3 5 0.1653 - angle_coeff @angle:c3-cc-ca harmonic 61.96 125.89 # CORR 127 - angle_coeff @angle:c3-cc-cc harmonic 64.66 115.97 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cc-cd harmonic 64.81 119.45 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cc-cf harmonic 65.34 117.84 # CORR 2 - angle_coeff @angle:c3-cc-ha harmonic 45.11 121.52 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cc-n2 harmonic 65.80 126.87 # CORR 9 - angle_coeff @angle:c3-cc-n harmonic 66.33 119.11 # CORR 68 - angle_coeff @angle:c3-cc-na harmonic 65.50 122.78 # CORR 632 - angle_coeff @angle:c3-cc-nc harmonic 65.90 120.94 # CORR 309 - angle_coeff @angle:c3-cc-nd harmonic 66.32 122.13 # CORR 475 - angle_coeff @angle:c3-cc-os harmonic 67.54 116.88 # CORR 203 - angle_coeff @angle:c3-cc-ss harmonic 61.21 121.66 # CORR 171 - angle_coeff @angle:c-c-c harmonic 62.30 111.68 # SOURCE3 2 6.1226 - angle_coeff @angle:c-c-ca harmonic 61.73 118.34 # SOURCE4 26 1.0692 - angle_coeff @angle:ca-cc-cc harmonic 67.66 111.04 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cc-cd harmonic 68.23 113.51 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cc-ce harmonic 62.51 127.87 # SOURCE4 11 1.7579 - angle_coeff @angle:ca-cc-h4 harmonic 45.57 128.66 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cc-ha harmonic 46.40 124.04 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cc-n harmonic 68.46 117.67 # CORR 18 - angle_coeff @angle:ca-cc-nc harmonic 67.69 120.67 # CORR 162 - angle_coeff @angle:ca-cc-nd harmonic 67.92 123.02 # CORR 188 - angle_coeff @angle:ca-cc-nh harmonic 67.46 122.45 # SOURCE4 9 1.4092 - angle_coeff @angle:ca-cc-oh harmonic 69.61 117.71 # CORR 21 - angle_coeff @angle:ca-cc-os harmonic 69.82 115.16 # CORR 134 - angle_coeff @angle:ca-cc-ss harmonic 62.30 120.51 # CORR 43 - angle_coeff @angle:c-cc-c2 harmonic 65.60 120.92 # CORR 22 - angle_coeff @angle:c-cc-c3 harmonic 63.60 117.42 # CORR 126 - angle_coeff @angle:c-cc-c harmonic 63.42 121.17 # CORR 64 - angle_coeff @angle:c-c-cc harmonic 64.02 111.67 # SOURCE3 4 5.5146 - angle_coeff @angle:c-cc-ca harmonic 63.55 122.95 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-cc harmonic 63.72 122.69 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c-cc harmonic 64.80 116.04 # CORR 56 - angle_coeff @angle:cc-cc-cc harmonic 67.88 110.70 # SOURCE3 54 3.4091 - angle_coeff @angle:cc-cc-cd harmonic 68.16 114.19 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cc-ce harmonic 62.78 127.20 # CORR 42 - angle_coeff @angle:cc-cc-cf harmonic 65.88 122.59 # CORR 39 - angle_coeff @angle:cc-cc-cg harmonic 63.63 126.15 # CORR 27 - angle_coeff @angle:c-cc-cd harmonic 65.25 121.42 # CORR 1708 - angle_coeff @angle:cc-c-cd harmonic 65.73 112.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-ce harmonic 63.20 122.73 # CORR 10 - angle_coeff @angle:cc-c-ce harmonic 64.64 115.68 # SOURCE4 6 1.2033 - angle_coeff @angle:cc-cc-f harmonic 66.35 119.41 # SOURCE4 7 0.4917 - angle_coeff @angle:c-cc-cg harmonic 64.98 118.14 # SOURCE4 7 0.7745 - angle_coeff @angle:cc-cc-h4 harmonic 45.56 129.47 # SOURCE3 171 2.2734 - angle_coeff @angle:cc-cc-ha harmonic 47.14 120.86 # CORR 1751 - angle_coeff @angle:c-cc-cl harmonic 58.39 116.05 # CORR 24 - angle_coeff @angle:cc-cc-n2 harmonic 69.48 121.15 # CORR 12 - angle_coeff @angle:cc-cc-n harmonic 67.95 119.89 # SOURCE3 36 0.2095 - angle_coeff @angle:cc-cc-na harmonic 72.21 106.80 # SOURCE3 33 0.6297 - angle_coeff @angle:cc-cc-nc harmonic 67.53 121.69 # CORR 105 - angle_coeff @angle:cc-cc-nd harmonic 71.15 112.56 # SOURCE3 141 4.2871 - angle_coeff @angle:cc-cc-nh harmonic 68.41 119.51 # CORR 228 - angle_coeff @angle:cc-cc-oh harmonic 68.53 121.96 # CORR 27 - angle_coeff @angle:cc-cc-os harmonic 69.34 117.23 # CORR 211 - angle_coeff @angle:cc-cc-pd harmonic 80.79 115.36 # SOURCE3 84 same_as_cd-cd-pc - angle_coeff @angle:cc-cc-ss harmonic 62.45 120.12 # CORR 31 - angle_coeff @angle:cc-cc-sy harmonic 59.22 128.36 # SOURCE4 8 0.9813 - angle_coeff @angle:c-c-cd harmonic 64.02 111.67 # SOURCE3 4 5.5146 - angle_coeff @angle:cd-cc-cd harmonic 67.89 120.23 # CORR 133 - angle_coeff @angle:cd-cc-ce harmonic 63.67 128.41 # CORR 210 - angle_coeff @angle:cd-cc-cl harmonic 57.46 123.70 # CORR 62 - angle_coeff @angle:cd-cc-f harmonic 67.42 121.08 # SOURCE4 28 0.8788 - angle_coeff @angle:cd-cc-h4 harmonic 47.19 129.11 # SOURCE3 418 3.1355 - angle_coeff @angle:cd-cc-ha harmonic 48.35 122.89 # SOURCE3 584 2.9334 - angle_coeff @angle:cd-cc-n harmonic 70.72 115.52 # SOURCE3 52 1.3322 - angle_coeff @angle:cd-cc-na harmonic 72.91 109.42 # SOURCE3 265 2.6051 - angle_coeff @angle:cd-cc-nc harmonic 72.01 111.75 # CORR 1101 - angle_coeff @angle:cd-cc-nh harmonic 68.69 123.89 # CORR 106 - angle_coeff @angle:cd-cc-no harmonic 65.78 128.95 # SOURCE4 117 1.4740 - angle_coeff @angle:cd-cc-oh harmonic 69.56 123.89 # CORR 106 - angle_coeff @angle:cd-cc-os harmonic 69.96 120.30 # SOURCE3 64 5.4354 - angle_coeff @angle:cd-cc-ss harmonic 65.44 111.55 # CORR 884 - angle_coeff @angle:cd-cc-sy harmonic 60.54 124.91 # CORR 41 - angle_coeff @angle:ce-cc-na harmonic 66.32 124.22 # CORR 48 - angle_coeff @angle:ce-cc-nc harmonic 67.01 121.29 # CORR 37 - angle_coeff @angle:ce-cc-nd harmonic 67.80 121.51 # CORR 37 - angle_coeff @angle:ce-cc-os harmonic 68.17 119.03 # CORR 66 - angle_coeff @angle:ce-cc-ss harmonic 61.83 121.44 # CORR 38 - angle_coeff @angle:c-cc-f harmonic 66.16 116.87 # SOURCE4 16 0.5322 - angle_coeff @angle:cg-cc-na harmonic 67.51 122.35 # SOURCE4 5 0.8112 - angle_coeff @angle:cg-cc-ss harmonic 62.33 120.70 # SOURCE4 12 0.9090 - angle_coeff @angle:cc-c-h4 harmonic 47.13 115.45 # SOURCE4 5 0.8021 - angle_coeff @angle:c-cc-ha harmonic 46.99 117.02 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cc-na harmonic 59.37 121.61 # SOURCE4 12 0.3436 - angle_coeff @angle:cl-cc-nd harmonic 59.35 122.97 # CORR 6 - angle_coeff @angle:cl-cc-ss harmonic 58.09 119.85 # SOURCE4 11 1.0626 - angle_coeff @angle:c-cc-n2 harmonic 68.54 120.89 # CORR 2 - angle_coeff @angle:c-cc-n harmonic 68.11 116.32 # CORR 21 - angle_coeff @angle:cc-c-n harmonic 70.19 111.86 # SOURCE3 36 2.3407 - angle_coeff @angle:c-cc-nc harmonic 66.19 123.47 # CORR 24 - angle_coeff @angle:cc-c-nd harmonic 67.92 116.21 # CORR 33 - angle_coeff @angle:c-cc-nd harmonic 67.50 121.67 # CORR 47 - angle_coeff @angle:c-cc-ne harmonic 67.11 119.88 # SOURCE4 6 0.3139 - angle_coeff @angle:cc-c-o harmonic 68.91 125.71 # SOURCE3 66 2.4784 - angle_coeff @angle:c-cc-oh harmonic 70.04 113.64 # CORR 53 - angle_coeff @angle:cc-c-oh harmonic 71.00 113.10 # CORR 85 - angle_coeff @angle:c-cc-os harmonic 67.83 119.39 # CORR 78 - angle_coeff @angle:cc-c-os harmonic 70.50 112.30 # SOURCE3 6 2.7842 - angle_coeff @angle:cc-c-s harmonic 61.67 127.94 # SOURCE4 12 0.9342 - angle_coeff @angle:cc-c-ss harmonic 63.47 112.52 # SOURCE4 10 0.6933 - angle_coeff @angle:cx-cc-nd harmonic 65.61 127.75 # SOURCE4 12 1.7156 - angle_coeff @angle:cx-cc-os harmonic 67.94 118.08 # SOURCE4 10 0.0955 - angle_coeff @angle:cd-c-cd harmonic 64.80 116.04 # CORR 56 - angle_coeff @angle:cd-c-cx harmonic 63.88 117.46 # SOURCE4 13 0.1625 - angle_coeff @angle:cd-c-n harmonic 70.19 111.86 # SOURCE3 36 2.3407 - angle_coeff @angle:cd-c-nc harmonic 67.92 116.21 # CORR 33 - angle_coeff @angle:cd-c-nd harmonic 68.65 113.75 # SOURCE4 14 0.0860 - angle_coeff @angle:cd-c-o harmonic 68.91 125.71 # SOURCE3 66 2.4784 - angle_coeff @angle:cd-c-oh harmonic 71.00 113.10 # CORR 85 - angle_coeff @angle:cd-c-os harmonic 70.50 112.30 # SOURCE3 6 2.7842 - angle_coeff @angle:ce-c-ce harmonic 64.34 115.80 # CORR 74 - angle_coeff @angle:ce-c-cf harmonic 64.04 116.89 # SOURCE4 11 1.6021 - angle_coeff @angle:ce-c-cx harmonic 63.95 116.25 # SOURCE4 6 0.6351 - angle_coeff @angle:ce-c-h4 harmonic 46.93 114.88 # SOURCE4 19 0.3355 - angle_coeff @angle:ce-c-ha harmonic 46.93 115.22 # SOURCE3 7 2.4188 - angle_coeff @angle:ce-c-n harmonic 68.80 115.27 # CORR 32 - angle_coeff @angle:ce-c-o harmonic 69.27 122.92 # SOURCE3 17 3.5085 - angle_coeff @angle:ce-c-oh harmonic 70.32 114.09 # CORR 128 - angle_coeff @angle:ce-c-os harmonic 70.16 112.28 # CORR 149 - angle_coeff @angle:ce-c-s harmonic 64.09 117.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-c-ss harmonic 63.94 110.39 # SOURCE4 5 0.6050 - angle_coeff @angle:cf-c-cf harmonic 64.34 115.80 # CORR 74 - angle_coeff @angle:cf-c-ha harmonic 46.93 115.22 # SOURCE3 7 same_as_ce-c-ha - angle_coeff @angle:cf-c-n harmonic 68.80 115.27 # CORR 32 - angle_coeff @angle:cf-c-o harmonic 69.27 122.92 # SOURCE3 17 3.5085 - angle_coeff @angle:cf-c-oh harmonic 70.32 114.09 # CORR 128 - angle_coeff @angle:cf-c-os harmonic 70.16 112.28 # CORR 149 - angle_coeff @angle:cf-c-s harmonic 64.09 117.80 # SOURCE3 1 same_as_ce-c-s - angle_coeff @angle:cg-c-cg harmonic 65.44 115.38 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-c-ha harmonic 47.80 113.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-c-o harmonic 70.21 122.31 # SOURCE3 2 0.0000 - angle_coeff @angle:c-c-h4 harmonic 44.62 116.36 # SOURCE4 5 0.5586 - angle_coeff @angle:h4-cc-n harmonic 50.39 117.62 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cc-na harmonic 50.22 119.66 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cc-nc harmonic 50.00 120.03 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cc-nd harmonic 51.39 119.11 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cc-os harmonic 52.27 111.89 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cc-ss harmonic 42.95 117.75 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cc-n harmonic 50.84 115.72 # CORR 20 - angle_coeff @angle:h5-cc-na harmonic 49.76 122.10 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cc-nc harmonic 49.29 123.70 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cc-nd harmonic 50.13 125.38 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cc-os harmonic 51.30 116.33 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cc-ss harmonic 42.19 122.00 # SOURCE3 6 0.7237 - angle_coeff @angle:c-c-ha harmonic 44.85 115.43 # SOURCE2 3 0.6549 - angle_coeff @angle:ha-cc-na harmonic 49.82 121.50 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-cc-nc harmonic 50.73 116.54 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cc-nd harmonic 51.41 118.88 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cc-os harmonic 52.49 110.86 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cc-pd harmonic 53.59 121.76 # SOURCE3 84 same_as_ha-cd-pc - angle_coeff @angle:ha-cc-ss harmonic 42.26 121.64 # SOURCE2 5 1.3276 - angle_coeff @angle:ch-c-ch harmonic 65.44 115.38 # SOURCE3 1 same_as_cg-c-cg - angle_coeff @angle:ch-c-ha harmonic 47.80 113.90 # SOURCE2 1 same_as_cg-c-ha - angle_coeff @angle:ch-c-o harmonic 70.21 122.31 # SOURCE3 2 same_as_cg-c-o - angle_coeff @angle:cl-c-cl harmonic 54.78 111.30 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-f harmonic 59.05 112.00 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-ha harmonic 40.42 109.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-o harmonic 59.78 121.51 # SOURCE3 6 1.6987 - angle_coeff @angle:cl-c-s harmonic 56.74 127.60 # SOURCE2 1 0.0000 - angle_coeff @angle:c-c-n harmonic 67.53 112.14 # SOURCE4 53 2.1247 - angle_coeff @angle:na-cc-nc harmonic 70.72 121.62 # CORR 231 - angle_coeff @angle:na-cc-nd harmonic 74.78 112.02 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cc-no harmonic 68.48 124.90 # SOURCE4 48 0.7933 - angle_coeff @angle:na-cc-oh harmonic 73.25 117.26 # SOURCE4 16 0.9090 - angle_coeff @angle:na-cc-sx harmonic 63.25 117.04 # SOURCE4 13 0.4187 - angle_coeff @angle:na-cc-sy harmonic 63.13 120.55 # SOURCE4 7 1.7547 - angle_coeff @angle:nc-cc-nd harmonic 73.35 115.96 # CORR 222 - angle_coeff @angle:nc-cc-nh harmonic 72.33 116.85 # CORR 35 - angle_coeff @angle:nc-cc-no harmonic 69.31 121.54 # SOURCE4 7 0.9221 - angle_coeff @angle:nc-cc-ss harmonic 64.63 119.86 # SOURCE3 2 0.0000 - angle_coeff @angle:nd-cc-nd harmonic 70.88 128.17 # SOURCE4 7 0.0269 - angle_coeff @angle:nd-cc-ne harmonic 69.29 129.66 # SOURCE4 7 0.4306 - angle_coeff @angle:nd-cc-nh harmonic 72.41 120.11 # SOURCE3 5 0.9313 - angle_coeff @angle:nd-cc-no harmonic 69.90 122.68 # SOURCE4 16 0.3393 - angle_coeff @angle:nd-cc-oh harmonic 72.93 121.54 # CORR 22 - angle_coeff @angle:nd-cc-os harmonic 73.85 116.29 # CORR 209 - angle_coeff @angle:nd-cc-sh harmonic 62.75 124.92 # SOURCE4 5 0.9563 - angle_coeff @angle:nd-cc-ss harmonic 66.51 114.51 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cc-sx harmonic 60.81 127.60 # SOURCE4 14 1.1650 - angle_coeff @angle:nd-cc-sy harmonic 62.75 123.08 # SOURCE4 13 1.0531 - angle_coeff @angle:ne-cc-ss harmonic 65.39 116.99 # SOURCE4 7 0.1657 - angle_coeff @angle:nh-cc-nh harmonic 72.93 115.96 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-cc-os harmonic 72.96 116.69 # CORR 25 - angle_coeff @angle:nh-cc-ss harmonic 64.19 121.94 # CORR 91 - angle_coeff @angle:n-cc-n2 harmonic 74.78 114.48 # SOURCE4 15 2.3208 - angle_coeff @angle:n-cc-na harmonic 70.47 122.14 # CORR 59 - angle_coeff @angle:n-cc-nc harmonic 69.35 125.66 # CORR 64 - angle_coeff @angle:n-cc-nd harmonic 71.12 122.98 # CORR 229 - angle_coeff @angle:n-cc-nh harmonic 72.22 116.87 # CORR 79 - angle_coeff @angle:no-cc-os harmonic 71.01 117.59 # SOURCE4 62 0.2199 - angle_coeff @angle:no-cc-ss harmonic 63.76 121.10 # SOURCE4 10 0.0957 - angle_coeff @angle:n-cc-ss harmonic 63.75 123.03 # CORR 45 - angle_coeff @angle:c-c-o harmonic 67.16 120.99 # SOURCE4 233 2.0333 - angle_coeff @angle:c-c-oh harmonic 68.20 113.23 # SOURCE3 5 0.5615 - angle_coeff @angle:c-c-os harmonic 68.18 111.39 # SOURCE4 14 0.4038 - angle_coeff @angle:os-cc-ss harmonic 61.99 132.01 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-cc-ss harmonic 62.44 121.37 # CORR 22 - angle_coeff @angle:ss-cc-sy harmonic 61.51 121.70 # CORR 39 - angle_coeff @angle:cx-c-cx harmonic 85.45 64.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-c-n harmonic 68.69 114.49 # SOURCE4 23 1.4914 - angle_coeff @angle:cx-c-o harmonic 68.88 122.82 # SOURCE4 97 2.2075 - angle_coeff @angle:cx-c-oh harmonic 70.49 112.32 # SOURCE4 10 0.6413 - angle_coeff @angle:cx-c-os harmonic 70.06 111.48 # SOURCE4 16 1.3998 - angle_coeff @angle:cy-c-cy harmonic 70.14 90.55 # SOURCE2 2 2.4500 - angle_coeff @angle:cy-c-n harmonic 75.43 91.54 # SOURCE4 249 0.5104 - angle_coeff @angle:cy-c-o harmonic 64.27 135.04 # SOURCE4 253 1.3450 - angle_coeff @angle:cy-c-oh harmonic 69.09 112.48 # SOURCE4 5 1.0793 - angle_coeff @angle:cy-c-os harmonic 74.55 94.89 # SOURCE4 8 0.6016 - angle_coeff @angle:c2-cd-c3 harmonic 63.27 126.11 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cd-ca harmonic 65.34 124.66 # CORR 16 - angle_coeff @angle:c2-cd-cc harmonic 69.09 117.02 # SOURCE3 2 same_as_c2-cc-cd - angle_coeff @angle:c2-cd-cd harmonic 66.24 121.77 # CORR 32 - angle_coeff @angle:c2-cd-ha harmonic 48.69 122.72 # SOURCE3 2 same_as_c2-cc-ha - angle_coeff @angle:c2-cd-n harmonic 67.74 126.90 # SOURCE3 1 same_as_c2-cc-n - angle_coeff @angle:c2-cd-os harmonic 70.10 120.79 # CORR 13 - angle_coeff @angle:c3-cd-ca harmonic 61.96 125.89 # CORR 127 - angle_coeff @angle:c3-cd-cc harmonic 64.81 119.45 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cd-cd harmonic 64.66 115.97 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cd-ce harmonic 65.34 117.84 # CORR 2 - angle_coeff @angle:c3-cd-ha harmonic 45.11 121.52 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cd-n2 harmonic 65.80 126.87 # CORR 9 - angle_coeff @angle:c3-cd-n harmonic 66.33 119.11 # CORR 68 - angle_coeff @angle:c3-cd-na harmonic 65.50 122.78 # CORR 632 - angle_coeff @angle:c3-cd-nc harmonic 66.32 122.13 # CORR 475 - angle_coeff @angle:c3-cd-nd harmonic 65.90 120.94 # CORR 309 - angle_coeff @angle:c3-cd-os harmonic 67.54 116.88 # CORR 203 - angle_coeff @angle:c3-cd-ss harmonic 61.21 121.66 # CORR 171 - angle_coeff @angle:ca-cd-cc harmonic 68.23 113.51 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cd-cd harmonic 67.66 111.04 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cd-ce harmonic 65.09 125.10 # SOURCE4 9 1.9265 - angle_coeff @angle:ca-cd-h4 harmonic 45.57 128.66 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cd-ha harmonic 46.40 124.04 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cd-n harmonic 68.46 117.67 # CORR 18 - angle_coeff @angle:ca-cd-na harmonic 67.03 123.45 # SOURCE4 39 1.9138 - angle_coeff @angle:ca-cd-nc harmonic 67.92 123.02 # CORR 188 - angle_coeff @angle:ca-cd-nd harmonic 67.69 120.67 # CORR 162 - angle_coeff @angle:ca-cd-oh harmonic 69.61 117.71 # CORR 21 - angle_coeff @angle:ca-cd-os harmonic 69.82 115.16 # CORR 134 - angle_coeff @angle:ca-cd-ss harmonic 62.30 120.51 # CORR 43 - angle_coeff @angle:c-cd-c2 harmonic 65.60 120.92 # CORR 22 - angle_coeff @angle:c-cd-c3 harmonic 63.60 117.42 # CORR 126 - angle_coeff @angle:c-cd-c harmonic 63.42 121.17 # CORR 64 - angle_coeff @angle:c-cd-ca harmonic 63.55 122.95 # SOURCE3 1 same_as_c-cc-ca - angle_coeff @angle:c-cd-cc harmonic 65.25 121.42 # CORR 1708 - angle_coeff @angle:cc-cd-cc harmonic 67.89 120.23 # CORR 133 - angle_coeff @angle:cc-cd-cd harmonic 68.16 114.19 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cd-cf harmonic 63.67 128.41 # CORR 210 - angle_coeff @angle:cc-cd-ch harmonic 64.92 126.05 # SOURCE4 30 1.4695 - angle_coeff @angle:cc-cd-cl harmonic 57.46 123.70 # CORR 62 - angle_coeff @angle:cc-cd-cy harmonic 63.93 122.13 # SOURCE4 10 0.8509 - angle_coeff @angle:c-cd-cd harmonic 63.72 122.69 # SOURCE3 2 0.0000 - angle_coeff @angle:c-cd-cf harmonic 63.20 122.73 # CORR 10 - angle_coeff @angle:cc-cd-h4 harmonic 47.19 129.11 # SOURCE3 418 3.1355 - angle_coeff @angle:cc-cd-ha harmonic 48.35 122.89 # SOURCE3 584 2.9334 - angle_coeff @angle:c-cd-cl harmonic 58.39 116.05 # CORR 24 - angle_coeff @angle:cc-cd-n harmonic 70.72 115.52 # SOURCE3 52 1.3322 - angle_coeff @angle:cc-cd-na harmonic 72.91 109.42 # SOURCE3 265 2.6051 - angle_coeff @angle:cc-cd-nc harmonic 69.42 123.82 # SOURCE4 14 0.3678 - angle_coeff @angle:cc-cd-nd harmonic 72.01 111.75 # CORR 1101 - angle_coeff @angle:cc-cd-nh harmonic 68.69 123.89 # CORR 106 - angle_coeff @angle:cc-cd-oh harmonic 69.56 123.89 # CORR 106 - angle_coeff @angle:cc-cd-os harmonic 69.96 120.30 # SOURCE3 64 5.4354 - angle_coeff @angle:cc-cd-ss harmonic 65.44 111.55 # CORR 884 - angle_coeff @angle:cc-cd-sy harmonic 60.54 124.91 # CORR 41 - angle_coeff @angle:cd-cd-cd harmonic 67.88 110.70 # SOURCE3 54 3.4091 - angle_coeff @angle:cd-cd-ce harmonic 65.88 122.59 # CORR 39 - angle_coeff @angle:cd-cd-cf harmonic 62.78 127.20 # CORR 42 - angle_coeff @angle:cd-cd-ch harmonic 63.63 126.15 # CORR 27 - angle_coeff @angle:cd-cd-cy harmonic 63.17 120.93 # SOURCE4 6 1.2205 - angle_coeff @angle:cd-cd-h4 harmonic 45.56 129.47 # SOURCE3 171 2.2734 - angle_coeff @angle:cd-cd-ha harmonic 47.14 120.86 # CORR 1751 - angle_coeff @angle:cd-cd-n2 harmonic 69.48 121.15 # CORR 12 - angle_coeff @angle:cd-cd-n harmonic 67.95 119.89 # SOURCE3 36 0.2095 - angle_coeff @angle:cd-cd-na harmonic 72.21 106.80 # SOURCE3 33 same_as_cc-cc-na - angle_coeff @angle:cd-cd-nc harmonic 71.15 112.56 # SOURCE3 141 4.2871 - angle_coeff @angle:cd-cd-nd harmonic 67.53 121.69 # CORR 105 - angle_coeff @angle:cd-cd-nh harmonic 68.41 119.51 # CORR 228 - angle_coeff @angle:cd-cd-oh harmonic 68.53 121.96 # CORR 27 - angle_coeff @angle:cd-cd-os harmonic 69.34 117.23 # CORR 211 - angle_coeff @angle:cd-cd-pc harmonic 80.79 115.36 # SOURCE3 84 3.2889 - angle_coeff @angle:cd-cd-ss harmonic 62.45 120.12 # CORR 31 - angle_coeff @angle:ce-cd-nd harmonic 68.22 124.90 # SOURCE4 5 2.3975 - angle_coeff @angle:cf-cd-na harmonic 66.32 124.22 # CORR 48 - angle_coeff @angle:cf-cd-nc harmonic 67.80 121.51 # CORR 37 - angle_coeff @angle:cf-cd-nd harmonic 67.01 121.29 # CORR 37 - angle_coeff @angle:cf-cd-os harmonic 68.17 119.03 # CORR 66 - angle_coeff @angle:cf-cd-ss harmonic 61.83 121.44 # CORR 38 - angle_coeff @angle:c-cd-h4 harmonic 46.77 118.19 # SOURCE4 8 0.2226 - angle_coeff @angle:c-cd-ha harmonic 46.99 117.02 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cd-nc harmonic 59.35 122.97 # CORR 6 - angle_coeff @angle:c-cd-n2 harmonic 68.54 120.89 # CORR 2 - angle_coeff @angle:c-cd-n harmonic 68.11 116.32 # CORR 21 - angle_coeff @angle:c-cd-nc harmonic 67.50 121.67 # CORR 47 - angle_coeff @angle:c-cd-nd harmonic 66.19 123.47 # CORR 24 - angle_coeff @angle:c-cd-oh harmonic 70.04 113.64 # CORR 53 - angle_coeff @angle:c-cd-os harmonic 67.83 119.39 # CORR 78 - angle_coeff @angle:h4-cd-n harmonic 50.39 117.62 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cd-na harmonic 50.22 119.66 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cd-nc harmonic 51.39 119.11 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cd-nd harmonic 50.00 120.03 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cd-os harmonic 52.27 111.89 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cd-ss harmonic 42.95 117.75 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cd-n harmonic 50.84 115.72 # CORR 20 - angle_coeff @angle:h5-cd-na harmonic 49.76 122.10 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cd-nc harmonic 50.13 125.38 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cd-nd harmonic 49.29 123.70 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cd-os harmonic 51.30 116.33 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cd-ss harmonic 42.19 122.00 # SOURCE3 6 0.7237 - angle_coeff @angle:ha-cd-na harmonic 49.82 121.50 # SOURCE2 1 same_as_ha-cc-na - angle_coeff @angle:ha-cd-nc harmonic 51.41 118.88 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cd-nd harmonic 50.73 116.54 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cd-os harmonic 52.49 110.86 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cd-pc harmonic 53.59 121.76 # SOURCE3 84 2.2216 - angle_coeff @angle:ha-cd-ss harmonic 42.26 121.64 # SOURCE2 5 same_as_ha-cc-ss - angle_coeff @angle:na-cd-nc harmonic 74.78 112.02 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cd-nd harmonic 70.72 121.62 # CORR 231 - angle_coeff @angle:na-cd-nh harmonic 72.43 116.98 # SOURCE4 46 1.4937 - angle_coeff @angle:na-cd-ss harmonic 67.07 111.46 # SOURCE4 20 0.8600 - angle_coeff @angle:nc-cd-nd harmonic 73.35 115.96 # CORR 222 - angle_coeff @angle:nc-cd-nh harmonic 72.41 120.11 # SOURCE3 5 0.9313 - angle_coeff @angle:nc-cd-oh harmonic 72.93 121.54 # CORR 22 - angle_coeff @angle:nc-cd-os harmonic 73.85 116.29 # CORR 209 - angle_coeff @angle:nc-cd-ss harmonic 66.51 114.51 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cd-nd harmonic 69.47 125.58 # SOURCE4 13 0.4672 - angle_coeff @angle:nd-cd-nh harmonic 72.33 116.85 # CORR 35 - angle_coeff @angle:nd-cd-ss harmonic 64.63 119.86 # SOURCE3 2 same_as_nc-cc-ss - angle_coeff @angle:nh-cd-nh harmonic 72.93 115.96 # SOURCE3 1 same_as_nh-cc-nh - angle_coeff @angle:nh-cd-os harmonic 72.96 116.69 # CORR 25 - angle_coeff @angle:nh-cd-ss harmonic 64.19 121.94 # CORR 91 - angle_coeff @angle:n-cd-na harmonic 70.47 122.14 # CORR 59 - angle_coeff @angle:n-cd-nc harmonic 71.12 122.98 # CORR 229 - angle_coeff @angle:n-cd-nd harmonic 69.35 125.66 # CORR 64 - angle_coeff @angle:n-cd-nh harmonic 72.22 116.87 # CORR 79 - angle_coeff @angle:n-cd-ss harmonic 63.75 123.03 # CORR 45 - angle_coeff @angle:oh-cd-os harmonic 75.54 111.61 # SOURCE4 6 1.1909 - angle_coeff @angle:os-cd-ss harmonic 61.99 132.01 # SOURCE3 1 same_as_os-cc-ss - angle_coeff @angle:ss-cd-ss harmonic 62.44 121.37 # CORR 22 - angle_coeff @angle:ss-cd-sy harmonic 61.51 121.70 # CORR 39 - angle_coeff @angle:c2-ce-c3 harmonic 64.30 122.89 # SOURCE3 7 1.0449 - angle_coeff @angle:c2-ce-ca harmonic 65.16 123.08 # SOURCE3 6 2.1589 - angle_coeff @angle:c2-ce-cc harmonic 65.62 123.27 # CORR 72 - angle_coeff @angle:c2-ce-ce harmonic 65.73 123.08 # SOURCE3 12 0.6518 - angle_coeff @angle:c2-ce-cg harmonic 66.66 121.67 # CORR 21 - angle_coeff @angle:c2-ce-cl harmonic 57.87 119.51 # SOURCE4 24 1.4963 - angle_coeff @angle:c2-ce-h4 harmonic 48.64 125.58 # SOURCE4 11 0.9381 - angle_coeff @angle:c2-ce-ha harmonic 49.56 121.10 # SOURCE3 46 2.4054 - angle_coeff @angle:c2-ce-n1 harmonic 72.67 117.85 # SOURCE4 7 0.3180 - angle_coeff @angle:c2-ce-n2 harmonic 70.34 128.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ce-na harmonic 69.29 119.19 # SOURCE4 5 0.8452 - angle_coeff @angle:c2-ce-ne harmonic 69.73 118.32 # SOURCE3 7 1.0468 - angle_coeff @angle:c2-ce-oh harmonic 70.32 123.78 # SOURCE4 10 1.8182 - angle_coeff @angle:c2-ce-p2 harmonic 77.91 118.24 # SOURCE3 1 - angle_coeff @angle:c2-ce-pe harmonic 77.59 118.76 # SOURCE3 8 2.3984 - angle_coeff @angle:c2-ce-px harmonic 77.17 119.72 # SOURCE3 6 0.5213 - angle_coeff @angle:c2-ce-py harmonic 77.39 122.13 # SOURCE3 5 3.1367 - angle_coeff @angle:c2-ce-sx harmonic 61.64 119.87 # SOURCE3 5 0.8557 - angle_coeff @angle:c2-ce-sy harmonic 61.96 120.35 # SOURCE3 5 0.5401 - angle_coeff @angle:c3-ce-ca harmonic 62.76 119.28 # CORR 178 - angle_coeff @angle:c3-ce-cc harmonic 63.42 118.22 # CORR 39 - angle_coeff @angle:c3-ce-ce harmonic 63.80 116.99 # CORR 244 - angle_coeff @angle:c3-ce-cf harmonic 64.52 122.11 # CORR 221 - angle_coeff @angle:c3-ce-cg harmonic 63.79 118.48 # SOURCE4 8 1.4756 - angle_coeff @angle:c3-ce-n2 harmonic 66.92 122.70 # CORR 81 - angle_coeff @angle:c3-ce-nf harmonic 67.26 120.75 # SOURCE4 6 2.1938 - angle_coeff @angle:c3-ce-nh harmonic 65.76 119.90 # SOURCE4 5 0.9634 - angle_coeff @angle:ca-ce-ca harmonic 63.94 117.58 # CORR 112 - angle_coeff @angle:ca-ce-cc harmonic 64.21 118.06 # CORR 17 - angle_coeff @angle:ca-ce-ce harmonic 63.84 119.62 # SOURCE4 14 1.9171 - angle_coeff @angle:ca-ce-cf harmonic 64.07 127.39 # CORR 318 - angle_coeff @angle:ca-ce-cl harmonic 57.99 114.22 # SOURCE4 6 1.3164 - angle_coeff @angle:ca-ce-h4 harmonic 46.71 116.86 # SOURCE4 74 0.9179 - angle_coeff @angle:ca-ce-ha harmonic 47.07 115.16 # CORR 345 - angle_coeff @angle:ca-ce-n2 harmonic 68.51 120.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ce-nf harmonic 67.74 122.66 # CORR 22 - angle_coeff @angle:ca-ce-nh harmonic 67.87 115.51 # SOURCE4 93 0.9284 - angle_coeff @angle:ca-ce-oh harmonic 68.85 116.37 # CORR 11 - angle_coeff @angle:ca-ce-os harmonic 68.60 115.58 # SOURCE4 8 1.0735 - angle_coeff @angle:ca-ce-ss harmonic 61.21 117.73 # SOURCE4 5 1.1596 - angle_coeff @angle:c-ce-c2 harmonic 65.82 120.42 # SOURCE3 13 1.8877 - angle_coeff @angle:c-ce-c3 harmonic 63.35 116.92 # CORR 188 - angle_coeff @angle:c-ce-c harmonic 62.59 122.38 # CORR 23 - angle_coeff @angle:c-ce-ca harmonic 63.79 117.98 # SOURCE4 8 1.5129 - angle_coeff @angle:cc-ce-cd harmonic 63.28 130.36 # SOURCE4 5 2.3402 - angle_coeff @angle:cc-ce-cf harmonic 64.87 126.20 # CORR 88 - angle_coeff @angle:c-ce-cd harmonic 63.81 126.07 # CORR 2 - angle_coeff @angle:c-ce-ce harmonic 63.46 120.89 # SOURCE4 16 1.8719 - angle_coeff @angle:c-ce-cf harmonic 64.26 126.41 # SOURCE3 2 5.7847 - angle_coeff @angle:c-ce-cg harmonic 64.57 118.32 # SOURCE4 15 1.0595 - angle_coeff @angle:cc-ce-h4 harmonic 47.52 115.40 # SOURCE4 29 0.8744 - angle_coeff @angle:cc-ce-ha harmonic 47.53 115.45 # CORR 113 - angle_coeff @angle:c-ce-cl harmonic 57.67 115.40 # SOURCE4 6 1.0958 - angle_coeff @angle:cc-ce-n2 harmonic 68.94 121.28 # CORR 69 - angle_coeff @angle:cc-ce-nh harmonic 67.31 119.17 # SOURCE4 8 2.1378 - angle_coeff @angle:c-ce-cy harmonic 72.72 88.22 # SOURCE4 19 0.3234 - angle_coeff @angle:cd-ce-ce harmonic 64.81 124.49 # CORR 12 - angle_coeff @angle:cd-ce-ha harmonic 49.97 115.48 # CORR 39 - angle_coeff @angle:ce-ce-ce harmonic 64.55 118.74 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ce-cf harmonic 65.46 124.19 # CORR 341 - angle_coeff @angle:ce-ce-cl harmonic 57.29 117.93 # SOURCE4 12 0.2639 - angle_coeff @angle:ce-ce-h4 harmonic 47.06 117.97 # CORR 19 - angle_coeff @angle:ce-ce-ha harmonic 47.50 115.90 # SOURCE3 12 0.4670 - angle_coeff @angle:ce-ce-n1 harmonic 66.79 127.15 # CORR 4 - angle_coeff @angle:ce-ce-n2 harmonic 69.57 119.33 # CORR 13 - angle_coeff @angle:ce-ce-oh harmonic 69.29 116.89 # SOURCE4 11 2.0380 - angle_coeff @angle:cf-ce-cg harmonic 66.10 123.79 # CORR 41 - angle_coeff @angle:cf-ce-cy harmonic 60.53 137.74 # SOURCE4 13 0.3952 - angle_coeff @angle:cf-ce-h4 harmonic 49.02 123.76 # SOURCE4 5 1.0909 - angle_coeff @angle:cf-ce-ha harmonic 50.21 118.12 # CORR 655 - angle_coeff @angle:cf-ce-n1 harmonic 72.03 120.03 # SOURCE4 6 1.9451 - angle_coeff @angle:cf-ce-n harmonic 72.60 108.25 # CORR 64 - angle_coeff @angle:cf-ce-nh harmonic 69.48 121.52 # SOURCE4 12 2.0106 - angle_coeff @angle:cf-ce-oh harmonic 70.92 121.78 # CORR 24 - angle_coeff @angle:cg-ce-cg harmonic 65.58 118.26 # CORR 7 - angle_coeff @angle:cg-ce-ha harmonic 47.93 116.54 # CORR 18 - angle_coeff @angle:cg-ce-n1 harmonic 69.49 119.50 # CORR 2 - angle_coeff @angle:cg-ce-n2 harmonic 69.59 121.43 # SOURCE4 6 0.8382 - angle_coeff @angle:c-ce-ha harmonic 46.59 117.26 # SOURCE3 11 2.7158 - angle_coeff @angle:c-ce-n harmonic 66.20 118.62 # CORR 137 - angle_coeff @angle:c-ce-nh harmonic 67.79 115.62 # CORR 19 - angle_coeff @angle:c-ce-oh harmonic 68.34 117.92 # SOURCE4 5 1.4580 - angle_coeff @angle:c-ce-os harmonic 69.09 113.78 # SOURCE4 21 1.8258 - angle_coeff @angle:h4-ce-n1 harmonic 52.58 116.36 # SOURCE4 7 0.2182 - angle_coeff @angle:h4-ce-n2 harmonic 52.36 121.58 # CORR 116 - angle_coeff @angle:h4-ce-ne harmonic 49.72 115.81 # SOURCE4 7 1.9836 - angle_coeff @angle:ha-ce-n1 harmonic 52.70 115.96 # CORR 4 - angle_coeff @angle:ha-ce-n2 harmonic 52.85 119.51 # SOURCE3 2 0.4623 - angle_coeff @angle:ha-ce-ne harmonic 49.16 118.59 # SOURCE3 5 1.1113 - angle_coeff @angle:ha-ce-nh harmonic 50.62 114.99 # CORR 2 - angle_coeff @angle:ha-ce-p2 harmonic 51.40 120.11 # SOURCE3 1 - angle_coeff @angle:ha-ce-pe harmonic 51.44 119.33 # SOURCE3 6 0.8966 - angle_coeff @angle:ha-ce-px harmonic 51.66 117.90 # SOURCE3 6 0.1809 - angle_coeff @angle:ha-ce-py harmonic 52.32 118.72 # SOURCE3 3 0.3064 - angle_coeff @angle:ha-ce-sx harmonic 41.85 115.45 # SOURCE3 3 0.6640 - angle_coeff @angle:ha-ce-sy harmonic 42.34 114.86 # SOURCE3 3 0.4717 - angle_coeff @angle:n2-ce-nh harmonic 71.56 124.96 # CORR 92 - angle_coeff @angle:n2-ce-os harmonic 74.58 118.13 # SOURCE4 6 0.1367 - angle_coeff @angle:n2-ce-ss harmonic 64.40 117.23 # SOURCE4 6 2.0518 - angle_coeff @angle:ne-ce-ne harmonic 68.07 123.87 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ce-nh harmonic 71.89 112.91 # SOURCE4 12 1.1263 - angle_coeff @angle:nf-ce-nh harmonic 73.31 118.13 # SOURCE4 6 0.5842 - angle_coeff @angle:pe-ce-pe harmonic 92.40 129.79 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ce-py harmonic 102.62 108.06 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-ce-sx harmonic 60.61 120.32 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-ce-sy harmonic 61.21 119.97 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cf-c3 harmonic 64.30 122.89 # SOURCE3 7 same_as_c2-ce-c3 - angle_coeff @angle:c2-cf-ca harmonic 65.16 123.08 # SOURCE3 6 same_as_c2-ce-ca - angle_coeff @angle:c2-cf-cd harmonic 65.62 123.27 # CORR 72 - angle_coeff @angle:c2-cf-cf harmonic 65.73 123.08 # SOURCE3 12 same_as_c2-ce-ce - angle_coeff @angle:c2-cf-ch harmonic 66.66 121.67 # CORR 21 - angle_coeff @angle:c2-cf-ha harmonic 49.56 121.10 # SOURCE3 46 same_as_c2-ce-ha - angle_coeff @angle:c2-cf-n2 harmonic 70.34 128.70 # SOURCE3 1 same_as_c2-ce-n2 - angle_coeff @angle:c2-cf-nf harmonic 69.73 118.32 # SOURCE3 7 same_as_c2-ce-ne - angle_coeff @angle:c2-cf-p2 harmonic 77.91 118.24 # SOURCE3 1 same_as_c2-ce-p2 - angle_coeff @angle:c2-cf-pf harmonic 77.59 118.76 # SOURCE3 8 same_as_c2-ce-pe - angle_coeff @angle:c2-cf-px harmonic 77.17 119.72 # SOURCE3 6 same_as_c2-ce-px - angle_coeff @angle:c2-cf-py harmonic 77.39 122.13 # SOURCE3 5 same_as_c2-ce-py - angle_coeff @angle:c2-cf-sx harmonic 61.64 119.87 # SOURCE3 5 same_as_c2-ce-sx - angle_coeff @angle:c2-cf-sy harmonic 61.96 120.35 # SOURCE3 5 same_as_c2-ce-sy - angle_coeff @angle:c3-cf-ca harmonic 62.76 119.28 # CORR 178 - angle_coeff @angle:c3-cf-cd harmonic 63.42 118.22 # CORR 39 - angle_coeff @angle:c3-cf-ce harmonic 64.52 122.11 # CORR 221 - angle_coeff @angle:c3-cf-cf harmonic 63.80 116.99 # CORR 244 - angle_coeff @angle:c3-cf-n2 harmonic 66.92 122.70 # CORR 81 - angle_coeff @angle:ca-cf-ca harmonic 63.94 117.58 # CORR 112 - angle_coeff @angle:ca-cf-cc harmonic 62.70 130.80 # SOURCE4 12 1.2696 - angle_coeff @angle:ca-cf-cd harmonic 64.21 118.06 # CORR 17 - angle_coeff @angle:ca-cf-ce harmonic 64.07 127.39 # CORR 318 - angle_coeff @angle:ca-cf-ha harmonic 47.07 115.16 # CORR 345 - angle_coeff @angle:ca-cf-n2 harmonic 68.51 120.72 # SOURCE3 1 same_as_ca-ce-n2 - angle_coeff @angle:ca-cf-ne harmonic 67.74 122.66 # CORR 22 - angle_coeff @angle:ca-cf-oh harmonic 68.85 116.37 # CORR 11 - angle_coeff @angle:c-cf-c2 harmonic 65.82 120.42 # SOURCE3 13 same_as_c-ce-c2 - angle_coeff @angle:c-cf-c3 harmonic 63.35 116.92 # CORR 188 - angle_coeff @angle:c-cf-c harmonic 62.59 122.38 # CORR 23 - angle_coeff @angle:c-cf-cc harmonic 63.81 126.07 # CORR 2 - angle_coeff @angle:cc-cf-cf harmonic 64.81 124.49 # CORR 12 - angle_coeff @angle:c-cf-cd harmonic 64.25 117.76 # SOURCE4 10 1.2451 - angle_coeff @angle:c-cf-ce harmonic 64.26 126.41 # SOURCE3 2 same_as_c-ce-cf - angle_coeff @angle:cc-cf-ha harmonic 49.97 115.48 # CORR 39 - angle_coeff @angle:cd-cf-ce harmonic 64.87 126.20 # CORR 88 - angle_coeff @angle:cd-cf-ha harmonic 47.53 115.45 # CORR 113 - angle_coeff @angle:cd-cf-n2 harmonic 68.94 121.28 # CORR 69 - angle_coeff @angle:ce-cf-cf harmonic 65.46 124.19 # CORR 341 - angle_coeff @angle:ce-cf-ch harmonic 66.10 123.79 # CORR 41 - angle_coeff @angle:ce-cf-ha harmonic 50.21 118.12 # CORR 655 - angle_coeff @angle:ce-cf-n harmonic 72.60 108.25 # CORR 64 - angle_coeff @angle:ce-cf-oh harmonic 70.92 121.78 # CORR 24 - angle_coeff @angle:cf-cf-cf harmonic 64.55 118.74 # SOURCE3 1 same_as_ce-ce-ce - angle_coeff @angle:cf-cf-h4 harmonic 47.06 117.97 # CORR 19 - angle_coeff @angle:cf-cf-ha harmonic 47.50 115.90 # SOURCE3 12 0.4670 - angle_coeff @angle:cf-cf-n1 harmonic 66.79 127.15 # CORR 4 - angle_coeff @angle:cf-cf-n2 harmonic 69.57 119.33 # CORR 13 - angle_coeff @angle:c-cf-ha harmonic 46.59 117.26 # SOURCE3 11 2.7158 - angle_coeff @angle:ch-cf-ch harmonic 65.58 118.26 # CORR 7 - angle_coeff @angle:ch-cf-ha harmonic 47.93 116.54 # CORR 18 - angle_coeff @angle:ch-cf-n1 harmonic 69.49 119.50 # CORR 2 - angle_coeff @angle:c-cf-n2 harmonic 70.16 114.88 # SOURCE4 5 1.3647 - angle_coeff @angle:c-cf-n harmonic 66.20 118.62 # CORR 137 - angle_coeff @angle:c-cf-nh harmonic 67.79 115.62 # CORR 19 - angle_coeff @angle:f-c-f harmonic 72.22 107.35 # SOURCE2 2 0.2500 - angle_coeff @angle:h4-cf-n2 harmonic 52.36 121.58 # CORR 116 - angle_coeff @angle:h4-cf-ne harmonic 52.29 120.21 # SOURCE4 6 0.8104 - angle_coeff @angle:ha-cf-n1 harmonic 52.70 115.96 # CORR 4 - angle_coeff @angle:ha-cf-n2 harmonic 52.85 119.51 # SOURCE3 2 same_as_ha-ce-n2 - angle_coeff @angle:ha-cf-nf harmonic 49.16 118.59 # SOURCE3 5 same_as_ha-ce-ne - angle_coeff @angle:ha-cf-nh harmonic 50.62 114.99 # CORR 2 - angle_coeff @angle:ha-cf-p2 harmonic 51.40 120.11 # SOURCE3 1 same_as_ha-ce-p2 - angle_coeff @angle:ha-cf-pf harmonic 51.44 119.33 # SOURCE3 6 same_as_ha-ce-pe - angle_coeff @angle:ha-cf-px harmonic 51.66 117.90 # SOURCE3 6 same_as_ha-ce-px - angle_coeff @angle:ha-cf-py harmonic 52.32 118.72 # SOURCE3 3 same_as_ha-ce-py - angle_coeff @angle:ha-cf-sx harmonic 41.85 115.45 # SOURCE3 3 same_as_ha-ce-sx - angle_coeff @angle:ha-cf-sy harmonic 42.34 114.86 # SOURCE3 3 same_as_ha-ce-sy - angle_coeff @angle:n2-cf-nh harmonic 71.56 124.96 # CORR 92 - angle_coeff @angle:nf-cf-nf harmonic 68.07 123.87 # SOURCE3 1 same_as_ne-ce-ne - angle_coeff @angle:f-c-o harmonic 73.21 123.44 # SOURCE3 1 - angle_coeff @angle:pf-cf-pf harmonic 92.40 129.79 # SOURCE3 1 same_as_pe-ce-pe - angle_coeff @angle:py-cf-py harmonic 102.62 108.06 # SOURCE3 1 same_as_py-ce-py - angle_coeff @angle:f-c-s harmonic 63.41 124.00 # SOURCE2 1 0.0000 - angle_coeff @angle:sx-cf-sx harmonic 60.61 120.32 # SOURCE3 1 same_as_sx-ce-sx - angle_coeff @angle:sy-cf-sy harmonic 61.21 119.97 # SOURCE3 1 same_as_sy-ce-sy - angle_coeff @angle:c1-cg-ca harmonic 56.52 179.52 # CORR 19 - angle_coeff @angle:c1-cg-cc harmonic 56.97 178.60 # SOURCE4 6 0.3822 - angle_coeff @angle:c1-cg-ce harmonic 56.95 178.05 # CORR 7 - angle_coeff @angle:c1-cg-cg harmonic 58.17 179.70 # CORR 18 - angle_coeff @angle:c1-cg-ne harmonic 62.73 170.02 # SOURCE3 4 1.1724 - angle_coeff @angle:c1-cg-pe harmonic 71.80 173.29 # SOURCE3 11 4.9305 - angle_coeff @angle:ca-cg-ch harmonic 56.91 179.64 # CORR 13 - angle_coeff @angle:ca-cg-n1 harmonic 58.93 179.43 # CORR 103 - angle_coeff @angle:c-cg-c1 harmonic 56.19 179.14 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-cg-n1 harmonic 59.43 178.54 # CORR 50 - angle_coeff @angle:ce-cg-ch harmonic 57.39 177.94 # CORR 17 - angle_coeff @angle:ce-cg-n1 harmonic 59.39 177.97 # CORR 67 - angle_coeff @angle:n1-cg-ne harmonic 64.98 174.44 # CORR 17 - angle_coeff @angle:h4-c-o harmonic 54.28 120.93 # SOURCE4 129 0.5769 - angle_coeff @angle:h5-c-n harmonic 52.39 112.19 # SOURCE4 33 0.4220 - angle_coeff @angle:h5-c-o harmonic 53.89 123.26 # SOURCE4 38 0.4806 - angle_coeff @angle:ha-c-ha harmonic 37.86 115.61 # SOURCE3 4 0.0458 - angle_coeff @angle:ha-c-i harmonic 36.71 110.58 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c-n harmonic 52.40 112.37 # SOURCE3 4 0.6424 - angle_coeff @angle:ha-c-o harmonic 54.27 121.94 # SOURCE3 51 2.3235 - angle_coeff @angle:ha-c-oh harmonic 53.97 111.82 # SOURCE3 4 1.9375 - angle_coeff @angle:ha-c-os harmonic 53.24 110.34 # SOURCE3 8 1.9344 - angle_coeff @angle:ha-c-s harmonic 44.27 119.56 # SOURCE3 3 0.7586 - angle_coeff @angle:c1-ch-ca harmonic 56.52 179.52 # CORR 19 - angle_coeff @angle:c1-ch-cf harmonic 56.95 178.05 # CORR 7 - angle_coeff @angle:c1-ch-ch harmonic 58.17 179.70 # CORR 18 - angle_coeff @angle:c1-ch-nf harmonic 62.73 170.02 # SOURCE3 4 same_as_c1-cg-ne - angle_coeff @angle:c1-ch-pf harmonic 71.80 173.29 # SOURCE3 11 same_as_c1-cg-pe - angle_coeff @angle:ca-ch-cg harmonic 56.91 179.64 # CORR 13 - angle_coeff @angle:ca-ch-n1 harmonic 58.93 179.43 # CORR 103 - angle_coeff @angle:c-ch-c1 harmonic 56.19 179.14 # SOURCE3 2 same_as_c-cg-c1 - angle_coeff @angle:cd-ch-n1 harmonic 59.43 178.54 # CORR 50 - angle_coeff @angle:cf-ch-cg harmonic 57.39 177.94 # CORR 17 - angle_coeff @angle:cf-ch-n1 harmonic 59.39 177.97 # CORR 67 - angle_coeff @angle:cg-ch-ch harmonic 58.68 179.67 # SOURCE4 7 0.1439 - angle_coeff @angle:n1-ch-nf harmonic 64.98 174.44 # CORR 17 - angle_coeff @angle:i-c-i harmonic 59.79 116.45 # SOURCE3 1 0.0000 - angle_coeff @angle:i-c-o harmonic 55.51 122.02 # SOURCE3 4 1.2961 - angle_coeff @angle:f-cl-f harmonic 0.00 87.50 # SOURCE2 1 estimated_force_constant - angle_coeff @angle:n2-c-n2 harmonic 71.83 110.31 # SOURCE3 1 - angle_coeff @angle:n2-c-o harmonic 73.02 122.50 # SOURCE3 1 - angle_coeff @angle:n4-c-n4 harmonic 64.71 114.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c-o harmonic 69.58 118.83 # SOURCE3 4 3.8516 - angle_coeff @angle:nc-c-o harmonic 73.92 122.97 # CORR 121 - angle_coeff @angle:nd-c-o harmonic 73.92 122.97 # CORR 121 - angle_coeff @angle:ne-c-ne harmonic 73.21 110.31 # CORR 2 - angle_coeff @angle:ne-c-o harmonic 72.96 125.91 # CORR 42 - angle_coeff @angle:nf-c-nf harmonic 73.21 110.31 # CORR 2 - angle_coeff @angle:nf-c-o harmonic 72.96 125.91 # CORR 42 - angle_coeff @angle:n-c-n harmonic 74.80 113.38 # SOURCE4 635 1.4358 - angle_coeff @angle:n-c-nc harmonic 72.35 117.05 # CORR 77 - angle_coeff @angle:n-c-nd harmonic 72.35 117.05 # CORR 77 - angle_coeff @angle:n-c-ne harmonic 74.43 110.37 # SOURCE4 10 1.7492 - angle_coeff @angle:n-c-o harmonic 75.83 122.03 # SOURCE3 221 2.3565 - angle_coeff @angle:n-c-oh harmonic 76.22 113.63 # SOURCE4 5 1.1209 - angle_coeff @angle:no-c-no harmonic 66.54 109.28 # SOURCE3 1 - angle_coeff @angle:no-c-o harmonic 67.95 125.36 # SOURCE3 1 - angle_coeff @angle:n-c-os harmonic 76.68 109.28 # SOURCE4 318 0.8749 - angle_coeff @angle:n-c-s harmonic 65.73 123.88 # SOURCE3 5 1.2935 - angle_coeff @angle:n-c-sh harmonic 65.61 112.61 # SOURCE4 8 1.2601 - angle_coeff @angle:n-c-ss harmonic 66.85 110.42 # SOURCE4 59 1.5507 - angle_coeff @angle:oh-c-oh harmonic 78.91 110.56 # SOURCE3 2 0.5498 - angle_coeff @angle:oh-c-s harmonic 66.64 123.44 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-o harmonic 78.17 130.38 # SOURCE4 429 1.0315 - angle_coeff @angle:o-c-oh harmonic 77.38 122.88 # SOURCE3 33 2.1896 - angle_coeff @angle:o-c-os harmonic 75.93 123.33 # SOURCE4 1708 1.0632 - angle_coeff @angle:o-c-p2 harmonic 75.65 123.10 # SOURCE3 1 - angle_coeff @angle:o-c-p3 harmonic 77.08 120.79 # SOURCE3 1 - angle_coeff @angle:o-c-p5 harmonic 77.01 121.20 # SOURCE4 8 1.2117 - angle_coeff @angle:o-c-pe harmonic 75.23 123.02 # SOURCE3 3 0.1404 - angle_coeff @angle:o-c-pf harmonic 75.23 123.02 # SOURCE3 3 same_as_o-c-pe - angle_coeff @angle:o-c-px harmonic 76.75 119.10 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-py harmonic 77.45 121.71 # SOURCE4 5 0.3133 - angle_coeff @angle:o-c-s4 harmonic 61.24 121.15 # SOURCE3 1 - angle_coeff @angle:o-c-s6 harmonic 61.67 119.45 # SOURCE3 1 - angle_coeff @angle:o-c-s harmonic 68.21 120.44 # SOURCE3 2 0.0000 - angle_coeff @angle:o-c-sh harmonic 64.19 121.41 # SOURCE3 4 1.4052 - angle_coeff @angle:os-c-os harmonic 76.45 111.38 # SOURCE4 12 0.8309 - angle_coeff @angle:o-c-ss harmonic 64.62 122.29 # SOURCE3 7 1.9240 - angle_coeff @angle:os-c-s harmonic 65.82 125.03 # SOURCE4 18 0.9978 - angle_coeff @angle:os-c-ss harmonic 66.30 113.63 # SOURCE4 5 0.7367 - angle_coeff @angle:o-c-sx harmonic 60.75 121.15 # SOURCE3 5 3.6452 - angle_coeff @angle:o-c-sy harmonic 61.88 119.32 # SOURCE3 5 2.4495 - angle_coeff @angle:p2-c-p2 harmonic 94.44 113.75 # SOURCE3 1 - angle_coeff @angle:p3-c-p3 harmonic 93.55 118.04 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c-py harmonic 107.54 90.08 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c-p5 harmonic 91.43 123.76 # SOURCE3 1 - angle_coeff @angle:ca-cp-ca harmonic 67.11 118.33 # CORR 526 - angle_coeff @angle:ca-cp-cp harmonic 64.09 121.13 # CORR 991 - angle_coeff @angle:ca-cp-na harmonic 68.78 119.43 # SOURCE4 21 0.6591 - angle_coeff @angle:ca-cp-nb harmonic 69.19 121.65 # SOURCE4 63 0.6564 - angle_coeff @angle:cp-cp-cp harmonic 72.20 90.00 # SOURCE3 4 0.0000 - angle_coeff @angle:cp-cp-cq harmonic 62.64 124.47 # CORR 10 - angle_coeff @angle:cp-cp-nb harmonic 68.05 116.60 # SOURCE4 88 1.1887 - angle_coeff @angle:pe-c-pe harmonic 93.89 113.77 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-c-pf harmonic 93.89 113.77 # SOURCE3 1 same_as_pe-c-pe - angle_coeff @angle:nb-cp-nb harmonic 71.31 125.72 # SOURCE4 5 0.6674 - angle_coeff @angle:py-c-py harmonic 92.13 123.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cq-ca harmonic 67.11 118.33 # CORR 526 - angle_coeff @angle:ca-cq-cq harmonic 64.09 121.13 # CORR 991 - angle_coeff @angle:ca-cq-nb harmonic 69.19 121.65 # SOURCE4 63 same as ca-cp-nb - angle_coeff @angle:cp-cq-cq harmonic 62.64 124.47 # CORR 10 - angle_coeff @angle:cq-cq-cq harmonic 72.20 90.00 # SOURCE3 4 0.0000 - angle_coeff @angle:cq-cq-nb harmonic 68.05 116.60 # SOURCE4 88 same as cp-cp-nb - angle_coeff @angle:s4-c-s4 harmonic 61.25 108.81 # SOURCE3 1 - angle_coeff @angle:s6-c-s6 harmonic 59.39 115.75 # SOURCE3 1 - angle_coeff @angle:sh-c-sh harmonic 62.47 115.33 # SOURCE3 1 0.0000 - angle_coeff @angle:s-c-s harmonic 65.01 120.40 # SOURCE3 2 1.2766 - angle_coeff @angle:s-c-sh harmonic 62.29 122.76 # SOURCE4 11 1.5734 - angle_coeff @angle:s-c-ss harmonic 61.88 125.90 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c-ss harmonic 63.79 113.00 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-c-sx harmonic 60.77 108.80 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-c-sy harmonic 59.54 115.78 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cu-cx harmonic 58.56 148.21 # SOURCE4 6 1.8305 - angle_coeff @angle:c-cu-cu harmonic 94.97 62.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-cx harmonic 100.97 50.80 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-ha harmonic 46.11 147.73 # SOURCE2 3 2.0950 - angle_coeff @angle:cv-cv-cy harmonic 73.28 94.17 # SOURCE3 2 0.0000 - angle_coeff @angle:cv-cv-ha harmonic 47.30 133.70 # SOURCE3 2 0.0000 - angle_coeff @angle:cx-cv-cx harmonic 84.66 63.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-cv-ha harmonic 42.89 132.14 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-cx-cx harmonic 63.10 120.66 # SOURCE4 9 0.9067 - angle_coeff @angle:c2-cx-cx harmonic 62.33 120.54 # SOURCE4 51 2.2377 - angle_coeff @angle:c2-cx-h1 harmonic 46.63 115.78 # SOURCE4 8 0.2332 - angle_coeff @angle:c2-cx-hc harmonic 46.77 115.10 # SOURCE4 12 0.7463 - angle_coeff @angle:c2-cx-os harmonic 67.14 116.17 # SOURCE4 14 1.2782 - angle_coeff @angle:c3-cx-c3 harmonic 63.00 114.48 # SOURCE4 46 1.9627 - angle_coeff @angle:c3-cx-cx harmonic 61.82 120.06 # SOURCE4 448 2.1467 - angle_coeff @angle:c3-cx-h1 harmonic 45.87 115.42 # SOURCE4 89 1.1096 - angle_coeff @angle:c3-cx-hc harmonic 46.12 114.16 # SOURCE4 85 1.1118 - angle_coeff @angle:c3-cx-n3 harmonic 64.31 118.50 # SOURCE4 17 2.4897 - angle_coeff @angle:c3-cx-os harmonic 66.57 115.50 # SOURCE4 161 1.3016 - angle_coeff @angle:ca-cx-cx harmonic 61.86 122.18 # SOURCE4 65 1.6898 - angle_coeff @angle:ca-cx-h1 harmonic 46.81 114.57 # SOURCE4 7 0.6498 - angle_coeff @angle:ca-cx-hc harmonic 47.05 113.41 # SOURCE4 18 0.7843 - angle_coeff @angle:ca-cx-oh harmonic 69.25 112.93 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cx-os harmonic 66.42 118.50 # SOURCE4 6 0.7514 - angle_coeff @angle:c-cx-c3 harmonic 62.91 116.93 # SOURCE4 18 1.8253 - angle_coeff @angle:cc-cx-cx harmonic 62.90 119.31 # CORR 39 - angle_coeff @angle:cc-cx-hc harmonic 47.37 113.84 # SOURCE4 15 0.6682 - angle_coeff @angle:c-cx-cx harmonic 62.96 117.96 # SOURCE4 147 1.8483 - angle_coeff @angle:cd-cx-cx harmonic 62.90 119.31 # CORR 39 - angle_coeff @angle:c-cx-h1 harmonic 46.27 117.25 # SOURCE4 24 0.7935 - angle_coeff @angle:c-cx-hc harmonic 46.42 116.53 # SOURCE4 36 1.2830 - angle_coeff @angle:cl-cx-cl harmonic 54.42 114.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-cx-cx harmonic 56.53 120.10 # SOURCE4 15 0.5917 - angle_coeff @angle:cl-cx-h1 harmonic 40.37 111.43 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cx-hc harmonic 39.60 115.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cx-os harmonic 67.25 115.59 # SOURCE4 36 0.8227 - angle_coeff @angle:cu-cx-cu harmonic 91.53 54.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cx-cx harmonic 88.72 58.50 # SOURCE4 7 0.1333 - angle_coeff @angle:cu-cx-hc harmonic 45.49 118.09 # SOURCE4 7 1.0126 - angle_coeff @angle:cx-cx-cx harmonic 87.90 60.00 # SOURCE4 681 0.6259 - angle_coeff @angle:cx-cx-cy harmonic 67.54 100.53 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cx-f harmonic 64.53 117.93 # SOURCE4 7 1.1613 - angle_coeff @angle:cx-cx-h1 harmonic 45.45 119.66 # SOURCE3 12 0.4529 - angle_coeff @angle:cx-cx-hc harmonic 45.79 117.92 # SOURCE3 92 1.1927 - angle_coeff @angle:cx-cx-hx harmonic 45.47 119.62 # SOURCE4 9 0.1118 - angle_coeff @angle:cx-cx-n3 harmonic 91.17 59.59 # SOURCE4 154 0.3104 - angle_coeff @angle:cx-cx-na harmonic 62.94 125.85 # SOURCE4 16 2.0385 - angle_coeff @angle:cx-cx-nh harmonic 92.03 59.15 # SOURCE4 116 0.6758 - angle_coeff @angle:cx-cx-os harmonic 93.61 59.07 # SOURCE4 306 0.5253 - angle_coeff @angle:cy-cx-hc harmonic 43.98 125.43 # SOURCE3 2 0.0000 - angle_coeff @angle:f-cx-f harmonic 70.61 106.90 # SOURCE2 2 1.4000 - angle_coeff @angle:f-cx-h1 harmonic 50.35 111.68 # SOURCE3 1 0.0000 - angle_coeff @angle:f-cx-hc harmonic 50.22 112.30 # SOURCE2 1 0.0000 - angle_coeff @angle:h1-cx-h1 harmonic 38.38 115.45 # SOURCE4 230 0.3302 - angle_coeff @angle:h1-cx-n3 harmonic 47.97 116.43 # SOURCE4 173 1.4531 - angle_coeff @angle:h1-cx-n harmonic 49.06 115.42 # SOURCE4 12 1.0443 - angle_coeff @angle:h1-cx-na harmonic 49.96 108.67 # SOURCE4 8 1.6134 - angle_coeff @angle:h1-cx-nh harmonic 48.50 116.32 # SOURCE4 151 1.0310 - angle_coeff @angle:h1-cx-os harmonic 50.01 115.17 # SOURCE3 8 0.0226 - angle_coeff @angle:h2-cx-h2 harmonic 37.87 119.43 # SOURCE3 1 0.0000 - angle_coeff @angle:h2-cx-n2 harmonic 47.55 117.18 # SOURCE3 4 0.0000 - angle_coeff @angle:hc-cx-hc harmonic 38.58 114.47 # SOURCE3 19 0.3295 - angle_coeff @angle:hc-cx-os harmonic 50.25 114.10 # SOURCE2 1 0.0000 - angle_coeff @angle:hx-cx-n4 harmonic 49.89 114.47 # SOURCE4 8 0.1059 - angle_coeff @angle:n2-cx-n2 harmonic 102.06 50.16 # SOURCE3 1 0.0000 - angle_coeff @angle:n-cx-oh harmonic 70.16 119.75 # SOURCE3 2 0.0000 - angle_coeff @angle:n-cx-os harmonic 92.71 65.98 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-oh harmonic 76.67 107.85 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-os harmonic 71.64 118.12 # SOURCE3 4 1.3581 - angle_coeff @angle:os-cx-os harmonic 70.90 115.84 # SOURCE4 7 2.0760 - angle_coeff @angle:c2-cy-cy harmonic 66.57 100.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-cy-c3 harmonic 63.19 111.58 # SOURCE4 15 1.0060 - angle_coeff @angle:c3-cy-cy harmonic 60.76 118.70 # SOURCE4 293 1.8510 - angle_coeff @angle:c3-cy-h1 harmonic 46.16 111.77 # SOURCE4 119 0.4412 - angle_coeff @angle:c3-cy-hc harmonic 46.21 111.55 # SOURCE3 5 0.6276 - angle_coeff @angle:c3-cy-n3 harmonic 65.28 112.92 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-cy-n harmonic 68.32 104.05 # SOURCE4 122 0.5745 - angle_coeff @angle:c3-cy-os harmonic 66.99 111.96 # SOURCE4 11 1.0668 - angle_coeff @angle:c-cy-c3 harmonic 61.78 116.72 # SOURCE4 129 0.5236 - angle_coeff @angle:cc-cy-cy harmonic 60.58 121.17 # CORR 19 - angle_coeff @angle:c-cy-cy harmonic 71.81 84.99 # SOURCE4 263 0.6952 - angle_coeff @angle:cd-cy-cy harmonic 60.58 121.17 # CORR 19 - angle_coeff @angle:ce-cy-h2 harmonic 45.50 117.25 # SOURCE4 17 0.5351 - angle_coeff @angle:ce-cy-n harmonic 74.69 88.02 # SOURCE4 14 0.1416 - angle_coeff @angle:ce-cy-ss harmonic 58.47 121.33 # SOURCE4 13 0.1599 - angle_coeff @angle:c-cy-h1 harmonic 45.89 113.10 # SOURCE4 71 0.7655 - angle_coeff @angle:c-cy-hc harmonic 45.75 113.85 # SOURCE3 8 0.2067 - angle_coeff @angle:cl-cy-cy harmonic 57.58 112.00 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-cy-h1 harmonic 40.98 106.59 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cy-hc harmonic 39.62 114.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cy-n harmonic 64.32 117.39 # SOURCE4 70 1.0742 - angle_coeff @angle:c-cy-os harmonic 66.27 114.42 # SOURCE4 6 1.2052 - angle_coeff @angle:cv-cy-cy harmonic 71.46 86.67 # SOURCE4 6 1.1600 - angle_coeff @angle:cv-cy-hc harmonic 46.06 114.47 # SOURCE4 7 0.4307 - angle_coeff @angle:cx-cy-cy harmonic 66.08 101.23 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cy-hc harmonic 45.25 118.30 # SOURCE2 3 5.7799 - angle_coeff @angle:cy-cy-cy harmonic 70.16 87.61 # SOURCE3 32 1.5407 - angle_coeff @angle:cy-cy-f harmonic 64.55 112.87 # SOURCE4 13 1.6772 - angle_coeff @angle:cy-cy-h1 harmonic 44.87 114.84 # SOURCE3 20 2.5651 - angle_coeff @angle:cy-cy-h2 harmonic 44.51 116.77 # SOURCE4 83 0.8683 - angle_coeff @angle:cy-cy-hc harmonic 44.82 115.14 # SOURCE3 114 0.8364 - angle_coeff @angle:cy-cy-n3 harmonic 73.47 87.58 # SOURCE3 4 0.6135 - angle_coeff @angle:cy-cy-n harmonic 65.22 112.13 # SOURCE3 31 2.0700 - angle_coeff @angle:cy-cy-na harmonic 63.12 119.70 # SOURCE4 9 0.3333 - angle_coeff @angle:cy-cy-oh harmonic 66.00 114.19 # SOURCE3 4 0.0000 - angle_coeff @angle:cy-cy-os harmonic 66.41 111.77 # SOURCE4 18 2.1334 - angle_coeff @angle:cy-cy-s6 harmonic 58.93 117.46 # SOURCE4 7 1.2423 - angle_coeff @angle:cy-cy-ss harmonic 58.83 118.18 # SOURCE4 55 0.9860 - angle_coeff @angle:h1-cy-h1 harmonic 39.01 109.72 # SOURCE3 6 0.8087 - angle_coeff @angle:h1-cy-n3 harmonic 48.21 113.36 # SOURCE3 6 1.4509 - angle_coeff @angle:h1-cy-n harmonic 49.10 111.18 # SOURCE4 141 0.5848 - angle_coeff @angle:h1-cy-oh harmonic 50.89 111.49 # SOURCE3 2 0.0000 - angle_coeff @angle:h1-cy-os harmonic 50.53 110.94 # SOURCE3 8 0.6522 - angle_coeff @angle:h1-cy-s6 harmonic 41.05 112.57 # SOURCE4 5 1.2943 - angle_coeff @angle:h2-cy-n harmonic 48.42 114.44 # SOURCE4 88 0.7114 - angle_coeff @angle:h2-cy-os harmonic 50.97 109.19 # SOURCE4 6 0.4162 - angle_coeff @angle:h2-cy-s6 harmonic 42.11 106.85 # SOURCE4 6 0.3975 - angle_coeff @angle:h2-cy-ss harmonic 41.64 109.73 # SOURCE4 92 0.7424 - angle_coeff @angle:hc-cy-hc harmonic 39.24 109.04 # SOURCE3 28 0.5962 - angle_coeff @angle:n-cy-os harmonic 71.62 107.50 # SOURCE4 9 2.3773 - angle_coeff @angle:n-cy-s6 harmonic 65.24 103.45 # SOURCE4 6 0.7197 - angle_coeff @angle:n-cy-ss harmonic 64.81 105.12 # SOURCE4 69 0.3987 - angle_coeff @angle:nh-cz-nh harmonic 72.97 120.17 # SOURCE4 26 0.3964 - angle_coeff @angle:br-n1-c1 harmonic 51.10 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c1 harmonic 64.91 179.92 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c2 harmonic 60.25 177.73 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c3 harmonic 54.83 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ca harmonic 56.97 179.99 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-cl harmonic 50.10 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-f harmonic 55.86 179.96 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-hn harmonic 45.62 179.98 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-i harmonic 46.23 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n1 harmonic 66.89 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n2 harmonic 65.70 171.56 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n3 harmonic 60.69 175.59 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n4 harmonic 59.68 179.69 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-na harmonic 59.95 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-nh harmonic 60.88 176.35 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-o harmonic 62.62 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-oh harmonic 62.88 174.31 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-os harmonic 62.15 176.61 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p2 harmonic 68.11 172.83 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p3 harmonic 68.68 173.51 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p4 harmonic 67.87 173.64 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p5 harmonic 71.49 177.28 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s2 harmonic 60.33 178.11 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s4 harmonic 55.20 169.60 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s harmonic 53.31 179.99 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s6 harmonic 61.81 175.92 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-sh harmonic 55.72 174.25 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ss harmonic 55.44 176.06 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-n1 harmonic 61.58 180.00 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-o harmonic 73.09 116.94 # SOURCE3 2 0.0060 - angle_coeff @angle:c2-n1-s harmonic 64.71 118.00 # SOURCE3 2 0.0121 - angle_coeff @angle:c3-n1-n1 harmonic 56.30 180.00 # HF/6-31G* 1 - angle_coeff @angle:ca-n1-n1 harmonic 58.54 180.00 # HF/6-31G* 1 - angle_coeff @angle:ce-n1-o harmonic 71.28 122.40 # CORR 2 - angle_coeff @angle:ce-n1-s harmonic 64.84 117.34 # CORR 2 - angle_coeff @angle:cf-n1-o harmonic 71.28 122.40 # CORR 2 - angle_coeff @angle:cf-n1-s harmonic 64.84 117.34 # CORR 2 - angle_coeff @angle:cl-n1-n1 harmonic 51.37 179.94 # HF/6-31G* 1 - angle_coeff @angle:f-n1-n1 harmonic 57.39 179.93 # HF/6-31G* 1 - angle_coeff @angle:hn-n1-n1 harmonic 47.14 179.91 # HF/6-31G* 1 - angle_coeff @angle:i-n1-n1 harmonic 47.26 179.94 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n1 harmonic 68.97 179.97 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n2 harmonic 67.65 171.57 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n3 harmonic 62.49 175.09 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n4 harmonic 61.31 179.91 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-na harmonic 61.63 179.97 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-nh harmonic 62.66 176.00 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-o harmonic 64.43 179.94 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-oh harmonic 64.78 173.77 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-os harmonic 64.01 176.12 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p2 harmonic 69.42 174.71 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p3 harmonic 70.24 174.27 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-s harmonic 54.64 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n1-sh harmonic 57.01 175.07 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-ss harmonic 56.92 175.61 # HF/6-31G* 1 - angle_coeff @angle:o-n1-p2 harmonic 84.67 116.05 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n1-s harmonic 80.34 119.93 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-br harmonic 63.89 106.60 # SOURCE3 1 - angle_coeff @angle:br-n2-c2 harmonic 59.13 112.40 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-n2 harmonic 61.08 110.42 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-o harmonic 60.10 114.47 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-p2 harmonic 80.05 111.03 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-s harmonic 62.40 115.78 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n2-c1 harmonic 74.41 121.10 # SOURCE3 1 - angle_coeff @angle:c1-n2-c3 harmonic 58.67 151.88 # SOURCE3 4 15.8282 - angle_coeff @angle:c1-n2-cl harmonic 55.36 118.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n2-hn harmonic 51.47 126.50 # SOURCE2 3 7.6267 - angle_coeff @angle:c1-n2-n2 harmonic 76.75 113.40 # SOURCE3 1 - angle_coeff @angle:c1-n2-o harmonic 79.20 113.59 # SOURCE3 1 - angle_coeff @angle:c1-n2-p2 harmonic 84.76 119.57 # SOURCE3 1 - angle_coeff @angle:c1-n2-s harmonic 69.80 117.67 # SOURCE3 1 - angle_coeff @angle:c2-n2-c2 harmonic 70.76 118.18 # SOURCE3 1 - angle_coeff @angle:c2-n2-c3 harmonic 66.13 115.30 # SOURCE3 8 4.2940 - angle_coeff @angle:c2-n2-ca harmonic 69.83 119.94 # SOURCE3 1 - angle_coeff @angle:c2-n2-cl harmonic 56.69 112.64 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-f harmonic 68.30 108.14 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-hn harmonic 52.63 110.33 # SOURCE3 9 0.6498 - angle_coeff @angle:c2-n2-i harmonic 51.86 114.74 # SOURCE3 2 0.0139 - angle_coeff @angle:c2-n2-n1 harmonic 75.45 115.09 # HF/6-31G* 1 - angle_coeff @angle:c2-n2-n2 harmonic 77.94 103.59 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-n2-n3 harmonic 71.34 118.14 # SOURCE3 1 - angle_coeff @angle:c2-n2-n4 harmonic 62.39 112.22 # SOURCE3 3 0.0406 - angle_coeff @angle:c2-n2-n harmonic 70.16 117.98 # SOURCE4 11 0.9019 - angle_coeff @angle:c2-n2-na harmonic 70.35 117.58 # SOURCE3 8 1.6671 - angle_coeff @angle:c2-n2-nh harmonic 70.71 117.61 # SOURCE3 6 3.2642 - angle_coeff @angle:c2-n2-no harmonic 64.22 111.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-o harmonic 75.47 116.94 # SOURCE3 1 - angle_coeff @angle:c2-n2-oh harmonic 72.08 110.89 # SOURCE4 22 1.2709 - angle_coeff @angle:c2-n2-os harmonic 71.83 110.51 # SOURCE4 13 0.7888 - angle_coeff @angle:c2-n2-p2 harmonic 85.03 116.00 # SOURCE3 1 - angle_coeff @angle:c2-n2-p3 harmonic 77.54 119.30 # SOURCE3 3 2.8489 - angle_coeff @angle:c2-n2-p4 harmonic 79.28 118.77 # SOURCE3 1 - angle_coeff @angle:c2-n2-s4 harmonic 68.12 112.29 # SOURCE3 1 - angle_coeff @angle:c2-n2-s6 harmonic 68.85 116.24 # SOURCE3 1 - angle_coeff @angle:c2-n2-s harmonic 68.67 118.00 # SOURCE3 1 - angle_coeff @angle:c2-n2-sh harmonic 63.09 115.48 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-ss harmonic 64.97 118.04 # SOURCE3 4 2.2804 - angle_coeff @angle:c3-n2-c3 harmonic 63.76 110.70 # SOURCE3 1 - angle_coeff @angle:c3-n2-ca harmonic 65.97 114.95 # SOURCE4 5 0.9744 - angle_coeff @angle:c3-n2-ce harmonic 65.37 118.53 # CORR 123 - angle_coeff @angle:c3-n2-cf harmonic 65.37 118.53 # CORR 123 - angle_coeff @angle:c3-n2-hn harmonic 45.18 118.40 # SOURCE3 1 - angle_coeff @angle:c3-n2-n1 harmonic 68.64 116.20 # SOURCE4 12 0.5407 - angle_coeff @angle:c3-n2-n2 harmonic 69.29 111.18 # SOURCE3 7 0.4349 - angle_coeff @angle:c3-n2-nh harmonic 68.08 109.99 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-o harmonic 70.29 112.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-n2-p2 harmonic 82.11 114.21 # SOURCE3 2 2.2772 - angle_coeff @angle:c3-n2-s6 harmonic 66.28 113.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-s harmonic 65.70 116.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n2-ca harmonic 71.79 112.20 # SOURCE3 1 - angle_coeff @angle:ca-n2-hn harmonic 50.01 120.00 # SOURCE3 1 - angle_coeff @angle:ca-n2-n2 harmonic 74.00 113.53 # SOURCE3 1 - angle_coeff @angle:ca-n2-o harmonic 75.26 116.00 # SOURCE2 1 0.0000 - angle_coeff @angle:ca-n2-p2 harmonic 84.03 118.11 # SOURCE3 1 - angle_coeff @angle:ca-n2-s harmonic 67.84 120.11 # SOURCE3 1 - angle_coeff @angle:c-n2-c2 harmonic 66.22 120.97 # SOURCE3 1 - angle_coeff @angle:c-n2-c harmonic 62.71 123.80 # SOURCE3 1 - angle_coeff @angle:c-n2-ca harmonic 66.05 120.50 # SOURCE3 1 - angle_coeff @angle:cc-n2-cl harmonic 55.90 115.79 # CORR 2 - angle_coeff @angle:cc-n2-hn harmonic 52.42 110.72 # CORR 20 - angle_coeff @angle:cc-n2-na harmonic 73.01 108.92 # SOURCE4 9 1.6245 - angle_coeff @angle:cc-n2-nh harmonic 70.37 118.47 # SOURCE4 6 1.7995 - angle_coeff @angle:cd-n2-cl harmonic 55.90 115.79 # CORR 2 - angle_coeff @angle:cd-n2-hn harmonic 52.42 110.72 # CORR 20 - angle_coeff @angle:ce-n2-hn harmonic 52.74 111.05 # CORR 69 - angle_coeff @angle:ce-n2-n harmonic 70.35 118.04 # CORR 101 - angle_coeff @angle:ce-n2-nh harmonic 70.64 118.57 # CORR 54 - angle_coeff @angle:ce-n2-o harmonic 77.37 112.16 # SOURCE3 1 - angle_coeff @angle:ce-n2-oh harmonic 71.48 113.38 # CORR 37 - angle_coeff @angle:ce-n2-os harmonic 71.23 112.97 # CORR 40 - angle_coeff @angle:ce-n2-s harmonic 69.30 116.28 # SOURCE3 1 - angle_coeff @angle:cf-n2-hn harmonic 52.74 111.05 # CORR 69 - angle_coeff @angle:cf-n2-n harmonic 70.35 118.04 # CORR 101 - angle_coeff @angle:cf-n2-nh harmonic 70.64 118.57 # CORR 54 - angle_coeff @angle:cf-n2-o harmonic 77.37 112.16 # SOURCE3 1 same_as_ce-n2-o - angle_coeff @angle:cf-n2-oh harmonic 71.48 113.38 # CORR 37 - angle_coeff @angle:cf-n2-os harmonic 71.23 112.97 # CORR 40 - angle_coeff @angle:cf-n2-s harmonic 69.30 116.28 # SOURCE3 1 same_as_ce-n2-s - angle_coeff @angle:cl-n2-n1 harmonic 59.29 108.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-n2-n2 harmonic 58.70 110.47 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-o harmonic 58.23 114.03 # SOURCE3 1 - angle_coeff @angle:cl-n2-p2 harmonic 73.98 112.98 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-s harmonic 58.50 115.77 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n2-n2 harmonic 90.46 64.92 # SOURCE3 2 0.0000 - angle_coeff @angle:f-n2-n2 harmonic 68.29 114.60 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-o harmonic 71.17 110.10 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-p2 harmonic 84.30 107.10 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n2-s harmonic 67.14 110.73 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-hn harmonic 38.61 120.00 # SOURCE3 1 - angle_coeff @angle:hn-n2-n1 harmonic 55.33 114.10 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-n2 harmonic 55.84 105.01 # SOURCE3 19 1.5183 - angle_coeff @angle:hn-n2-ne harmonic 54.69 108.56 # SOURCE3 29 5.5708 - angle_coeff @angle:hn-n2-nf harmonic 54.69 108.56 # SOURCE3 29 same_as_hn-n2-ne - angle_coeff @angle:hn-n2-o harmonic 57.61 107.37 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p2 harmonic 58.61 112.09 # SOURCE3 18 4.0663 - angle_coeff @angle:hn-n2-p4 harmonic 54.50 111.33 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p5 harmonic 56.32 122.34 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-pe harmonic 61.28 111.41 # SOURCE3 20 4.9895 - angle_coeff @angle:hn-n2-pf harmonic 61.28 111.41 # SOURCE3 20 same_as_hn-n2-pe - angle_coeff @angle:hn-n2-s2 harmonic 48.34 115.80 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-s4 harmonic 46.34 111.21 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s harmonic 49.11 108.17 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s6 harmonic 47.82 112.59 # SOURCE3 2 0.0000 - angle_coeff @angle:i-n2-n2 harmonic 53.71 111.79 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-o harmonic 52.33 116.82 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-p2 harmonic 72.31 113.26 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-s harmonic 56.35 116.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n2-n1 harmonic 80.82 112.00 # HF/6-31G* 1 - angle_coeff @angle:n2-n2-n1 harmonic 62.28 180.00 # dac_for_azides 0 - angle_coeff @angle:n2-n2-n2 harmonic 78.20 109.49 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-n2-n3 harmonic 76.59 108.88 # SOURCE3 1 - angle_coeff @angle:n2-n2-n4 harmonic 65.78 106.45 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-na harmonic 74.18 112.23 # SOURCE3 1 - angle_coeff @angle:n2-n2-nh harmonic 74.76 111.70 # SOURCE3 5 0.3475 - angle_coeff @angle:n2-n2-no harmonic 67.68 105.97 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-o harmonic 80.17 110.43 # SOURCE3 1 - angle_coeff @angle:n2-n2-oh harmonic 74.02 111.51 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-os harmonic 74.69 108.38 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p2 harmonic 90.07 109.15 # SOURCE3 1 - angle_coeff @angle:n2-n2-p3 harmonic 81.73 113.05 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p4 harmonic 81.37 118.77 # SOURCE3 1 - angle_coeff @angle:n2-n2-p5 harmonic 89.80 110.46 # SOURCE3 1 - angle_coeff @angle:n2-n2-s4 harmonic 71.60 107.30 # SOURCE3 1 - angle_coeff @angle:n2-n2-s6 harmonic 72.35 111.25 # SOURCE3 1 - angle_coeff @angle:n2-n2-s harmonic 71.24 115.91 # SOURCE3 1 - angle_coeff @angle:n2-n2-sh harmonic 66.00 111.10 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-ss harmonic 68.46 112.14 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n2-n3 harmonic 72.95 115.07 # SOURCE3 1 - angle_coeff @angle:n3-n2-o harmonic 76.86 114.00 # SOURCE2 1 0.0000 - angle_coeff @angle:n3-n2-p2 harmonic 86.69 115.34 # SOURCE3 1 - angle_coeff @angle:n3-n2-s harmonic 69.96 117.13 # SOURCE3 1 - angle_coeff @angle:n4-n2-n4 harmonic 59.97 106.70 # SOURCE3 1 - angle_coeff @angle:n4-n2-o harmonic 64.86 112.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-p2 harmonic 79.54 113.07 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-s harmonic 62.44 118.50 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-na harmonic 73.47 107.00 # SOURCE3 1 - angle_coeff @angle:na-n2-o harmonic 75.74 113.09 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-p2 harmonic 84.58 119.16 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-s harmonic 68.94 118.26 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-n2-nh harmonic 74.13 113.09 # CORR 12 - angle_coeff @angle:ne-n2-o harmonic 79.97 110.31 # SOURCE3 1 - angle_coeff @angle:ne-n2-s harmonic 71.04 116.22 # SOURCE3 1 - angle_coeff @angle:nf-n2-nh harmonic 74.13 113.09 # CORR 12 - angle_coeff @angle:nf-n2-o harmonic 79.97 110.31 # SOURCE3 1 same_as_ne-n2-o - angle_coeff @angle:nf-n2-s harmonic 71.04 116.22 # SOURCE3 1 same_as_ne-n2-s - angle_coeff @angle:nh-n2-nh harmonic 69.67 121.20 # SOURCE3 1 - angle_coeff @angle:nh-n2-o harmonic 76.02 113.60 # SOURCE4 13 1.0945 - angle_coeff @angle:nh-n2-p2 harmonic 84.93 118.83 # SOURCE3 2 0.1024 - angle_coeff @angle:nh-n2-s harmonic 69.56 116.90 # SOURCE3 2 0.2276 - angle_coeff @angle:n-n2-n2 harmonic 75.48 108.18 # SOURCE4 8 0.3496 - angle_coeff @angle:n-n2-o harmonic 74.99 115.10 # SOURCE4 31 0.2796 - angle_coeff @angle:no-n2-no harmonic 62.81 103.70 # SOURCE3 1 - angle_coeff @angle:no-n2-o harmonic 70.40 100.76 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n2-p2 harmonic 81.32 111.95 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-p2 harmonic 85.20 117.30 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-s harmonic 69.64 115.74 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-oh harmonic 74.84 101.70 # SOURCE3 1 - angle_coeff @angle:oh-n2-p2 harmonic 86.05 115.11 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-s harmonic 69.52 116.08 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-o harmonic 81.02 115.37 # SOURCE3 1 - angle_coeff @angle:o-n2-oh harmonic 75.56 112.15 # SOURCE2 2 1.4500 - angle_coeff @angle:o-n2-os harmonic 75.73 110.35 # SOURCE3 2 0.0042 - angle_coeff @angle:o-n2-p2 harmonic 88.65 116.08 # SOURCE3 1 - angle_coeff @angle:o-n2-p3 harmonic 82.37 113.43 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-p4 harmonic 85.23 110.61 # SOURCE3 1 - angle_coeff @angle:o-n2-p5 harmonic 91.73 109.11 # SOURCE3 1 - angle_coeff @angle:o-n2-pe harmonic 85.18 134.56 # SOURCE3 1 - angle_coeff @angle:o-n2-pf harmonic 85.18 134.56 # SOURCE3 1 same_as_o-n2-pe - angle_coeff @angle:o-n2-s4 harmonic 72.12 108.91 # SOURCE3 1 - angle_coeff @angle:o-n2-s6 harmonic 73.56 111.34 # SOURCE3 1 - angle_coeff @angle:o-n2-s harmonic 72.09 117.18 # SOURCE3 1 - angle_coeff @angle:o-n2-sh harmonic 65.55 114.98 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-os harmonic 71.25 110.29 # SOURCE3 1 - angle_coeff @angle:os-n2-p2 harmonic 87.70 110.20 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-ss harmonic 68.39 115.34 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-s harmonic 70.47 112.23 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p2 harmonic 107.12 116.80 # SOURCE3 1 - angle_coeff @angle:p2-n2-p3 harmonic 98.43 124.48 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p4 harmonic 98.27 128.37 # SOURCE3 1 - angle_coeff @angle:p2-n2-p5 harmonic 104.38 123.47 # SOURCE3 1 - angle_coeff @angle:p2-n2-s4 harmonic 86.26 112.10 # SOURCE3 1 - angle_coeff @angle:p2-n2-s6 harmonic 86.44 115.70 # SOURCE3 1 - angle_coeff @angle:p2-n2-s harmonic 85.91 117.84 # SOURCE3 1 - angle_coeff @angle:p2-n2-sh harmonic 80.45 118.45 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-ss harmonic 82.01 120.43 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-n2-p3 harmonic 96.00 120.40 # SOURCE3 1 - angle_coeff @angle:p3-n2-s harmonic 80.08 120.86 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-n2-s harmonic 77.83 131.84 # SOURCE3 1 - angle_coeff @angle:p5-n2-p5 harmonic 105.81 120.60 # SOURCE3 1 - angle_coeff @angle:p5-n2-s harmonic 85.34 119.89 # SOURCE3 1 - angle_coeff @angle:pe-n2-s harmonic 88.59 115.73 # SOURCE3 1 - angle_coeff @angle:pf-n2-s harmonic 88.59 115.73 # SOURCE3 1 same_as_pe-n2-s - angle_coeff @angle:s4-n2-s4 harmonic 66.00 119.18 # SOURCE3 1 - angle_coeff @angle:s4-n2-s6 harmonic 67.18 119.18 # SOURCE3 1 - angle_coeff @angle:s6-n2-s6 harmonic 68.49 119.18 # SOURCE3 1 - angle_coeff @angle:sh-n2-sh harmonic 59.95 123.93 # SOURCE3 1 - angle_coeff @angle:sh-n2-ss harmonic 61.33 123.93 # SOURCE3 1 - angle_coeff @angle:s-n2-s harmonic 68.47 120.88 # SOURCE3 1 - angle_coeff @angle:s-n2-s4 harmonic 69.20 113.00 # SOURCE3 1 - angle_coeff @angle:s-n2-s6 harmonic 68.60 119.61 # SOURCE3 1 - angle_coeff @angle:s-n2-sh harmonic 63.58 122.05 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n2-ss harmonic 66.58 118.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n2-ss harmonic 62.92 123.93 # SOURCE3 1 - angle_coeff @angle:br-n3-br harmonic 66.54 107.15 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n3-c3 harmonic 62.70 106.93 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-n3-c1 harmonic 64.09 123.34 # SOURCE3 1 - angle_coeff @angle:c1-n3-f harmonic 68.22 104.70 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n3-hn harmonic 47.74 118.31 # SOURCE3 1 - angle_coeff @angle:c1-n3-o harmonic 70.01 116.63 # SOURCE3 1 - angle_coeff @angle:c2-n3-c2 harmonic 66.22 124.68 # SOURCE3 1 - angle_coeff @angle:c2-n3-hn harmonic 49.11 119.38 # SOURCE3 1 - angle_coeff @angle:c3-n3-c3 harmonic 64.01 110.90 # SOURCE3 40 2.3048 - angle_coeff @angle:c3-n3-cl harmonic 57.82 107.23 # SOURCE3 3 0.3673 - angle_coeff @angle:c3-n3-cx harmonic 62.45 116.32 # SOURCE4 24 0.5119 - angle_coeff @angle:c3-n3-cy harmonic 61.69 118.26 # SOURCE4 14 0.8788 - angle_coeff @angle:c3-n3-f harmonic 66.81 103.13 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-hn harmonic 47.13 109.92 # SOURCE3 120 2.2590 - angle_coeff @angle:c3-n3-i harmonic 56.98 108.48 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-n2 harmonic 66.23 118.75 # SOURCE2 2 2.6500 - angle_coeff @angle:c3-n3-n3 harmonic 66.76 108.15 # SOURCE3 15 1.3999 - angle_coeff @angle:c3-n3-n4 harmonic 67.18 109.65 # SOURCE3 3 0.1146 - angle_coeff @angle:c3-n3-n harmonic 66.67 111.75 # SOURCE4 50 1.6777 - angle_coeff @angle:c3-n3-nh harmonic 66.37 111.89 # SOURCE4 21 1.3006 - angle_coeff @angle:c3-n3-no harmonic 66.02 111.27 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-o harmonic 68.68 113.31 # SOURCE3 5 8.9081 - angle_coeff @angle:c3-n3-oh harmonic 69.07 106.14 # SOURCE4 14 1.1040 - angle_coeff @angle:c3-n3-os harmonic 68.48 104.95 # SOURCE4 9 0.9687 - angle_coeff @angle:c3-n3-p3 harmonic 75.79 121.93 # SOURCE3 3 5.6009 - angle_coeff @angle:c3-n3-p5 harmonic 78.53 119.81 # SOURCE4 58 1.8367 - angle_coeff @angle:c3-n3-s4 harmonic 61.45 112.91 # SOURCE3 3 0.8983 - angle_coeff @angle:c3-n3-s6 harmonic 63.67 116.57 # SOURCE4 73 1.8772 - angle_coeff @angle:c3-n3-s harmonic 61.46 110.02 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-sh harmonic 62.06 112.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-ss harmonic 61.59 116.01 # SOURCE3 3 1.1944 - angle_coeff @angle:c3-n3-sy harmonic 62.43 115.27 # SOURCE4 108 1.7647 - angle_coeff @angle:cl-n3-cl harmonic 53.49 108.28 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n3-hn harmonic 39.61 104.39 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-n3-n3 harmonic 59.29 107.65 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n3-cx harmonic 86.39 60.71 # SOURCE4 57 0.2359 - angle_coeff @angle:cx-n3-hn harmonic 47.15 109.57 # SOURCE4 26 0.7439 - angle_coeff @angle:cx-n3-p5 harmonic 78.66 119.32 # SOURCE4 71 1.1948 - angle_coeff @angle:cx-n3-py harmonic 76.73 121.75 # SOURCE4 10 1.0295 - angle_coeff @angle:cy-n3-cy harmonic 70.04 90.87 # SOURCE4 10 0.5777 - angle_coeff @angle:cy-n3-hn harmonic 46.25 112.12 # SOURCE4 9 1.9058 - angle_coeff @angle:f-n3-f harmonic 67.71 102.22 # SOURCE2 4 0.7562 - angle_coeff @angle:f-n3-hn harmonic 50.78 99.80 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n3-hn harmonic 41.30 107.13 # SOURCE3 44 1.9687 - angle_coeff @angle:hn-n3-i harmonic 35.43 109.98 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-n1 harmonic 52.05 110.17 # HF/6-31G* 1 - angle_coeff @angle:hn-n3-n2 harmonic 51.40 115.94 # SOURCE3 1 - angle_coeff @angle:hn-n3-n3 harmonic 50.16 103.98 # SOURCE3 18 1.8593 - angle_coeff @angle:hn-n3-n4 harmonic 50.87 106.40 # SOURCE3 5 0.5863 - angle_coeff @angle:hn-n3-n harmonic 51.02 106.57 # SOURCE3 6 1.0767 - angle_coeff @angle:hn-n3-na harmonic 50.32 107.89 # SOURCE3 1 - angle_coeff @angle:hn-n3-nh harmonic 50.44 107.39 # SOURCE3 11 1.6294 - angle_coeff @angle:hn-n3-no harmonic 50.25 104.78 # SOURCE3 3 1.1126 - angle_coeff @angle:hn-n3-o harmonic 53.14 113.32 # SOURCE3 3 4.3945 - angle_coeff @angle:hn-n3-oh harmonic 53.08 101.11 # SOURCE3 4 0.9921 - angle_coeff @angle:hn-n3-os harmonic 51.67 100.92 # SOURCE3 6 0.7295 - angle_coeff @angle:hn-n3-p2 harmonic 54.24 120.26 # SOURCE3 1 - angle_coeff @angle:hn-n3-p3 harmonic 52.93 116.89 # SOURCE3 9 3.8816 - angle_coeff @angle:hn-n3-p4 harmonic 54.97 113.05 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-p5 harmonic 56.04 113.68 # SOURCE3 6 2.1781 - angle_coeff @angle:hn-n3-s4 harmonic 42.47 108.93 # SOURCE3 7 1.7819 - angle_coeff @angle:hn-n3-s harmonic 41.53 109.47 # SOURCE3 1 - angle_coeff @angle:hn-n3-s6 harmonic 46.06 109.33 # SOURCE4 86 0.9610 - angle_coeff @angle:hn-n3-sh harmonic 43.12 108.67 # SOURCE3 3 2.5025 - angle_coeff @angle:hn-n3-ss harmonic 43.36 109.85 # SOURCE3 5 2.3215 - angle_coeff @angle:hn-n3-sy harmonic 44.15 109.49 # SOURCE4 278 0.7897 - angle_coeff @angle:i-n3-i harmonic 60.04 111.27 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n3-n1 harmonic 72.40 113.21 # HF/6-31G* 1 - angle_coeff @angle:n2-n3-n2 harmonic 71.82 118.73 # SOURCE3 1 - angle_coeff @angle:n2-n3-o harmonic 74.13 114.91 # SOURCE3 1 - angle_coeff @angle:n3-n3-n3 harmonic 69.57 105.71 # SOURCE3 3 0.3561 - angle_coeff @angle:n4-n3-n4 harmonic 69.04 113.48 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n3-nh harmonic 70.91 107.14 # SOURCE3 1 - angle_coeff @angle:na-n3-na harmonic 69.21 112.00 # SOURCE3 1 - angle_coeff @angle:nh-n3-nh harmonic 70.75 107.15 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n3-n harmonic 70.25 110.55 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n3-no harmonic 67.04 115.26 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n3-oh harmonic 72.79 107.18 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n3-o harmonic 71.89 126.14 # SOURCE3 1 - angle_coeff @angle:o-n3-p2 harmonic 84.34 117.02 # SOURCE3 1 - angle_coeff @angle:o-n3-p4 harmonic 83.38 116.65 # SOURCE3 1 - angle_coeff @angle:o-n3-s4 harmonic 64.56 114.09 # SOURCE3 1 - angle_coeff @angle:o-n3-s6 harmonic 68.82 113.80 # SOURCE3 1 - angle_coeff @angle:o-n3-s harmonic 62.04 119.81 # SOURCE3 1 - angle_coeff @angle:os-n3-os harmonic 70.79 106.52 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n3-p2 harmonic 97.53 130.13 # SOURCE3 1 - angle_coeff @angle:p3-n3-p3 harmonic 98.56 118.74 # SOURCE3 3 3.3755 - angle_coeff @angle:p4-n3-p4 harmonic 101.51 116.35 # SOURCE3 1 - angle_coeff @angle:p5-n3-p5 harmonic 102.24 119.42 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s4 harmonic 60.13 120.02 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s6 harmonic 61.99 120.95 # SOURCE3 1 - angle_coeff @angle:s6-n3-s6 harmonic 63.29 126.13 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-sh harmonic 61.24 118.63 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-ss harmonic 61.27 119.67 # SOURCE3 1 - angle_coeff @angle:s-n3-s harmonic 56.48 131.36 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n3-ss harmonic 61.60 119.57 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-br harmonic 65.14 114.82 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-hn harmonic 41.38 108.44 # SOURCE3 7 0.5630 - angle_coeff @angle:c1-n4-c1 harmonic 65.53 113.87 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n4-hn harmonic 48.62 110.19 # SOURCE3 7 1.0847 - angle_coeff @angle:c2-n4-c2 harmonic 63.01 112.58 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n4-c3 harmonic 63.10 110.96 # SOURCE4 13 2.4632 - angle_coeff @angle:c2-n4-hn harmonic 46.43 111.36 # SOURCE3 13 1.2672 - angle_coeff @angle:c3-n4-c3 harmonic 62.84 110.64 # SOURCE3 13 1.3060 - angle_coeff @angle:c3-n4-ca harmonic 63.61 110.40 # SOURCE4 46 1.4643 - angle_coeff @angle:c3-n4-cc harmonic 62.84 111.09 # SOURCE4 7 0.7065 - angle_coeff @angle:c3-n4-cl harmonic 57.92 108.04 # SOURCE3 3 0.0000 - angle_coeff @angle:c3-n4-hn harmonic 46.19 110.11 # SOURCE3 100 1.3136 - angle_coeff @angle:c3-n4-n3 harmonic 66.73 108.72 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n4-n4 harmonic 63.72 114.07 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-n4-n harmonic 66.20 109.26 # SOURCE4 7 1.9859 - angle_coeff @angle:c3-n4-nh harmonic 64.76 111.73 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-no harmonic 65.25 109.08 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-o harmonic 67.25 111.66 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-oh harmonic 65.90 113.73 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-os harmonic 67.38 107.42 # SOURCE3 3 3.5920 - angle_coeff @angle:c3-n4-p2 harmonic 71.92 112.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-p3 harmonic 74.40 110.73 # SOURCE3 3 2.1084 - angle_coeff @angle:c3-n4-p5 harmonic 75.11 113.22 # SOURCE3 3 0.4021 - angle_coeff @angle:c3-n4-s4 harmonic 57.21 108.23 # SOURCE3 3 0.4195 - angle_coeff @angle:c3-n4-s6 harmonic 57.75 111.56 # SOURCE3 3 1.8851 - angle_coeff @angle:c3-n4-s harmonic 59.21 113.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-sh harmonic 59.13 115.81 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-ss harmonic 59.66 113.68 # SOURCE3 3 1.1405 - angle_coeff @angle:ca-n4-ca harmonic 63.21 114.48 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n4-hn harmonic 47.54 108.52 # SOURCE3 5 1.1693 - angle_coeff @angle:c-n4-c harmonic 61.50 108.61 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n4-hn harmonic 44.68 110.86 # SOURCE3 10 1.0073 - angle_coeff @angle:cl-n4-cl harmonic 52.73 114.91 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n4-hn harmonic 39.53 108.87 # SOURCE3 7 0.7719 - angle_coeff @angle:f-n4-f harmonic 70.47 109.05 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n4-hn harmonic 51.67 108.39 # SOURCE3 4 0.0000 - angle_coeff @angle:hn-n4-hn harmonic 40.52 108.11 # SOURCE3 208 1.4126 - angle_coeff @angle:hn-n4-i harmonic 36.44 108.72 # SOURCE3 7 1.2717 - angle_coeff @angle:hn-n4-n1 harmonic 51.79 109.39 # HF/6-31G* 1 - angle_coeff @angle:hn-n4-n2 harmonic 42.29 109.68 # SOURCE3 19 0.6266 - angle_coeff @angle:hn-n4-n3 harmonic 49.85 110.40 # SOURCE3 11 0.7307 - angle_coeff @angle:hn-n4-n4 harmonic 48.09 108.66 # SOURCE3 18 1.2967 - angle_coeff @angle:hn-n4-n harmonic 49.59 109.08 # SOURCE3 13 1.6047 - angle_coeff @angle:hn-n4-na harmonic 49.43 109.38 # SOURCE3 25 1.0758 - angle_coeff @angle:hn-n4-nh harmonic 48.36 109.92 # SOURCE3 12 0.7304 - angle_coeff @angle:hn-n4-no harmonic 49.19 104.38 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n4-o harmonic 52.09 109.26 # SOURCE3 6 2.1203 - angle_coeff @angle:hn-n4-oh harmonic 51.12 108.09 # SOURCE3 6 1.6728 - angle_coeff @angle:hn-n4-os harmonic 50.15 109.39 # SOURCE3 10 1.4403 - angle_coeff @angle:hn-n4-p2 harmonic 47.71 110.50 # SOURCE3 25 1.0664 - angle_coeff @angle:hn-n4-p3 harmonic 49.73 109.89 # SOURCE3 10 2.3870 - angle_coeff @angle:hn-n4-p4 harmonic 47.65 111.33 # SOURCE3 3 0.0000 - angle_coeff @angle:hn-n4-p5 harmonic 51.29 110.00 # SOURCE3 10 1.0282 - angle_coeff @angle:hn-n4-py harmonic 47.36 117.89 # SOURCE3 8 0.0000 - angle_coeff @angle:hn-n4-s4 harmonic 37.07 110.10 # SOURCE3 6 0.8471 - angle_coeff @angle:hn-n4-s harmonic 41.06 106.89 # SOURCE3 6 1.0775 - angle_coeff @angle:hn-n4-s6 harmonic 38.64 108.94 # SOURCE3 10 0.5715 - angle_coeff @angle:hn-n4-sh harmonic 41.29 108.56 # SOURCE3 6 0.8535 - angle_coeff @angle:hn-n4-ss harmonic 41.15 109.17 # SOURCE3 10 0.8455 - angle_coeff @angle:i-n4-i harmonic 58.99 118.49 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n4-n1 harmonic 72.69 110.67 # HF/6-31G* 1 - angle_coeff @angle:n2-n4-n2 harmonic 59.43 108.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n4-n3 harmonic 69.79 111.07 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n4-n4 harmonic 65.21 115.49 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n4-na harmonic 66.27 119.60 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-n4-nh harmonic 67.83 109.38 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n4-n harmonic 66.68 118.62 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n4-oh harmonic 72.25 108.19 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n4-o harmonic 70.28 120.97 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n4-os harmonic 72.46 104.40 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n4-p2 harmonic 89.65 113.91 # SOURCE3 2 0.0000 - angle_coeff @angle:p3-n4-p3 harmonic 89.71 121.38 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-n4-p5 harmonic 98.15 107.02 # SOURCE3 1 0.0000 - angle_coeff @angle:py-n4-py harmonic 116.94 69.79 # SOURCE3 2 0.0000 - angle_coeff @angle:s4-n4-s4 harmonic 54.75 115.43 # SOURCE3 1 - angle_coeff @angle:s6-n4-s6 harmonic 57.91 109.51 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n4-sh harmonic 60.37 112.59 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n4-s harmonic 56.74 124.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n4-ss harmonic 61.26 109.20 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-br harmonic 60.55 123.00 # SOURCE3 1 - angle_coeff @angle:br-na-c2 harmonic 63.61 100.48 # SOURCE3 2 1.0536 - angle_coeff @angle:br-na-ca harmonic 57.15 124.81 # SOURCE3 1 - angle_coeff @angle:br-na-cc harmonic 57.16 124.62 # SOURCE3 3 0.5348 - angle_coeff @angle:br-na-cd harmonic 57.16 124.62 # SOURCE3 3 same_as_br-na-cc - angle_coeff @angle:br-na-nc harmonic 59.86 119.42 # SOURCE3 4 1.6703 - angle_coeff @angle:br-na-nd harmonic 59.86 119.42 # SOURCE3 4 same_as_br-na-nc - angle_coeff @angle:br-na-os harmonic 63.92 104.99 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-p2 harmonic 75.91 121.01 # SOURCE3 1 - angle_coeff @angle:br-na-pc harmonic 76.39 120.26 # SOURCE3 3 2.1456 - angle_coeff @angle:br-na-pd harmonic 76.39 120.26 # SOURCE3 3 same_as_br-na-pc - angle_coeff @angle:br-na-ss harmonic 62.46 112.28 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-na-c1 harmonic 67.20 117.20 # SOURCE3 1 - angle_coeff @angle:c1-na-c2 harmonic 64.32 125.20 # SOURCE3 1 - angle_coeff @angle:c1-na-ca harmonic 66.54 120.57 # SOURCE3 1 - angle_coeff @angle:c1-na-cc harmonic 65.82 121.35 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-cd harmonic 65.82 121.35 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-nc harmonic 68.27 120.24 # SOURCE3 4 1.6849 - angle_coeff @angle:c1-na-nd harmonic 68.27 120.24 # SOURCE3 4 same_as_c1-na-nc - angle_coeff @angle:c1-na-os harmonic 70.24 106.96 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-na-p2 harmonic 76.49 122.25 # SOURCE3 1 - angle_coeff @angle:c1-na-pc harmonic 77.33 121.48 # SOURCE3 3 2.1681 - angle_coeff @angle:c1-na-pd harmonic 77.33 121.48 # SOURCE3 3 same_as_c1-na-pc - angle_coeff @angle:c1-na-ss harmonic 61.89 118.30 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-c2 harmonic 67.80 110.37 # SOURCE3 6 0.5121 - angle_coeff @angle:c2-na-c3 harmonic 64.23 117.20 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-na-ca harmonic 64.55 125.33 # SOURCE4 7 0.5648 - angle_coeff @angle:c2-na-cc harmonic 63.98 125.75 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cd harmonic 63.98 125.75 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cl harmonic 58.85 101.01 # SOURCE3 2 1.5799 - angle_coeff @angle:c2-na-f harmonic 68.64 103.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-hn harmonic 47.62 119.28 # SOURCE3 14 6.6027 - angle_coeff @angle:c2-na-i harmonic 58.98 106.74 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-n1 harmonic 66.27 124.81 # HF/6-31G* 1 - angle_coeff @angle:c2-na-n2 harmonic 65.80 125.00 # SOURCE3 1 - angle_coeff @angle:c2-na-n3 harmonic 64.64 124.80 # SOURCE3 1 - angle_coeff @angle:c2-na-n4 harmonic 65.19 121.32 # SOURCE3 1 - angle_coeff @angle:c2-na-n harmonic 65.63 124.70 # SOURCE3 1 - angle_coeff @angle:c2-na-na harmonic 65.14 124.60 # SOURCE3 1 - angle_coeff @angle:c2-na-nc harmonic 67.42 120.61 # CORR 9 - angle_coeff @angle:c2-na-nd harmonic 67.42 120.61 # CORR 9 - angle_coeff @angle:c2-na-nh harmonic 65.04 124.98 # SOURCE3 1 - angle_coeff @angle:c2-na-no harmonic 64.34 124.20 # SOURCE3 1 - angle_coeff @angle:c2-na-o harmonic 68.21 125.90 # SOURCE3 1 - angle_coeff @angle:c2-na-oh harmonic 65.80 123.90 # SOURCE3 1 - angle_coeff @angle:c2-na-os harmonic 68.53 110.33 # SOURCE3 4 3.2172 - angle_coeff @angle:c2-na-p2 harmonic 76.19 122.14 # SOURCE3 1 - angle_coeff @angle:c2-na-p3 harmonic 74.55 126.10 # SOURCE3 1 - angle_coeff @angle:c2-na-p4 harmonic 81.58 125.00 # SOURCE3 1 - angle_coeff @angle:c2-na-p5 harmonic 76.43 125.10 # SOURCE3 1 - angle_coeff @angle:c2-na-pc harmonic 76.96 121.56 # SOURCE3 3 1.6252 - angle_coeff @angle:c2-na-pd harmonic 76.96 121.56 # SOURCE3 3 same_as_c2-na-pc - angle_coeff @angle:c2-na-s4 harmonic 58.37 124.90 # SOURCE3 1 - angle_coeff @angle:c2-na-s6 harmonic 60.24 124.40 # SOURCE3 1 - angle_coeff @angle:c2-na-s harmonic 58.90 125.80 # SOURCE3 1 - angle_coeff @angle:c2-na-sh harmonic 60.23 125.10 # SOURCE3 1 - angle_coeff @angle:c2-na-ss harmonic 62.34 115.53 # SOURCE3 5 1.4036 - angle_coeff @angle:c3-na-c3 harmonic 60.72 125.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-na-ca harmonic 63.15 124.36 # SOURCE3 5 4.2557 - angle_coeff @angle:c3-na-cc harmonic 62.56 125.09 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cd harmonic 62.56 125.09 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cp harmonic 63.76 119.46 # SOURCE4 7 0.4108 - angle_coeff @angle:c3-na-n2 harmonic 65.48 120.05 # SOURCE4 5 0.8795 - angle_coeff @angle:c3-na-n harmonic 67.37 112.68 # SOURCE4 12 0.5122 - angle_coeff @angle:c3-na-nc harmonic 65.74 120.46 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-nd harmonic 65.74 120.46 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-os harmonic 68.91 104.39 # SOURCE3 3 1.2017 - angle_coeff @angle:c3-na-p2 harmonic 75.04 123.12 # SOURCE3 1 - angle_coeff @angle:c3-na-pc harmonic 75.89 122.11 # SOURCE3 3 2.8504 - angle_coeff @angle:c3-na-pd harmonic 75.89 122.11 # SOURCE3 3 same_as_c3-na-pc - angle_coeff @angle:c3-na-sh harmonic 63.38 110.28 # SOURCE3 1 - angle_coeff @angle:c3-na-ss harmonic 62.90 110.87 # SOURCE3 3 0.8260 - angle_coeff @angle:ca-na-ca harmonic 66.98 120.09 # SOURCE4 321 1.7366 - angle_coeff @angle:ca-na-cc harmonic 68.46 113.15 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cd harmonic 68.46 113.15 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cl harmonic 53.17 124.79 # SOURCE3 1 - angle_coeff @angle:ca-na-cp harmonic 65.88 120.96 # SOURCE4 20 1.2820 - angle_coeff @angle:ca-na-cx harmonic 63.07 124.09 # SOURCE4 12 1.8167 - angle_coeff @angle:ca-na-f harmonic 65.51 116.40 # SOURCE3 1 - angle_coeff @angle:ca-na-hn harmonic 47.63 125.59 # SOURCE4 437 1.1893 - angle_coeff @angle:ca-na-i harmonic 55.21 121.62 # SOURCE3 1 - angle_coeff @angle:ca-na-n2 harmonic 68.21 119.85 # SOURCE4 6 1.2043 - angle_coeff @angle:ca-na-n4 harmonic 66.37 120.19 # SOURCE3 1 - angle_coeff @angle:ca-na-n harmonic 67.34 122.00 # SOURCE3 1 - angle_coeff @angle:ca-na-na harmonic 66.29 123.76 # SOURCE3 1 - angle_coeff @angle:ca-na-nb harmonic 68.18 122.16 # SOURCE4 7 0.8543 - angle_coeff @angle:ca-na-nc harmonic 69.27 117.85 # SOURCE3 6 3.6536 - angle_coeff @angle:ca-na-nd harmonic 69.27 117.85 # SOURCE3 6 same_as_ca-na-nc - angle_coeff @angle:ca-na-nh harmonic 66.14 124.33 # SOURCE4 7 1.3855 - angle_coeff @angle:ca-na-o harmonic 71.14 119.99 # SOURCE4 51 1.2671 - angle_coeff @angle:ca-na-oh harmonic 66.69 124.08 # SOURCE3 1 - angle_coeff @angle:ca-na-os harmonic 69.70 109.46 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-na-p2 harmonic 75.51 125.85 # SOURCE3 1 - angle_coeff @angle:ca-na-p3 harmonic 75.50 124.38 # SOURCE3 1 - angle_coeff @angle:ca-na-p4 harmonic 82.41 124.97 # SOURCE3 1 - angle_coeff @angle:ca-na-p5 harmonic 77.51 123.30 # SOURCE3 1 - angle_coeff @angle:ca-na-pc harmonic 77.26 122.13 # SOURCE3 3 2.2393 - angle_coeff @angle:ca-na-pd harmonic 77.26 122.13 # SOURCE3 3 same_as_ca-na-pc - angle_coeff @angle:ca-na-py harmonic 72.61 140.88 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-na-s4 harmonic 60.55 117.23 # SOURCE3 1 - angle_coeff @angle:ca-na-s6 harmonic 61.55 120.69 # SOURCE3 1 - angle_coeff @angle:ca-na-s harmonic 59.27 125.64 # SOURCE3 1 - angle_coeff @angle:ca-na-sh harmonic 60.55 125.44 # SOURCE3 1 - angle_coeff @angle:ca-na-ss harmonic 59.16 129.91 # SOURCE4 8 0.1449 - angle_coeff @angle:cc-na-cc harmonic 68.94 109.90 # SOURCE3 109 1.5547 - angle_coeff @angle:cc-na-cd harmonic 63.88 128.01 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-na-ce harmonic 63.05 126.61 # SOURCE4 8 0.5158 - angle_coeff @angle:cc-na-cl harmonic 53.10 124.61 # SOURCE3 3 0.5208 - angle_coeff @angle:cc-na-f harmonic 64.60 118.03 # SOURCE3 4 0.3081 - angle_coeff @angle:cc-na-hn harmonic 47.02 125.50 # CORR 861 - angle_coeff @angle:cc-na-i harmonic 54.34 125.70 # SOURCE3 6 0.7821 - angle_coeff @angle:cc-na-n2 harmonic 66.83 122.96 # SOURCE3 15 0.9350 - angle_coeff @angle:cc-na-n4 harmonic 65.90 120.31 # SOURCE3 10 3.4394 - angle_coeff @angle:cc-na-n harmonic 66.52 123.19 # SOURCE3 13 0.3010 - angle_coeff @angle:cc-na-na harmonic 65.91 123.43 # SOURCE3 23 0.2088 - angle_coeff @angle:cc-na-nc harmonic 70.18 113.02 # SOURCE3 38 2.2867 - angle_coeff @angle:cc-na-nd harmonic 66.41 126.22 # CORR 124 - angle_coeff @angle:cc-na-nh harmonic 66.23 122.25 # SOURCE3 19 0.2010 - angle_coeff @angle:cc-na-no harmonic 65.40 121.78 # SOURCE3 9 0.3521 - angle_coeff @angle:cc-na-o harmonic 69.01 125.21 # SOURCE3 10 0.0124 - angle_coeff @angle:cc-na-oh harmonic 66.67 122.38 # SOURCE3 10 0.1570 - angle_coeff @angle:cc-na-os harmonic 67.01 116.86 # CORR 48 - angle_coeff @angle:cc-na-p2 harmonic 75.29 125.86 # SOURCE3 14 2.2993 - angle_coeff @angle:cc-na-p3 harmonic 75.02 125.25 # SOURCE3 8 0.1998 - angle_coeff @angle:cc-na-p4 harmonic 81.11 127.73 # SOURCE3 7 3.6077 - angle_coeff @angle:cc-na-p5 harmonic 76.81 124.70 # SOURCE3 13 1.4225 - angle_coeff @angle:cc-na-s4 harmonic 59.45 121.03 # SOURCE3 10 0.5589 - angle_coeff @angle:cc-na-s6 harmonic 60.98 122.19 # SOURCE3 10 0.9634 - angle_coeff @angle:cc-na-s harmonic 59.10 125.66 # SOURCE3 8 0.1880 - angle_coeff @angle:cc-na-sh harmonic 60.71 123.96 # SOURCE3 10 0.3424 - angle_coeff @angle:cc-na-ss harmonic 61.34 120.10 # CORR 44 - angle_coeff @angle:cd-na-cd harmonic 68.94 109.90 # SOURCE3 109 1.5547 - angle_coeff @angle:cd-na-cl harmonic 53.10 124.61 # SOURCE3 3 same_as_cc-na-cl - angle_coeff @angle:cd-na-f harmonic 64.60 118.03 # SOURCE3 4 0.3081 - angle_coeff @angle:cd-na-hn harmonic 47.02 125.50 # CORR 861 - angle_coeff @angle:cd-na-i harmonic 54.34 125.70 # SOURCE3 6 0.7821 - angle_coeff @angle:cd-na-n2 harmonic 66.83 122.96 # SOURCE3 15 0.9350 - angle_coeff @angle:cd-na-n4 harmonic 65.90 120.31 # SOURCE3 10 3.4394 - angle_coeff @angle:cd-na-n harmonic 66.52 123.19 # SOURCE3 13 0.3010 - angle_coeff @angle:cd-na-na harmonic 65.91 123.43 # SOURCE3 23 0.2088 - angle_coeff @angle:cd-na-nc harmonic 66.41 126.22 # CORR 124 - angle_coeff @angle:cd-na-nd harmonic 70.18 113.02 # SOURCE3 38 2.2867 - angle_coeff @angle:cd-na-nh harmonic 66.23 122.25 # SOURCE3 19 0.2010 - angle_coeff @angle:cd-na-no harmonic 65.40 121.78 # SOURCE3 9 0.3521 - angle_coeff @angle:cd-na-o harmonic 69.01 125.21 # SOURCE3 10 0.0124 - angle_coeff @angle:cd-na-oh harmonic 66.67 122.38 # SOURCE3 10 0.1570 - angle_coeff @angle:cd-na-os harmonic 67.01 116.86 # CORR 48 - angle_coeff @angle:cd-na-p2 harmonic 75.29 125.86 # SOURCE3 14 2.2993 - angle_coeff @angle:cd-na-p3 harmonic 75.02 125.25 # SOURCE3 8 0.1998 - angle_coeff @angle:cd-na-p4 harmonic 81.11 127.73 # SOURCE3 7 same_as_cc-na-p4 - angle_coeff @angle:cd-na-p5 harmonic 76.81 124.70 # SOURCE3 13 1.4225 - angle_coeff @angle:cd-na-s4 harmonic 59.45 121.03 # SOURCE3 10 0.5589 - angle_coeff @angle:cd-na-s6 harmonic 60.98 122.19 # SOURCE3 10 0.9634 - angle_coeff @angle:cd-na-s harmonic 59.10 125.66 # SOURCE3 8 0.1880 - angle_coeff @angle:cd-na-sh harmonic 60.71 123.96 # SOURCE3 10 0.3424 - angle_coeff @angle:cd-na-ss harmonic 61.34 120.10 # CORR 44 - angle_coeff @angle:cl-na-cl harmonic 48.73 122.80 # SOURCE3 1 - angle_coeff @angle:cl-na-nc harmonic 55.70 119.36 # SOURCE3 4 1.7128 - angle_coeff @angle:cl-na-nd harmonic 55.70 119.36 # SOURCE3 4 same_as_cl-na-nc - angle_coeff @angle:cl-na-os harmonic 58.63 106.58 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-na-p2 harmonic 68.67 121.29 # SOURCE3 1 - angle_coeff @angle:cl-na-pc harmonic 69.19 120.51 # SOURCE3 3 2.1985 - angle_coeff @angle:cl-na-pd harmonic 69.19 120.51 # SOURCE3 3 same_as_cl-na-pc - angle_coeff @angle:cl-na-ss harmonic 56.71 111.91 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-f harmonic 62.22 120.20 # SOURCE3 1 - angle_coeff @angle:f-na-nc harmonic 66.64 118.05 # SOURCE3 4 1.7931 - angle_coeff @angle:f-na-nd harmonic 66.64 118.05 # SOURCE3 4 same_as_f-na-nc - angle_coeff @angle:f-na-os harmonic 69.15 103.86 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-p2 harmonic 75.54 119.95 # SOURCE3 1 - angle_coeff @angle:f-na-pc harmonic 76.37 119.10 # SOURCE3 3 2.3967 - angle_coeff @angle:f-na-pd harmonic 76.37 119.10 # SOURCE3 3 same_as_f-na-pc - angle_coeff @angle:f-na-ss harmonic 63.34 108.01 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-na-hn harmonic 39.83 116.80 # SOURCE3 1 - angle_coeff @angle:hn-na-n harmonic 50.90 111.26 # SOURCE4 5 1.1280 - angle_coeff @angle:hn-na-nc harmonic 50.00 119.61 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-nd harmonic 50.00 119.61 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-os harmonic 51.44 101.41 # SOURCE3 7 3.0814 - angle_coeff @angle:hn-na-p2 harmonic 51.02 122.52 # SOURCE3 1 - angle_coeff @angle:hn-na-pc harmonic 51.81 121.48 # SOURCE3 3 2.9355 - angle_coeff @angle:hn-na-pd harmonic 51.81 121.48 # SOURCE3 3 same_as_hn-na-pc - angle_coeff @angle:hn-na-ss harmonic 42.24 113.95 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-i harmonic 58.32 124.20 # SOURCE3 1 - angle_coeff @angle:i-na-nc harmonic 56.94 120.03 # SOURCE3 4 2.0032 - angle_coeff @angle:i-na-nd harmonic 56.94 120.03 # SOURCE3 4 same_as_i-na-nc - angle_coeff @angle:i-na-os harmonic 59.85 109.91 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-p2 harmonic 73.36 122.28 # SOURCE3 1 - angle_coeff @angle:i-na-pc harmonic 73.81 121.40 # SOURCE3 3 2.4763 - angle_coeff @angle:i-na-pd harmonic 73.81 121.40 # SOURCE3 3 same_as_i-na-pc - angle_coeff @angle:i-na-ss harmonic 59.04 118.40 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-n2 harmonic 70.35 116.71 # SOURCE3 1 - angle_coeff @angle:n2-na-nc harmonic 69.85 119.96 # SOURCE3 4 4.5041 - angle_coeff @angle:n2-na-nd harmonic 69.85 119.96 # SOURCE3 4 same_as_n2-na-nc - angle_coeff @angle:n2-na-os harmonic 70.33 111.53 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-p2 harmonic 77.46 124.88 # SOURCE3 1 - angle_coeff @angle:n2-na-pc harmonic 78.60 123.18 # SOURCE3 3 4.7947 - angle_coeff @angle:n2-na-pd harmonic 78.60 123.18 # SOURCE3 3 same_as_n2-na-pc - angle_coeff @angle:n2-na-ss harmonic 61.71 124.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-na-n3 harmonic 65.77 124.00 # SOURCE3 1 - angle_coeff @angle:n4-na-n4 harmonic 68.57 111.70 # SOURCE3 1 - angle_coeff @angle:n4-na-nc harmonic 69.09 116.44 # SOURCE3 4 3.6604 - angle_coeff @angle:n4-na-nd harmonic 69.09 116.44 # SOURCE3 4 same_as_n4-na-nc - angle_coeff @angle:n4-na-os harmonic 71.61 102.97 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-na-p2 harmonic 77.04 123.56 # SOURCE3 1 - angle_coeff @angle:n4-na-pc harmonic 78.10 121.98 # SOURCE3 3 4.4884 - angle_coeff @angle:n4-na-pd harmonic 78.10 121.98 # SOURCE3 3 same_as_n4-na-pc - angle_coeff @angle:na-na-na harmonic 66.77 123.60 # SOURCE3 1 - angle_coeff @angle:na-na-nc harmonic 69.08 119.64 # SOURCE3 4 1.6920 - angle_coeff @angle:na-na-nd harmonic 69.08 119.64 # SOURCE3 4 same_as_na-na-nc - angle_coeff @angle:na-na-os harmonic 70.25 109.47 # SOURCE3 1 0.0000 - angle_coeff @angle:na-na-p2 harmonic 78.07 121.72 # SOURCE3 1 - angle_coeff @angle:na-na-pc harmonic 78.92 120.91 # SOURCE3 3 2.3033 - angle_coeff @angle:na-na-pd harmonic 78.92 120.91 # SOURCE3 3 same_as_na-na-pc - angle_coeff @angle:na-na-ss harmonic 63.50 116.50 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-na-nc harmonic 71.20 117.08 # SOURCE3 31 1.8121 - angle_coeff @angle:nc-na-nd harmonic 69.53 122.77 # SOURCE4 5 0.1352 - angle_coeff @angle:nc-na-nh harmonic 68.82 120.55 # SOURCE3 8 1.1436 - angle_coeff @angle:nc-na-no harmonic 68.19 119.15 # SOURCE3 4 1.6049 - angle_coeff @angle:nc-na-o harmonic 72.04 122.79 # SOURCE3 6 1.3154 - angle_coeff @angle:nc-na-oh harmonic 69.71 119.22 # SOURCE3 4 1.7201 - angle_coeff @angle:nc-na-os harmonic 68.30 119.65 # SOURCE3 4 1.5019 - angle_coeff @angle:nc-na-p2 harmonic 79.23 119.99 # SOURCE3 4 3.6009 - angle_coeff @angle:nc-na-p3 harmonic 78.72 120.07 # SOURCE3 4 3.7188 - angle_coeff @angle:nc-na-p4 harmonic 86.25 119.77 # SOURCE3 3 0.3747 - angle_coeff @angle:nc-na-p5 harmonic 80.84 118.95 # SOURCE3 4 3.1194 - angle_coeff @angle:nc-na-pc harmonic 80.31 118.66 # SOURCE3 27 1.5082 - angle_coeff @angle:nc-na-s4 harmonic 61.52 119.20 # SOURCE3 4 2.3841 - angle_coeff @angle:nc-na-s6 harmonic 63.45 119.24 # SOURCE3 4 2.2262 - angle_coeff @angle:nc-na-s harmonic 61.55 122.26 # SOURCE3 4 0.9173 - angle_coeff @angle:nc-na-sh harmonic 63.29 120.50 # SOURCE3 4 1.5016 - angle_coeff @angle:nc-na-ss harmonic 62.94 120.50 # SOURCE3 4 1.5615 - angle_coeff @angle:nd-na-nd harmonic 71.20 117.08 # SOURCE3 31 1.8121 - angle_coeff @angle:nd-na-nh harmonic 68.82 120.55 # SOURCE3 8 same_as_nc-na-nh - angle_coeff @angle:nd-na-no harmonic 68.19 119.15 # SOURCE3 4 same_as_nc-na-no - angle_coeff @angle:nd-na-o harmonic 72.04 122.79 # SOURCE3 6 same_as_nc-na-o - angle_coeff @angle:nd-na-oh harmonic 69.71 119.22 # SOURCE3 4 same_as_nc-na-oh - angle_coeff @angle:nd-na-os harmonic 68.30 119.65 # SOURCE3 4 same_as_nc-na-os - angle_coeff @angle:nd-na-p2 harmonic 79.23 119.99 # SOURCE3 4 same_as_nc-na-p2 - angle_coeff @angle:nd-na-p3 harmonic 78.72 120.07 # SOURCE3 4 same_as_nc-na-p3 - angle_coeff @angle:nd-na-p4 harmonic 86.25 119.77 # SOURCE3 3 same_as_nc-na-p4 - angle_coeff @angle:nd-na-p5 harmonic 80.84 118.95 # SOURCE3 4 same_as_nc-na-p5 - angle_coeff @angle:nd-na-pd harmonic 80.31 118.66 # SOURCE3 27 same_as_nc-na-pc - angle_coeff @angle:nd-na-s4 harmonic 61.52 119.20 # SOURCE3 4 same_as_nc-na-s4 - angle_coeff @angle:nd-na-s6 harmonic 63.45 119.24 # SOURCE3 4 same_as_nc-na-s6 - angle_coeff @angle:nd-na-s harmonic 61.55 122.26 # SOURCE3 4 same_as_nc-na-s - angle_coeff @angle:nd-na-sh harmonic 63.29 120.50 # SOURCE3 4 same_as_nc-na-sh - angle_coeff @angle:nd-na-ss harmonic 62.94 120.50 # SOURCE3 4 same_as_nc-na-ss - angle_coeff @angle:nh-na-nh harmonic 66.77 123.60 # SOURCE3 1 - angle_coeff @angle:nh-na-os harmonic 69.65 111.37 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-na-p2 harmonic 78.35 120.86 # SOURCE3 1 - angle_coeff @angle:nh-na-pc harmonic 79.10 120.38 # SOURCE3 6 1.3513 - angle_coeff @angle:nh-na-pd harmonic 79.10 120.38 # SOURCE3 6 same_as_nh-na-pc - angle_coeff @angle:nh-na-ss harmonic 64.66 112.35 # SOURCE3 2 5.2951 - angle_coeff @angle:n-na-n harmonic 67.78 123.80 # SOURCE3 1 - angle_coeff @angle:n-na-nc harmonic 69.61 119.85 # SOURCE3 4 1.6156 - angle_coeff @angle:n-na-nd harmonic 69.61 119.85 # SOURCE3 4 same_as_n-na-nc - angle_coeff @angle:no-na-no harmonic 65.22 122.80 # SOURCE3 1 - angle_coeff @angle:no-na-os harmonic 70.30 106.55 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-pc harmonic 78.65 120.11 # SOURCE3 3 2.0821 - angle_coeff @angle:no-na-pd harmonic 78.65 120.11 # SOURCE3 3 same_as_no-na-pc - angle_coeff @angle:n-na-os harmonic 72.34 104.71 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-ss harmonic 63.49 114.95 # SOURCE3 1 0.0000 - angle_coeff @angle:n-na-p2 harmonic 78.46 121.35 # SOURCE3 1 - angle_coeff @angle:n-na-pc harmonic 79.30 120.64 # SOURCE3 3 2.0168 - angle_coeff @angle:n-na-pd harmonic 79.30 120.64 # SOURCE3 3 same_as_n-na-pc - angle_coeff @angle:n-na-ss harmonic 63.84 116.10 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-na-oh harmonic 68.13 122.20 # SOURCE3 1 - angle_coeff @angle:oh-na-p2 harmonic 78.88 120.76 # SOURCE3 1 - angle_coeff @angle:oh-na-pc harmonic 79.74 119.99 # SOURCE3 3 2.1734 - angle_coeff @angle:oh-na-pd harmonic 79.74 119.99 # SOURCE3 3 same_as_oh-na-pc - angle_coeff @angle:oh-na-ss harmonic 64.88 113.04 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-o harmonic 74.03 126.20 # SOURCE3 1 - angle_coeff @angle:o-na-os harmonic 70.76 118.39 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-p2 harmonic 79.51 122.80 # SOURCE3 1 - angle_coeff @angle:o-na-pc harmonic 80.36 122.34 # SOURCE3 3 1.2908 - angle_coeff @angle:o-na-pd harmonic 80.36 122.34 # SOURCE3 3 same_as_o-na-pc - angle_coeff @angle:os-na-os harmonic 71.29 104.45 # SOURCE3 2 0.0983 - angle_coeff @angle:os-na-p2 harmonic 79.21 117.86 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p3 harmonic 83.58 104.70 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p5 harmonic 82.64 111.41 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-pc harmonic 79.09 119.91 # SOURCE3 3 1.9002 - angle_coeff @angle:os-na-pd harmonic 79.09 119.91 # SOURCE3 3 same_as_os-na-pc - angle_coeff @angle:os-na-s4 harmonic 64.81 105.88 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-s6 harmonic 64.80 112.00 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-ss harmonic 65.33 109.64 # SOURCE3 3 4.1395 - angle_coeff @angle:p2-na-p2 harmonic 96.62 120.91 # SOURCE3 1 - angle_coeff @angle:p2-na-p3 harmonic 94.74 124.80 # SOURCE3 1 - angle_coeff @angle:p2-na-p5 harmonic 96.33 123.99 # SOURCE3 1 - angle_coeff @angle:p2-na-pc harmonic 97.16 120.72 # SOURCE3 3 0.2407 - angle_coeff @angle:p2-na-pd harmonic 97.16 120.72 # SOURCE3 3 same_as_p2-na-pc - angle_coeff @angle:p2-na-s4 harmonic 74.88 122.47 # SOURCE3 1 - angle_coeff @angle:p2-na-s6 harmonic 76.31 122.50 # SOURCE3 1 - angle_coeff @angle:p2-na-s harmonic 75.69 121.85 # SOURCE3 1 - angle_coeff @angle:p2-na-sh harmonic 76.68 121.75 # SOURCE3 1 - angle_coeff @angle:p2-na-ss harmonic 76.38 121.88 # SOURCE3 1 - angle_coeff @angle:p3-na-p3 harmonic 93.72 126.60 # SOURCE3 1 - angle_coeff @angle:p3-na-pc harmonic 95.76 123.32 # SOURCE3 3 4.1781 - angle_coeff @angle:p3-na-pd harmonic 95.76 123.32 # SOURCE3 3 same_as_p3-na-pc - angle_coeff @angle:p5-na-p5 harmonic 97.06 124.60 # SOURCE3 1 - angle_coeff @angle:p5-na-pc harmonic 97.33 122.69 # SOURCE3 3 3.6738 - angle_coeff @angle:p5-na-pd harmonic 97.33 122.69 # SOURCE3 3 same_as_p5-na-pc - angle_coeff @angle:p5-na-ss harmonic 78.22 118.52 # SOURCE3 1 0.0000 - angle_coeff @angle:pc-na-pc harmonic 97.62 120.78 # SOURCE3 27 1.6457 - angle_coeff @angle:pc-na-s4 harmonic 75.52 121.51 # SOURCE3 3 2.7242 - angle_coeff @angle:pc-na-s6 harmonic 76.99 121.55 # SOURCE3 3 2.7065 - angle_coeff @angle:pc-na-s harmonic 76.17 121.47 # SOURCE3 3 1.0668 - angle_coeff @angle:pc-na-sh harmonic 77.28 121.08 # SOURCE3 3 1.8942 - angle_coeff @angle:pc-na-ss harmonic 76.97 121.20 # SOURCE3 3 1.9295 - angle_coeff @angle:pd-na-pd harmonic 97.62 120.78 # SOURCE3 27 same_as_pc-na-pc - angle_coeff @angle:pd-na-s4 harmonic 75.52 121.51 # SOURCE3 3 same_as_pc-na-s4 - angle_coeff @angle:pd-na-s6 harmonic 76.99 121.55 # SOURCE3 3 same_as_pc-na-s6 - angle_coeff @angle:pd-na-s harmonic 76.17 121.47 # SOURCE3 3 same_as_pc-na-s - angle_coeff @angle:pd-na-sh harmonic 77.28 121.08 # SOURCE3 3 same_as_pc-na-sh - angle_coeff @angle:pd-na-ss harmonic 76.97 121.20 # SOURCE3 3 same_as_pc-na-ss - angle_coeff @angle:py-na-py harmonic 122.69 78.25 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-na-s4 harmonic 58.05 124.20 # SOURCE3 1 - angle_coeff @angle:s4-na-s6 harmonic 62.00 112.86 # SOURCE3 1 - angle_coeff @angle:s4-na-ss harmonic 62.16 111.92 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-na-s6 harmonic 60.51 123.20 # SOURCE3 1 - angle_coeff @angle:s6-na-ss harmonic 61.44 119.10 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-na-sh harmonic 60.38 124.60 # SOURCE3 1 - angle_coeff @angle:sh-na-ss harmonic 61.63 118.79 # SOURCE3 1 0.0000 - angle_coeff @angle:s-na-s harmonic 58.55 126.00 # SOURCE3 1 - angle_coeff @angle:s-na-ss harmonic 62.52 112.49 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-na-ss harmonic 62.90 113.24 # SOURCE3 2 6.6084 - angle_coeff @angle:sy-na-sy harmonic 60.51 123.20 # SOURCE3 1 - angle_coeff @angle:ca-nb-ca harmonic 68.59 115.86 # SOURCE3 46 1.1645 - angle_coeff @angle:ca-nb-cp harmonic 68.01 118.04 # SOURCE4 58 0.7819 - angle_coeff @angle:ca-nb-cq harmonic 68.01 118.04 # SOURCE4 58 same as ca-nb-cp - angle_coeff @angle:ca-nb-nb harmonic 69.37 118.89 # SOURCE3 10 0.6031 - angle_coeff @angle:cp-nb-nb harmonic 68.79 121.11 # SOURCE4 12 0.4315 - angle_coeff @angle:nb-nb-nb harmonic 70.44 121.04 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-br harmonic 66.59 116.20 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-c harmonic 61.85 120.77 # SOURCE3 5 2.6390 - angle_coeff @angle:br-n-ca harmonic 62.07 118.19 # SOURCE3 1 - angle_coeff @angle:br-n-cc harmonic 62.34 118.19 # SOURCE3 1 same_as_br-n-cd - angle_coeff @angle:br-n-cd harmonic 62.34 118.19 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n-c1 harmonic 73.52 102.69 # SOURCE3 1 - angle_coeff @angle:c1-n-ca harmonic 65.90 118.88 # SOURCE3 1 - angle_coeff @angle:c1-n-cc harmonic 67.02 118.88 # SOURCE3 1 same_as_c1-n-cd - angle_coeff @angle:c1-n-cd harmonic 67.02 118.88 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c2 harmonic 65.18 116.75 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c3 harmonic 63.06 119.98 # SOURCE4 23 2.3373 - angle_coeff @angle:c2-n-ca harmonic 64.88 116.54 # SOURCE3 1 - angle_coeff @angle:c2-n-cc harmonic 65.85 116.54 # SOURCE3 1 same_as_c2-n-cd - angle_coeff @angle:c2-n-cd harmonic 65.85 116.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-hn harmonic 47.33 118.36 # SOURCE4 40 1.8005 - angle_coeff @angle:c3-n-c3 harmonic 63.13 115.56 # SOURCE4 392 2.0191 - angle_coeff @angle:c3-n-ca harmonic 62.76 119.96 # SOURCE4 165 2.0808 - angle_coeff @angle:c3-n-cc harmonic 63.33 121.00 # CORR 267 - angle_coeff @angle:c3-n-cd harmonic 63.33 121.00 # CORR 267 - angle_coeff @angle:c3-n-cy harmonic 62.51 117.11 # SOURCE4 49 1.0344 - angle_coeff @angle:c3-n-hn harmonic 46.04 116.78 # SOURCE3 39 2.1985 - angle_coeff @angle:c3-n-n2 harmonic 64.89 121.68 # SOURCE4 52 1.3175 - angle_coeff @angle:c3-n-n harmonic 66.40 114.82 # SOURCE4 9 0.7008 - angle_coeff @angle:c3-n-nc harmonic 66.97 115.21 # CORR 48 - angle_coeff @angle:c3-n-nd harmonic 66.97 115.21 # CORR 48 - angle_coeff @angle:c3-n-oh harmonic 66.88 113.05 # SOURCE4 31 0.8144 - angle_coeff @angle:c3-n-os harmonic 66.99 112.65 # SOURCE4 16 1.5399 - angle_coeff @angle:c3-n-sy harmonic 60.53 121.27 # SOURCE4 5 1.1298 - angle_coeff @angle:ca-n-ca harmonic 64.31 117.39 # SOURCE4 39 1.6465 - angle_coeff @angle:ca-n-cc harmonic 66.19 114.06 # CORR 34 - angle_coeff @angle:ca-n-cd harmonic 66.19 114.06 # CORR 34 - angle_coeff @angle:ca-n-cl harmonic 57.24 117.72 # SOURCE3 1 - angle_coeff @angle:ca-n-f harmonic 64.62 114.92 # SOURCE3 1 - angle_coeff @angle:ca-n-hn harmonic 47.36 115.94 # SOURCE4 537 1.8890 - angle_coeff @angle:ca-n-i harmonic 56.58 119.30 # SOURCE3 1 - angle_coeff @angle:ca-n-n2 harmonic 65.72 122.17 # SOURCE4 5 0.2545 - angle_coeff @angle:ca-n-n4 harmonic 64.15 122.98 # SOURCE3 1 - angle_coeff @angle:ca-n-n harmonic 66.30 118.54 # SOURCE4 21 0.3399 - angle_coeff @angle:ca-n-na harmonic 66.33 119.31 # SOURCE4 16 0.3168 - angle_coeff @angle:ca-n-nc harmonic 68.25 114.36 # CORR 6 - angle_coeff @angle:ca-n-nd harmonic 68.25 114.36 # CORR 6 - angle_coeff @angle:ca-n-nh harmonic 66.60 116.45 # SOURCE3 1 - angle_coeff @angle:ca-n-p2 harmonic 79.60 112.32 # SOURCE3 1 - angle_coeff @angle:ca-n-p3 harmonic 74.22 125.11 # SOURCE3 1 - angle_coeff @angle:ca-n-s4 harmonic 59.97 118.40 # SOURCE3 1 - angle_coeff @angle:ca-n-s6 harmonic 62.01 117.32 # SOURCE3 1 - angle_coeff @angle:ca-n-ss harmonic 62.15 116.60 # SOURCE3 1 - angle_coeff @angle:c-n-c1 harmonic 68.47 117.04 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-c2 harmonic 65.09 122.15 # SOURCE3 9 5.1016 - angle_coeff @angle:c-n-c3 harmonic 63.92 121.35 # SOURCE3 54 2.3808 - angle_coeff @angle:c3-nc-cd harmonic 67.60 109.51 # SOURCE3 9 5.4142 - angle_coeff @angle:c-n-c harmonic 65.33 127.14 # SOURCE4 514 2.0111 - angle_coeff @angle:c-n-ca harmonic 64.29 123.71 # SOURCE3 10 3.8159 - angle_coeff @angle:ca-nc-ca harmonic 70.73 109.95 # SOURCE3 1 - angle_coeff @angle:ca-nc-cd harmonic 72.43 104.94 # CORR 437 - angle_coeff @angle:ca-nc-n harmonic 73.68 104.69 # CORR 2 - angle_coeff @angle:ca-nc-na harmonic 74.57 102.74 # CORR 14 - angle_coeff @angle:ca-nc-os harmonic 73.08 104.48 # CORR 10 - angle_coeff @angle:ca-nc-ss harmonic 67.84 116.29 # SOURCE3 1 - angle_coeff @angle:c-n-cc harmonic 65.24 124.19 # SOURCE3 57 2.2262 - angle_coeff @angle:c-nc-ca harmonic 66.11 120.66 # CORR 2 - angle_coeff @angle:cc-n-cc harmonic 68.80 108.92 # SOURCE3 11 0.3167 - angle_coeff @angle:cc-nc-cc harmonic 70.50 104.34 # CORR 6 - angle_coeff @angle:cc-nc-cd harmonic 71.08 105.67 # CORR 1240 - angle_coeff @angle:c-nc-cd harmonic 66.18 120.48 # CORR 138 - angle_coeff @angle:cc-n-cl harmonic 57.67 117.72 # SOURCE3 1 same_as_cd-n-cl - angle_coeff @angle:cc-nc-na harmonic 73.38 102.97 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-nc-nd harmonic 72.54 107.94 # SOURCE3 6 1.4052 - angle_coeff @angle:c-n-cd harmonic 65.24 124.19 # SOURCE3 57 2.2262 - angle_coeff @angle:cd-nc-cd harmonic 68.53 117.28 # CORR 17 - angle_coeff @angle:cd-nc-n harmonic 69.66 117.19 # CORR 64 - angle_coeff @angle:cd-nc-na harmonic 74.24 103.73 # SOURCE3 122 2.3292 - angle_coeff @angle:cd-nc-nc harmonic 71.99 107.88 # CORR 355 - angle_coeff @angle:cd-nc-os harmonic 73.04 104.66 # CORR 116 - angle_coeff @angle:cd-nc-ss harmonic 70.36 108.15 # CORR 45 - angle_coeff @angle:c-n-ce harmonic 62.21 131.83 # SOURCE4 146 1.3048 - angle_coeff @angle:cc-n-f harmonic 65.61 114.92 # SOURCE3 1 same_as_cd-n-f - angle_coeff @angle:cc-n-hn harmonic 47.99 119.14 # CORR 276 - angle_coeff @angle:cc-n-i harmonic 56.61 119.30 # SOURCE3 1 same_as_cd-n-i - angle_coeff @angle:c-n-cl harmonic 58.34 116.35 # SOURCE4 11 0.6829 - angle_coeff @angle:cc-n-n2 harmonic 70.09 110.87 # SOURCE3 1 same_as_cd-n-n2 - angle_coeff @angle:cc-n-n harmonic 66.53 121.37 # SOURCE3 1 same_as_cd-n-n - angle_coeff @angle:cc-n-na harmonic 67.87 117.57 # SOURCE3 1 same_as_cd-n-na - angle_coeff @angle:cc-n-nc harmonic 70.08 112.03 # CORR 14 - angle_coeff @angle:cc-n-nh harmonic 67.30 117.52 # SOURCE3 1 same_as_cd-n-nh - angle_coeff @angle:cc-n-no harmonic 66.40 115.92 # SOURCE3 1 same_as_cd-n-no - angle_coeff @angle:cc-n-o harmonic 70.07 120.54 # SOURCE3 1 same_as_cd-n-o - angle_coeff @angle:cc-n-oh harmonic 67.32 118.15 # SOURCE3 1 same_as_cd-n-oh - angle_coeff @angle:cc-n-os harmonic 68.06 115.56 # SOURCE3 1 same_as_cd-n-os - angle_coeff @angle:cc-n-p2 harmonic 80.17 112.32 # SOURCE3 1 same_as_cd-n-p2 - angle_coeff @angle:cc-n-p3 harmonic 74.70 125.11 # SOURCE3 1 same_as_cd-n-p3 - angle_coeff @angle:cc-n-p5 harmonic 78.11 121.00 # SOURCE3 1 same_as_cd-n-p5 - angle_coeff @angle:cc-n-s4 harmonic 60.34 118.40 # SOURCE3 1 same_as_cd-n-s4 - angle_coeff @angle:cc-n-s6 harmonic 62.48 117.32 # SOURCE3 1 same_as_cd-n-s6 - angle_coeff @angle:cc-n-s harmonic 60.78 118.29 # SOURCE3 1 same_as_cd-n-s - angle_coeff @angle:cc-n-sh harmonic 61.64 119.13 # SOURCE3 1 same_as_cd-n-sh - angle_coeff @angle:cc-n-ss harmonic 62.62 116.60 # SOURCE3 2 same_as_cd-n-ss - angle_coeff @angle:c-n-cx harmonic 64.22 122.07 # SOURCE4 11 1.9478 - angle_coeff @angle:c-n-cy harmonic 72.26 94.23 # SOURCE4 270 1.3777 - angle_coeff @angle:cd-n-cd harmonic 68.80 108.92 # SOURCE3 11 same_as_cc-n-cc - angle_coeff @angle:cd-n-cl harmonic 57.67 117.72 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-f harmonic 65.61 114.92 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-hn harmonic 47.99 119.14 # CORR 276 - angle_coeff @angle:cd-n-i harmonic 56.61 119.30 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n2 harmonic 70.09 110.87 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n harmonic 66.53 121.37 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-na harmonic 67.87 117.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-nd harmonic 70.08 112.03 # CORR 14 - angle_coeff @angle:cd-n-nh harmonic 67.30 117.52 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-no harmonic 66.40 115.92 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-o harmonic 70.07 120.54 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-oh harmonic 67.32 118.15 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-os harmonic 68.06 115.56 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p2 harmonic 80.17 112.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p3 harmonic 74.70 125.11 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p5 harmonic 78.11 121.00 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s4 harmonic 60.34 118.40 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s6 harmonic 62.48 117.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s harmonic 60.78 118.29 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-sh harmonic 61.64 119.13 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-ss harmonic 62.62 116.60 # SOURCE3 2 1.8318 - angle_coeff @angle:ce-n-cy harmonic 64.70 111.89 # CORR 152 - angle_coeff @angle:c-n-f harmonic 68.30 108.63 # SOURCE3 3 4.6785 - angle_coeff @angle:cf-n-cy harmonic 64.70 111.89 # CORR 152 - angle_coeff @angle:c-n-hn harmonic 49.21 118.46 # SOURCE3 157 2.4094 - angle_coeff @angle:c-n-i harmonic 56.34 120.38 # SOURCE3 5 2.1600 - angle_coeff @angle:cl-n-cl harmonic 54.70 111.69 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-n2 harmonic 68.06 120.59 # SOURCE3 9 3.2410 - angle_coeff @angle:c-n-n3 harmonic 67.13 120.43 # SOURCE3 5 0.9481 - angle_coeff @angle:c-n-n4 harmonic 68.85 112.32 # SOURCE3 5 1.2622 - angle_coeff @angle:c-n-n harmonic 68.18 118.42 # SOURCE3 10 2.8922 - angle_coeff @angle:c-n-na harmonic 68.25 119.20 # SOURCE3 11 2.3032 - angle_coeff @angle:na-nc-nd harmonic 75.97 105.47 # SOURCE3 6 0.6349 - angle_coeff @angle:c-n-nc harmonic 67.16 125.19 # CORR 84 - angle_coeff @angle:nc-nc-nd harmonic 73.11 111.29 # CORR 61 - angle_coeff @angle:c-n-nd harmonic 67.16 125.19 # CORR 84 - angle_coeff @angle:nd-nc-os harmonic 74.42 107.22 # SOURCE3 3 0.4707 - angle_coeff @angle:c-n-nh harmonic 68.02 117.81 # SOURCE4 21 1.5935 - angle_coeff @angle:c-n-no harmonic 66.47 118.16 # SOURCE3 4 5.4870 - angle_coeff @angle:c-n-o harmonic 71.64 118.90 # SOURCE3 9 5.4085 - angle_coeff @angle:c-n-oh harmonic 69.53 113.39 # SOURCE3 6 1.3345 - angle_coeff @angle:c-n-os harmonic 69.60 113.14 # SOURCE3 7 3.0839 - angle_coeff @angle:c-n-p2 harmonic 76.53 124.56 # SOURCE3 8 3.6907 - angle_coeff @angle:c-n-p3 harmonic 75.82 122.54 # SOURCE3 9 4.4802 - angle_coeff @angle:c-n-p4 harmonic 76.84 123.44 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-p5 harmonic 76.23 128.50 # SOURCE4 6 0.5353 - angle_coeff @angle:c-n-pc harmonic 77.00 122.23 # SOURCE3 3 2.8787 - angle_coeff @angle:c-n-pd harmonic 77.00 122.23 # SOURCE3 3 same_as_c-n-pc - angle_coeff @angle:c-n-s4 harmonic 60.09 120.41 # SOURCE3 4 3.1760 - angle_coeff @angle:c-n-s6 harmonic 60.86 125.01 # SOURCE4 13 1.6314 - angle_coeff @angle:c-n-s harmonic 59.04 126.55 # SOURCE3 3 4.3365 - angle_coeff @angle:c-n-sh harmonic 61.87 119.54 # SOURCE3 4 1.7681 - angle_coeff @angle:c-n-ss harmonic 61.97 120.37 # SOURCE3 7 1.4450 - angle_coeff @angle:c-n-sy harmonic 60.91 124.81 # SOURCE4 51 1.0517 - angle_coeff @angle:cx-n-hn harmonic 46.26 118.58 # SOURCE4 5 0.3288 - angle_coeff @angle:cx-n-os harmonic 97.40 54.04 # SOURCE3 1 0.0000 - angle_coeff @angle:cy-n-hn harmonic 45.34 119.00 # SOURCE4 65 1.3840 - angle_coeff @angle:c3-nd-cc harmonic 67.60 109.51 # SOURCE3 9 same_as_c3-nc-cd - angle_coeff @angle:ca-nd-ca harmonic 70.73 109.95 # SOURCE3 1 same_as_ca-nc-ca - angle_coeff @angle:ca-nd-cc harmonic 72.43 104.94 # CORR 437 - angle_coeff @angle:ca-nd-n harmonic 73.68 104.69 # CORR 2 - angle_coeff @angle:ca-nd-na harmonic 74.57 102.74 # CORR 14 - angle_coeff @angle:ca-nd-nc harmonic 73.55 108.41 # SOURCE4 9 0.1575 - angle_coeff @angle:ca-nd-os harmonic 73.08 104.48 # CORR 10 - angle_coeff @angle:ca-nd-ss harmonic 67.84 116.29 # SOURCE3 1 same_as_ca-nc-ss - angle_coeff @angle:c-nd-ca harmonic 66.11 120.66 # CORR 2 - angle_coeff @angle:c-nd-cc harmonic 66.18 120.48 # CORR 138 - angle_coeff @angle:cc-nd-cc harmonic 68.53 117.28 # CORR 17 - angle_coeff @angle:cc-nd-cd harmonic 71.08 105.67 # CORR 1240 - angle_coeff @angle:cc-nd-n harmonic 69.66 117.19 # CORR 64 - angle_coeff @angle:cc-nd-na harmonic 74.24 103.73 # SOURCE3 122 2.3292 - angle_coeff @angle:cc-nd-nd harmonic 71.99 107.88 # CORR 355 - angle_coeff @angle:cc-nd-os harmonic 73.04 104.66 # CORR 116 - angle_coeff @angle:cc-nd-ss harmonic 70.36 108.15 # CORR 45 - angle_coeff @angle:cd-nd-cd harmonic 70.50 104.34 # CORR 6 - angle_coeff @angle:cd-nd-na harmonic 73.38 102.97 # SOURCE3 1 same_as_cc-nc-na - angle_coeff @angle:cd-nd-nc harmonic 72.54 107.94 # SOURCE3 6 1.4052 - angle_coeff @angle:na-nd-nc harmonic 75.97 105.47 # SOURCE3 6 0.6349 - angle_coeff @angle:nc-nd-nd harmonic 73.11 111.29 # CORR 61 - angle_coeff @angle:nc-nd-os harmonic 74.42 107.22 # SOURCE3 3 same_as_nd-nc-os - angle_coeff @angle:c1-ne-ca harmonic 60.41 150.84 # CORR 9 - angle_coeff @angle:c1-ne-cg harmonic 66.00 140.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ne-ca harmonic 66.09 120.84 # CORR 55 - angle_coeff @angle:c2-ne-ce harmonic 67.33 118.17 # SOURCE3 3 1.2374 - angle_coeff @angle:c2-ne-cg harmonic 68.36 123.58 # SOURCE4 12 0.8560 - angle_coeff @angle:c2-ne-n2 harmonic 74.56 113.31 # SOURCE3 1 - angle_coeff @angle:c2-ne-ne harmonic 69.17 110.86 # SOURCE3 7 4.5874 - angle_coeff @angle:c2-ne-p2 harmonic 80.83 134.03 # SOURCE3 1 - angle_coeff @angle:c2-ne-pe harmonic 79.24 120.52 # SOURCE3 8 8.1381 - angle_coeff @angle:c2-ne-px harmonic 80.57 117.75 # SOURCE3 5 0.8581 - angle_coeff @angle:c2-ne-py harmonic 84.33 117.04 # SOURCE3 3 1.4398 - angle_coeff @angle:c2-ne-sx harmonic 60.95 111.98 # SOURCE3 3 0.4090 - angle_coeff @angle:c2-ne-sy harmonic 61.78 118.92 # CORR 9 - angle_coeff @angle:ca-ne-cf harmonic 65.56 121.98 # CORR 15 - angle_coeff @angle:ca-ne-n2 harmonic 69.73 114.06 # CORR 11 - angle_coeff @angle:ca-ne-nf harmonic 69.69 115.12 # CORR 44 - angle_coeff @angle:ca-ne-o harmonic 71.10 113.96 # SOURCE3 3 1.1253 - angle_coeff @angle:ca-ne-p2 harmonic 83.08 118.09 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ne-s harmonic 65.75 120.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-c2 harmonic 67.85 118.53 # CORR 6 - angle_coeff @angle:ce-ne-n2 harmonic 71.16 111.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-o harmonic 72.26 112.16 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-p2 harmonic 83.85 117.02 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-s harmonic 67.15 116.28 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-n1 harmonic 71.71 120.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-n2 harmonic 73.16 113.39 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-o harmonic 74.43 114.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-p2 harmonic 84.75 119.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-s harmonic 68.28 117.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-sy harmonic 61.66 116.05 # SOURCE4 6 1.2661 - angle_coeff @angle:n2-ne-n2 harmonic 78.59 107.22 # SOURCE3 1 - angle_coeff @angle:n2-ne-ne harmonic 70.94 110.72 # SOURCE3 9 6.1488 - angle_coeff @angle:n2-ne-o harmonic 78.09 114.10 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-p2 harmonic 91.59 109.66 # SOURCE3 1 - angle_coeff @angle:n2-ne-pe harmonic 84.18 112.15 # SOURCE3 7 6.5273 - angle_coeff @angle:n2-ne-px harmonic 83.20 115.97 # SOURCE3 3 1.9854 - angle_coeff @angle:n2-ne-py harmonic 87.34 114.60 # SOURCE3 3 2.9261 - angle_coeff @angle:n2-ne-s harmonic 71.27 115.90 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sx harmonic 63.80 107.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sy harmonic 65.46 111.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ne-o harmonic 72.28 110.45 # SOURCE3 10 1.8535 - angle_coeff @angle:ne-ne-p2 harmonic 85.32 114.39 # SOURCE3 6 4.0528 - angle_coeff @angle:ne-ne-s harmonic 67.59 115.95 # SOURCE3 6 3.4604 - angle_coeff @angle:o-ne-o harmonic 76.91 124.09 # SOURCE3 2 8.7534 - angle_coeff @angle:o-ne-pe harmonic 78.32 132.32 # SOURCE3 11 23.9559 - angle_coeff @angle:o-ne-px harmonic 86.11 110.62 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-py harmonic 90.01 110.79 # SOURCE3 4 1.6818 - angle_coeff @angle:o-ne-s harmonic 71.99 117.19 # SOURCE3 2 0.0225 - angle_coeff @angle:o-ne-sx harmonic 63.79 108.92 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-sy harmonic 66.05 111.34 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-pe harmonic 104.56 116.81 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-px harmonic 100.10 128.35 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-py harmonic 105.15 123.47 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sx harmonic 80.48 112.12 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sy harmonic 81.80 115.73 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-ne-s harmonic 83.52 115.73 # SOURCE3 1 0.0000 - angle_coeff @angle:px-ne-s harmonic 78.54 131.84 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ne-s harmonic 86.30 116.18 # SOURCE3 4 3.7135 - angle_coeff @angle:s-ne-s harmonic 68.65 120.87 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sx harmonic 63.66 112.96 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sy harmonic 63.94 119.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nf-ca harmonic 60.41 150.84 # CORR 9 - angle_coeff @angle:c1-nf-ch harmonic 66.00 140.00 # SOURCE2 1 same_as_c1-ne-cg - angle_coeff @angle:c2-nf-ca harmonic 66.09 120.84 # CORR 55 - angle_coeff @angle:c2-nf-cf harmonic 67.33 118.17 # SOURCE3 3 same_as_c2-ne-ce - angle_coeff @angle:c2-nf-n2 harmonic 74.56 113.31 # SOURCE3 1 same_as_c2-ne-n2 - angle_coeff @angle:c2-nf-nf harmonic 69.17 110.86 # SOURCE3 7 same_as_c2-ne-ne - angle_coeff @angle:c2-nf-p2 harmonic 80.83 134.03 # SOURCE3 1 same_as_c2-ne-p2 - angle_coeff @angle:c2-nf-pf harmonic 79.24 120.52 # SOURCE3 8 same_as_c2-ne-pe - angle_coeff @angle:c2-nf-px harmonic 80.57 117.75 # SOURCE3 5 same_as_c2-ne-px - angle_coeff @angle:c2-nf-py harmonic 84.33 117.04 # SOURCE3 3 same_as_c2-ne-py - angle_coeff @angle:c2-nf-sx harmonic 60.95 111.98 # SOURCE3 3 same_as_c2-ne-sx - angle_coeff @angle:c2-nf-sy harmonic 61.78 118.92 # CORR 9 - angle_coeff @angle:ca-nf-ce harmonic 65.56 121.98 # CORR 15 - angle_coeff @angle:ca-nf-n2 harmonic 69.73 114.06 # CORR 11 - angle_coeff @angle:ca-nf-ne harmonic 69.69 115.12 # CORR 44 - angle_coeff @angle:ca-nf-o harmonic 71.10 113.96 # SOURCE3 3 same_as_ca-ne-o - angle_coeff @angle:ca-nf-p2 harmonic 83.08 118.09 # SOURCE3 1 same_as_ca-ne-p2 - angle_coeff @angle:ca-nf-s harmonic 65.75 120.11 # SOURCE3 1 same_as_ca-ne-s - angle_coeff @angle:c-nf-c2 harmonic 67.85 118.53 # CORR 6 - angle_coeff @angle:cf-nf-n2 harmonic 71.16 111.19 # SOURCE3 1 same_as_ce-ne-n2 - angle_coeff @angle:cf-nf-o harmonic 72.26 112.16 # SOURCE3 1 same_as_ce-ne-o - angle_coeff @angle:cf-nf-p2 harmonic 83.85 117.02 # SOURCE3 1 same_as_ce-ne-p2 - angle_coeff @angle:cf-nf-s harmonic 67.15 116.28 # SOURCE3 1 same_as_ce-ne-s - angle_coeff @angle:ch-nf-n1 harmonic 71.71 120.20 # SOURCE2 1 same_as_cg-ne-n1 - angle_coeff @angle:ch-nf-n2 harmonic 73.16 113.39 # SOURCE3 1 same_as_cg-ne-n2 - angle_coeff @angle:ch-nf-o harmonic 74.43 114.70 # SOURCE2 1 same_as_cg-ne-o - angle_coeff @angle:ch-nf-p2 harmonic 84.75 119.57 # SOURCE3 1 same_as_cg-ne-p2 - angle_coeff @angle:ch-nf-s harmonic 68.28 117.70 # SOURCE3 1 same_as_cg-ne-s - angle_coeff @angle:f-n-f harmonic 67.90 102.98 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nf-n2 harmonic 78.59 107.22 # SOURCE3 1 same_as_n2-ne-n2 - angle_coeff @angle:n2-nf-nf harmonic 70.94 110.72 # SOURCE3 9 same_as_n2-ne-ne - angle_coeff @angle:n2-nf-o harmonic 78.09 114.10 # SOURCE3 1 same_as_n2-ne-o - angle_coeff @angle:n2-nf-p2 harmonic 91.59 109.66 # SOURCE3 1 same_as_n2-ne-p2 - angle_coeff @angle:n2-nf-pf harmonic 84.18 112.15 # SOURCE3 7 same_as_n2-ne-pe - angle_coeff @angle:n2-nf-px harmonic 83.20 115.97 # SOURCE3 3 same_as_n2-ne-px - angle_coeff @angle:n2-nf-py harmonic 87.34 114.60 # SOURCE3 3 same_as_n2-ne-py - angle_coeff @angle:n2-nf-s harmonic 71.27 115.90 # SOURCE3 1 same_as_n2-ne-s - angle_coeff @angle:n2-nf-sx harmonic 63.80 107.29 # SOURCE3 1 same_as_n2-ne-sx - angle_coeff @angle:n2-nf-sy harmonic 65.46 111.21 # SOURCE3 1 same_as_n2-ne-sy - angle_coeff @angle:nf-nf-o harmonic 72.28 110.45 # SOURCE3 10 same_as_ne-ne-o - angle_coeff @angle:nf-nf-p2 harmonic 85.32 114.39 # SOURCE3 6 same_as_ne-ne-p2 - angle_coeff @angle:nf-nf-s harmonic 67.59 115.95 # SOURCE3 6 same_as_ne-ne-s - angle_coeff @angle:o-nf-o harmonic 76.91 124.09 # SOURCE3 2 same_as_o-ne-o - angle_coeff @angle:o-nf-pf harmonic 78.32 132.32 # SOURCE3 11 same_as_o-ne-pe - angle_coeff @angle:o-nf-px harmonic 86.11 110.62 # SOURCE3 1 same_as_o-ne-px - angle_coeff @angle:o-nf-py harmonic 90.01 110.79 # SOURCE3 4 same_as_o-ne-py - angle_coeff @angle:o-nf-s harmonic 71.99 117.19 # SOURCE3 2 same_as_o-ne-s - angle_coeff @angle:o-nf-sx harmonic 63.79 108.92 # SOURCE3 1 same_as_o-ne-sx - angle_coeff @angle:o-nf-sy harmonic 66.05 111.34 # SOURCE3 1 same_as_o-ne-sy - angle_coeff @angle:p2-nf-pf harmonic 104.56 116.81 # SOURCE3 1 same_as_p2-ne-pe - angle_coeff @angle:p2-nf-px harmonic 100.10 128.35 # SOURCE3 1 same_as_p2-ne-px - angle_coeff @angle:p2-nf-py harmonic 105.15 123.47 # SOURCE3 1 same_as_p2-ne-py - angle_coeff @angle:p2-nf-sx harmonic 80.48 112.12 # SOURCE3 1 same_as_p2-ne-sx - angle_coeff @angle:p2-nf-sy harmonic 81.80 115.73 # SOURCE3 1 same_as_p2-ne-sy - angle_coeff @angle:pf-nf-s harmonic 83.52 115.73 # SOURCE3 1 same_as_pe-ne-s - angle_coeff @angle:px-nf-s harmonic 78.54 131.84 # SOURCE3 1 same_as_px-ne-s - angle_coeff @angle:py-nf-s harmonic 86.30 116.18 # SOURCE3 4 same_as_py-ne-s - angle_coeff @angle:s-nf-s harmonic 68.65 120.87 # SOURCE3 1 same_as_s-ne-s - angle_coeff @angle:s-nf-sx harmonic 63.66 112.96 # SOURCE3 1 same_as_s-ne-sx - angle_coeff @angle:s-nf-sy harmonic 63.94 119.63 # SOURCE3 1 same_as_s-ne-sy - angle_coeff @angle:br-nh-br harmonic 67.09 106.27 # SOURCE3 1 - angle_coeff @angle:br-nh-ca harmonic 62.04 111.88 # SOURCE3 1 0.0000 - angle_coeff @angle:br-nh-hn harmonic 42.11 101.56 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c1 harmonic 68.33 116.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c2 harmonic 66.36 122.71 # SOURCE4 5 1.0077 - angle_coeff @angle:c1-nh-ca harmonic 66.22 122.36 # SOURCE3 3 1.2016 - angle_coeff @angle:c1-nh-hn harmonic 49.55 117.30 # SOURCE4 8 0.7120 - angle_coeff @angle:c2-nh-c2 harmonic 65.54 124.50 # SOURCE4 43 1.7515 - angle_coeff @angle:c2-nh-c3 harmonic 63.17 123.71 # SOURCE3 8 3.5348 - angle_coeff @angle:c2-nh-ca harmonic 64.59 127.34 # SOURCE4 97 2.4321 - angle_coeff @angle:c2-nh-cc harmonic 64.92 126.03 # CORR 11 - angle_coeff @angle:c2-nh-cd harmonic 64.92 126.03 # CORR 11 - angle_coeff @angle:c2-nh-cx harmonic 63.08 124.44 # SOURCE4 10 1.6817 - angle_coeff @angle:c2-nh-hn harmonic 49.62 114.89 # SOURCE4 1000 1.4571 - angle_coeff @angle:c2-nh-n2 harmonic 68.36 120.00 # SOURCE4 33 1.1823 - angle_coeff @angle:c2-nh-n3 harmonic 67.57 116.98 # SOURCE4 14 1.4183 - angle_coeff @angle:c2-nh-no harmonic 66.09 125.63 # SOURCE4 7 0.7554 - angle_coeff @angle:c2-nh-oh harmonic 69.45 112.51 # SOURCE4 12 1.1687 - angle_coeff @angle:c2-nh-os harmonic 69.27 112.93 # SOURCE4 6 0.3945 - angle_coeff @angle:c2-nh-sy harmonic 61.76 121.13 # SOURCE4 10 0.5133 - angle_coeff @angle:c3-nh-c3 harmonic 63.53 114.44 # SOURCE4 523 2.1428 - angle_coeff @angle:c3-nh-ca harmonic 64.56 117.77 # SOURCE3 8 1.7521 - angle_coeff @angle:c3-nh-cc harmonic 64.17 119.23 # CORR 163 - angle_coeff @angle:c3-nh-cd harmonic 64.17 119.23 # CORR 163 - angle_coeff @angle:c3-nh-cf harmonic 63.47 119.92 # SOURCE4 20 1.8571 - angle_coeff @angle:c3-nh-cz harmonic 63.01 125.51 # SOURCE4 12 0.5177 - angle_coeff @angle:c3-nh-hn harmonic 46.46 114.95 # SOURCE3 19 2.4787 - angle_coeff @angle:c3-nh-n2 harmonic 67.89 112.35 # SOURCE3 9 4.0058 - angle_coeff @angle:c3-nh-n harmonic 67.10 111.71 # SOURCE4 6 2.4251 - angle_coeff @angle:c3-nh-na harmonic 66.92 112.43 # SOURCE4 8 1.4219 - angle_coeff @angle:c3-nh-p2 harmonic 77.12 123.35 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-nh-sy harmonic 61.91 116.12 # SOURCE4 13 1.2830 - angle_coeff @angle:ca-nh-ca harmonic 64.34 127.46 # SOURCE3 2 0.0002 - angle_coeff @angle:ca-nh-cc harmonic 63.77 129.77 # CORR 38 - angle_coeff @angle:ca-nh-cd harmonic 63.77 129.77 # CORR 38 - angle_coeff @angle:ca-nh-cl harmonic 57.67 113.15 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-cx harmonic 63.11 123.63 # SOURCE4 36 0.5899 - angle_coeff @angle:ca-nh-f harmonic 67.90 106.09 # SOURCE3 3 1.0660 - angle_coeff @angle:ca-nh-hn harmonic 49.08 116.13 # SOURCE4 1780 1.2853 - angle_coeff @angle:ca-nh-i harmonic 55.55 117.83 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-n1 harmonic 69.37 117.13 # HF/6-31G* 1 - angle_coeff @angle:ca-nh-n2 harmonic 67.82 121.11 # SOURCE4 19 0.9700 - angle_coeff @angle:ca-nh-n3 harmonic 68.18 114.21 # SOURCE3 6 2.2412 - angle_coeff @angle:ca-nh-n4 harmonic 68.56 108.94 # SOURCE3 5 0.6562 - angle_coeff @angle:ca-nh-n harmonic 68.07 116.15 # SOURCE4 12 0.8135 - angle_coeff @angle:ca-nh-na harmonic 68.58 114.54 # SOURCE3 8 0.7807 - angle_coeff @angle:ca-nh-nh harmonic 68.49 114.87 # SOURCE3 6 2.1432 - angle_coeff @angle:ca-nh-no harmonic 69.19 113.92 # SOURCE3 4 2.9561 - angle_coeff @angle:ca-nh-o harmonic 69.64 121.92 # SOURCE3 2 3.9630 - angle_coeff @angle:ca-nh-oh harmonic 69.15 112.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-os harmonic 69.93 110.17 # SOURCE3 3 0.6448 - angle_coeff @angle:ca-nh-p2 harmonic 77.99 125.27 # SOURCE3 8 5.1798 - angle_coeff @angle:ca-nh-p3 harmonic 76.07 125.70 # SOURCE3 3 5.7796 - angle_coeff @angle:ca-nh-p4 harmonic 77.43 124.01 # SOURCE3 3 2.5810 - angle_coeff @angle:ca-nh-p5 harmonic 78.16 125.61 # SOURCE3 3 0.5287 - angle_coeff @angle:ca-nh-s4 harmonic 62.13 115.62 # SOURCE3 3 0.3434 - angle_coeff @angle:ca-nh-s6 harmonic 61.56 123.53 # SOURCE4 33 2.0385 - angle_coeff @angle:ca-nh-s harmonic 59.38 122.54 # SOURCE3 3 2.7001 - angle_coeff @angle:ca-nh-sh harmonic 61.78 121.41 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-ss harmonic 61.75 121.50 # SOURCE3 3 2.6255 - angle_coeff @angle:ca-nh-sy harmonic 60.64 125.26 # SOURCE4 41 1.7517 - angle_coeff @angle:cc-nh-cx harmonic 63.09 123.72 # CORR 58 - angle_coeff @angle:cc-nh-hn harmonic 48.86 117.16 # SOURCE3 11 2.6137 - angle_coeff @angle:cc-nh-n2 harmonic 68.23 119.66 # SOURCE4 5 1.3903 - angle_coeff @angle:cc-nh-sy harmonic 61.22 122.91 # SOURCE4 23 1.2029 - angle_coeff @angle:cd-nh-cx harmonic 63.09 123.72 # CORR 58 - angle_coeff @angle:cd-nh-hn harmonic 48.86 117.16 # SOURCE3 11 2.6137 - angle_coeff @angle:ce-nh-hn harmonic 48.38 115.62 # CORR 203 - angle_coeff @angle:ce-nh-o harmonic 66.85 129.43 # CORR 2 - angle_coeff @angle:ce-nh-sy harmonic 63.58 112.97 # SOURCE4 7 1.0636 - angle_coeff @angle:cf-nh-hn harmonic 48.38 115.62 # CORR 203 - angle_coeff @angle:cf-nh-o harmonic 66.85 129.43 # CORR 2 - angle_coeff @angle:cl-nh-cl harmonic 54.43 106.60 # SOURCE3 1 - angle_coeff @angle:cl-nh-hn harmonic 40.07 104.14 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-nh-cx harmonic 86.53 62.02 # SOURCE4 45 0.6189 - angle_coeff @angle:cx-nh-hn harmonic 45.79 118.89 # SOURCE4 8 0.1391 - angle_coeff @angle:cz-nh-hn harmonic 48.79 121.24 # SOURCE4 40 0.5682 - angle_coeff @angle:f-nh-f harmonic 66.93 101.70 # SOURCE3 1 0.0000 - angle_coeff @angle:f-nh-hn harmonic 49.80 101.23 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-hn harmonic 40.05 114.85 # SOURCE4 1108 2.0811 - angle_coeff @angle:hn-nh-i harmonic 36.55 107.57 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-n1 harmonic 52.31 110.57 # HF/6-31G* 1 - angle_coeff @angle:hn-nh-n2 harmonic 50.08 118.22 # SOURCE4 75 2.3319 - angle_coeff @angle:hn-nh-n3 harmonic 50.05 109.12 # SOURCE3 5 2.3680 - angle_coeff @angle:hn-nh-n4 harmonic 49.69 104.40 # SOURCE3 3 0.5056 - angle_coeff @angle:hn-nh-n harmonic 50.89 107.96 # SOURCE4 16 1.2025 - angle_coeff @angle:hn-nh-na harmonic 50.95 107.91 # SOURCE3 26 1.5528 - angle_coeff @angle:hn-nh-nh harmonic 50.32 110.64 # SOURCE4 8 1.3390 - angle_coeff @angle:hn-nh-no harmonic 50.99 109.93 # SOURCE4 7 0.2027 - angle_coeff @angle:hn-nh-o harmonic 52.99 116.45 # SOURCE3 2 0.6063 - angle_coeff @angle:hn-nh-oh harmonic 51.13 106.55 # SOURCE4 8 0.4590 - angle_coeff @angle:hn-nh-os harmonic 51.51 104.76 # SOURCE3 3 0.4883 - angle_coeff @angle:hn-nh-p2 harmonic 54.38 118.18 # SOURCE3 21 3.6927 - angle_coeff @angle:hn-nh-p3 harmonic 53.06 116.19 # SOURCE3 3 3.0539 - angle_coeff @angle:hn-nh-p4 harmonic 54.74 112.60 # SOURCE3 3 0.8237 - angle_coeff @angle:hn-nh-p5 harmonic 55.35 115.26 # SOURCE3 3 0.9168 - angle_coeff @angle:hn-nh-s4 harmonic 43.06 107.48 # SOURCE3 3 1.3960 - angle_coeff @angle:hn-nh-s harmonic 40.81 114.37 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-s6 harmonic 44.04 109.98 # SOURCE4 29 0.7478 - angle_coeff @angle:hn-nh-sh harmonic 43.27 112.25 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-ss harmonic 42.95 113.89 # SOURCE3 3 1.4030 - angle_coeff @angle:hn-nh-sy harmonic 43.28 111.23 # SOURCE4 62 1.1413 - angle_coeff @angle:i-nh-i harmonic 59.80 115.82 # SOURCE3 1 - angle_coeff @angle:n1-nh-n1 harmonic 75.13 106.71 # HF/6-31G* 1 - angle_coeff @angle:n2-nh-n2 harmonic 70.76 117.50 # SOURCE3 2 1.1907 - angle_coeff @angle:n2-nh-n3 harmonic 69.63 115.54 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nh-o harmonic 70.40 126.06 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-nh-n3 harmonic 69.52 110.98 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-nh-n4 harmonic 68.15 108.36 # SOURCE3 1 0.0000 - angle_coeff @angle:na-nh-na harmonic 70.14 112.01 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-hn harmonic 39.73 117.85 # SOURCE3 15 2.3694 - angle_coeff @angle:nh-nh-nh harmonic 70.07 112.23 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-i harmonic 36.08 117.24 # SOURCE3 2 0.4435 - angle_coeff @angle:hn-n-n2 harmonic 49.62 118.33 # SOURCE3 5 2.2377 - angle_coeff @angle:hn-n-n3 harmonic 48.69 117.22 # SOURCE4 37 1.3737 - angle_coeff @angle:hn-n-n4 harmonic 48.90 112.68 # SOURCE3 3 1.9746 - angle_coeff @angle:hn-n-n harmonic 50.14 113.12 # SOURCE3 7 3.2954 - angle_coeff @angle:hn-n-na harmonic 50.40 113.55 # SOURCE3 8 1.9324 - angle_coeff @angle:hn-n-nc harmonic 50.74 115.24 # SOURCE4 10 0.4966 - angle_coeff @angle:hn-n-nh harmonic 49.74 113.13 # SOURCE4 12 1.2125 - angle_coeff @angle:hn-n-no harmonic 48.71 110.11 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-o harmonic 53.83 116.32 # SOURCE3 2 0.0175 - angle_coeff @angle:n-nh-o harmonic 72.07 115.63 # SOURCE3 1 - angle_coeff @angle:hn-n-oh harmonic 50.33 110.71 # SOURCE4 46 1.1278 - angle_coeff @angle:no-nh-no harmonic 72.07 108.55 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-os harmonic 50.52 109.82 # SOURCE4 12 0.6996 - angle_coeff @angle:hn-n-p2 harmonic 52.51 118.05 # SOURCE3 7 3.0564 - angle_coeff @angle:hn-n-p3 harmonic 50.93 119.63 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n-p4 harmonic 53.00 115.71 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-p5 harmonic 54.50 113.20 # SOURCE4 6 1.0341 - angle_coeff @angle:hn-n-s4 harmonic 41.18 112.46 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-s harmonic 41.14 114.92 # SOURCE3 2 0.0260 - angle_coeff @angle:hn-n-s6 harmonic 43.06 112.18 # SOURCE4 6 0.6101 - angle_coeff @angle:hn-n-sh harmonic 42.19 114.91 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-ss harmonic 42.36 115.60 # SOURCE3 3 0.6414 - angle_coeff @angle:hn-n-sy harmonic 43.02 112.34 # SOURCE4 38 0.6039 - angle_coeff @angle:oh-nh-oh harmonic 72.15 106.27 # SOURCE3 1 - angle_coeff @angle:o-nh-o harmonic 72.24 128.06 # SOURCE3 1 - angle_coeff @angle:os-nh-os harmonic 72.41 105.27 # SOURCE3 1 - angle_coeff @angle:p2-nh-p2 harmonic 98.07 127.33 # SOURCE3 2 2.7857 - angle_coeff @angle:p3-nh-p3 harmonic 96.03 125.08 # SOURCE3 1 - angle_coeff @angle:p5-nh-p5 harmonic 104.72 112.76 # SOURCE3 1 - angle_coeff @angle:s4-nh-s4 harmonic 62.56 112.39 # SOURCE3 1 - angle_coeff @angle:s6-nh-s6 harmonic 62.35 120.27 # SOURCE3 1 - angle_coeff @angle:sh-nh-sh harmonic 62.26 119.00 # SOURCE3 1 - angle_coeff @angle:s-nh-s harmonic 59.67 118.73 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-nh-ss harmonic 62.19 119.25 # SOURCE3 1 - angle_coeff @angle:i-n-i harmonic 60.66 118.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n-n2 harmonic 70.16 116.89 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n-n3 harmonic 68.02 117.94 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n-n4 harmonic 68.42 112.69 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n-na harmonic 69.61 117.38 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-n-nc harmonic 71.04 116.41 # CORR 2 - angle_coeff @angle:nc-n-p2 harmonic 80.69 117.21 # CORR 2 - angle_coeff @angle:nc-n-pc harmonic 80.42 117.21 # CORR 2 - angle_coeff @angle:nd-n-nd harmonic 71.04 116.41 # CORR 2 - angle_coeff @angle:nd-n-p2 harmonic 80.69 117.21 # CORR 2 - angle_coeff @angle:nd-n-pd harmonic 80.42 117.21 # CORR 2 - angle_coeff @angle:nh-n-nh harmonic 69.10 115.18 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n-n harmonic 69.89 114.62 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n-no harmonic 68.52 108.66 # SOURCE3 1 0.0000 - angle_coeff @angle:br-no-o harmonic 58.48 113.19 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-no-o harmonic 71.34 116.63 # SOURCE3 6 0.0000 - angle_coeff @angle:c2-no-o harmonic 69.87 116.87 # SOURCE3 8 0.4200 - angle_coeff @angle:c3-no-o harmonic 66.96 116.56 # SOURCE3 6 0.3959 - angle_coeff @angle:ca-no-o harmonic 68.74 118.10 # SOURCE3 10 1.1524 - angle_coeff @angle:cc-no-o harmonic 70.34 117.52 # SOURCE4 198 0.6255 - angle_coeff @angle:cl-no-o harmonic 57.30 115.08 # SOURCE3 2 0.0000 - angle_coeff @angle:c-no-o harmonic 67.10 115.26 # SOURCE3 1 - angle_coeff @angle:hn-no-o harmonic 55.31 115.49 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-n-oh harmonic 72.05 107.26 # SOURCE3 1 0.0000 - angle_coeff @angle:i-no-o harmonic 54.60 116.31 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-no-o harmonic 73.78 115.00 # HF/6-31G* 1 - angle_coeff @angle:n2-no-o harmonic 65.79 115.10 # SOURCE2 2 2.4000 - angle_coeff @angle:n3-no-o harmonic 72.01 115.56 # SOURCE3 6 0.6427 - angle_coeff @angle:n4-no-o harmonic 72.87 109.00 # SOURCE3 2 0.0000 - angle_coeff @angle:na-no-o harmonic 72.24 115.49 # SOURCE3 18 0.5640 - angle_coeff @angle:nh-no-o harmonic 74.08 115.71 # SOURCE3 8 0.4811 - angle_coeff @angle:n-no-o harmonic 71.67 115.41 # SOURCE3 8 0.3748 - angle_coeff @angle:no-no-o harmonic 59.92 112.38 # SOURCE3 4 0.0000 - angle_coeff @angle:o-n-o harmonic 73.39 128.61 # SOURCE3 3 1.0626 - angle_coeff @angle:o-no-o harmonic 77.15 125.13 # SOURCE4 461 0.7605 - angle_coeff @angle:o-no-oh harmonic 74.09 114.70 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-os harmonic 73.71 114.01 # SOURCE3 8 0.9778 - angle_coeff @angle:o-no-p2 harmonic 82.07 117.38 # SOURCE3 20 0.8083 - angle_coeff @angle:o-no-p3 harmonic 77.73 116.78 # SOURCE3 6 0.4929 - angle_coeff @angle:o-no-p4 harmonic 76.69 116.64 # SOURCE3 6 0.0089 - angle_coeff @angle:o-no-p5 harmonic 78.18 116.69 # SOURCE3 8 0.4507 - angle_coeff @angle:o-no-s4 harmonic 57.15 114.49 # SOURCE3 6 0.5674 - angle_coeff @angle:o-no-s6 harmonic 57.79 114.39 # SOURCE3 6 0.8311 - angle_coeff @angle:o-no-s harmonic 64.05 119.81 # SOURCE3 4 0.0042 - angle_coeff @angle:o-no-sh harmonic 62.94 116.10 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-ss harmonic 62.27 115.58 # SOURCE3 6 0.5860 - angle_coeff @angle:os-n-os harmonic 72.28 106.53 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n-p2 harmonic 98.03 119.62 # SOURCE3 1 - angle_coeff @angle:p3-n-p3 harmonic 100.67 108.73 # SOURCE3 3 0.2591 - angle_coeff @angle:p4-n-p4 harmonic 102.85 108.55 # SOURCE3 1 - angle_coeff @angle:p5-n-p5 harmonic 108.79 99.99 # SOURCE3 1 - angle_coeff @angle:pc-n-pc harmonic 97.64 119.62 # SOURCE3 1 0.0000 - angle_coeff @angle:pd-n-pd harmonic 97.64 119.62 # SOURCE3 1 same_as_pc-n-pc - angle_coeff @angle:s4-n-s4 harmonic 61.03 113.75 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-n-s6 harmonic 61.82 119.68 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n-sh harmonic 61.53 119.03 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n-s harmonic 58.48 126.00 # SOURCE3 1 - angle_coeff @angle:ss-n-ss harmonic 62.06 118.49 # SOURCE3 1 0.0000 - angle_coeff @angle:br-oh-ho harmonic 42.15 101.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-oh-ho harmonic 50.20 108.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-oh-ho harmonic 49.91 108.98 # SOURCE3 6 2.2379 - angle_coeff @angle:c3-oh-ho harmonic 47.09 108.16 # SOURCE3 42 1.3034 - angle_coeff @angle:ca-oh-ho harmonic 48.85 109.47 # SOURCE3 7 1.0405 - angle_coeff @angle:cc-oh-ho harmonic 49.96 107.06 # CORR 117 - angle_coeff @angle:cd-oh-ho harmonic 49.96 107.06 # CORR 117 - angle_coeff @angle:ce-oh-ho harmonic 49.85 106.95 # CORR 34 - angle_coeff @angle:cf-oh-ho harmonic 49.85 106.95 # CORR 34 - angle_coeff @angle:c-oh-ho harmonic 51.19 107.37 # SOURCE3 34 1.6830 - angle_coeff @angle:cl-oh-ho harmonic 40.51 102.40 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-oh-ho harmonic 49.64 106.17 # SOURCE3 3 0.0644 - angle_coeff @angle:cy-oh-ho harmonic 47.62 107.32 # SOURCE4 5 0.4955 - angle_coeff @angle:f-oh-ho harmonic 48.47 96.80 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-ho harmonic 41.93 104.80 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-i harmonic 35.67 107.98 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-n1 harmonic 52.55 107.81 # HF/6-31G* 1 - angle_coeff @angle:ho-oh-n2 harmonic 50.57 102.74 # SOURCE3 9 2.1286 - angle_coeff @angle:ho-oh-n3 harmonic 50.61 102.33 # SOURCE3 5 1.2591 - angle_coeff @angle:ho-oh-n4 harmonic 49.44 106.63 # SOURCE3 3 0.2770 - angle_coeff @angle:ho-oh-n harmonic 50.46 101.03 # SOURCE3 6 1.4086 - angle_coeff @angle:ho-oh-na harmonic 50.24 103.71 # SOURCE3 9 1.2590 - angle_coeff @angle:ho-oh-nh harmonic 49.97 102.42 # SOURCE4 15 0.6819 - angle_coeff @angle:ho-oh-no harmonic 50.31 102.17 # SOURCE3 1 0.0000 - angle_coeff @angle:ho-oh-o harmonic 47.26 100.87 # SOURCE3 1 - angle_coeff @angle:ho-oh-oh harmonic 49.34 98.72 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-os harmonic 49.58 99.69 # SOURCE4 18 0.3384 - angle_coeff @angle:ho-oh-p2 harmonic 55.87 109.45 # SOURCE3 8 3.3491 - angle_coeff @angle:ho-oh-p3 harmonic 53.84 110.64 # SOURCE3 3 0.5191 - angle_coeff @angle:ho-oh-p4 harmonic 55.27 110.19 # SOURCE3 4 0.2372 - angle_coeff @angle:ho-oh-p5 harmonic 55.88 110.14 # SOURCE3 92 3.8033 - angle_coeff @angle:ho-oh-py harmonic 56.18 110.73 # SOURCE3 79 1.7835 - angle_coeff @angle:ho-oh-s4 harmonic 42.77 106.76 # SOURCE4 9 0.4035 - angle_coeff @angle:ho-oh-s harmonic 40.86 100.15 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-s6 harmonic 45.46 109.20 # SOURCE3 13 0.1856 - angle_coeff @angle:ho-oh-sh harmonic 42.97 106.24 # SOURCE3 2 0.0661 - angle_coeff @angle:ho-oh-ss harmonic 43.10 107.06 # SOURCE3 4 0.9967 - angle_coeff @angle:ho-oh-sy harmonic 44.20 106.41 # SOURCE4 33 0.3729 - angle_coeff @angle:br-os-br harmonic 65.08 110.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c1 harmonic 66.99 115.02 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c3 harmonic 64.47 113.39 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-c2 harmonic 65.95 113.14 # SOURCE3 6 2.1932 - angle_coeff @angle:c2-os-c3 harmonic 64.21 112.09 # SOURCE3 7 4.1809 - angle_coeff @angle:c2-os-ca harmonic 65.43 113.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-n2 harmonic 64.91 118.13 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-na harmonic 68.21 103.85 # SOURCE3 4 0.6297 - angle_coeff @angle:c2-os-os harmonic 68.35 102.77 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-p5 harmonic 77.31 126.37 # SOURCE4 7 1.7939 - angle_coeff @angle:c2-os-ss harmonic 63.08 108.13 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-c3 harmonic 62.39 112.45 # SOURCE4 1293 1.6468 - angle_coeff @angle:c3-os-ca harmonic 62.27 117.97 # SOURCE4 2495 1.4576 - angle_coeff @angle:c3-os-cc harmonic 62.50 117.33 # CORR 248 - angle_coeff @angle:c3-os-cd harmonic 62.50 117.33 # CORR 248 - angle_coeff @angle:c3-os-ce harmonic 62.79 116.05 # CORR 37 - angle_coeff @angle:c3-os-cf harmonic 62.79 116.05 # CORR 37 - angle_coeff @angle:c3-os-cl harmonic 56.20 110.50 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-os-cy harmonic 61.67 115.65 # SOURCE4 5 0.2390 - angle_coeff @angle:c3-os-i harmonic 54.88 113.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-n1 harmonic 66.31 113.50 # HF/6-31G* 1 - angle_coeff @angle:c3-os-n2 harmonic 65.92 108.12 # SOURCE3 7 0.3048 - angle_coeff @angle:c3-os-n3 harmonic 64.52 110.28 # SOURCE4 14 1.9026 - angle_coeff @angle:c3-os-n4 harmonic 64.88 110.50 # SOURCE3 3 0.5426 - angle_coeff @angle:c3-os-n harmonic 65.40 109.52 # SOURCE4 14 0.6827 - angle_coeff @angle:c3-os-na harmonic 64.54 109.91 # SOURCE3 9 1.8268 - angle_coeff @angle:c3-os-nc harmonic 64.80 112.73 # SOURCE3 2 1.0358 - angle_coeff @angle:c3-os-nd harmonic 64.80 112.73 # SOURCE3 2 same_as_c3-os-nc - angle_coeff @angle:c3-os-nh harmonic 65.22 109.69 # SOURCE4 8 0.1662 - angle_coeff @angle:c3-os-no harmonic 63.89 113.80 # SOURCE4 42 0.2726 - angle_coeff @angle:c3-os-o harmonic 65.62 103.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-oh harmonic 65.24 107.97 # SOURCE4 11 0.4333 - angle_coeff @angle:c3-os-os harmonic 65.89 105.01 # SOURCE3 7 0.6328 - angle_coeff @angle:c3-os-p2 harmonic 80.24 115.47 # SOURCE3 8 2.6374 - angle_coeff @angle:c3-os-p3 harmonic 76.51 115.97 # SOURCE3 3 0.3597 - angle_coeff @angle:c3-os-p4 harmonic 77.59 117.48 # SOURCE3 4 0.3850 - angle_coeff @angle:c3-os-p5 harmonic 78.48 118.00 # SOURCE3 31 1.2882 - angle_coeff @angle:c3-os-py harmonic 78.07 117.80 # SOURCE3 16 0.9654 - angle_coeff @angle:c3-os-s4 harmonic 61.32 111.50 # SOURCE3 6 1.4240 - angle_coeff @angle:c3-os-s6 harmonic 63.21 115.79 # SOURCE4 60 1.2588 - angle_coeff @angle:c3-os-s harmonic 59.28 109.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-sh harmonic 61.67 112.82 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-ss harmonic 60.74 113.19 # SOURCE3 3 0.2455 - angle_coeff @angle:ca-os-ca harmonic 63.31 119.95 # SOURCE4 107 1.6535 - angle_coeff @angle:ca-os-cc harmonic 67.21 106.65 # CORR 62 - angle_coeff @angle:ca-os-cd harmonic 67.21 106.65 # CORR 62 - angle_coeff @angle:ca-os-n3 harmonic 65.39 112.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-na harmonic 66.47 108.24 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-nc harmonic 66.09 113.68 # SOURCE3 2 - angle_coeff @angle:ca-os-nd harmonic 66.09 113.68 # SOURCE3 2 - angle_coeff @angle:ca-os-p5 harmonic 77.96 123.42 # SOURCE4 54 1.1358 - angle_coeff @angle:ca-os-s6 harmonic 63.95 116.97 # SOURCE4 15 0.9514 - angle_coeff @angle:c-os-c2 harmonic 64.91 118.02 # SOURCE4 7 0.3666 - angle_coeff @angle:c-os-c3 harmonic 63.63 115.14 # SOURCE3 17 1.8967 - angle_coeff @angle:c-os-c harmonic 64.54 120.64 # SOURCE4 7 1.5114 - angle_coeff @angle:c-os-ca harmonic 63.75 120.87 # SOURCE4 257 1.7209 - angle_coeff @angle:c-os-cc harmonic 64.15 119.62 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-cc harmonic 67.27 106.69 # CORR 252 - angle_coeff @angle:cc-os-cd harmonic 63.80 118.62 # SOURCE4 14 1.9764 - angle_coeff @angle:c-os-cd harmonic 64.15 119.62 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-na harmonic 65.51 111.66 # SOURCE3 28 4.1343 - angle_coeff @angle:cc-os-nc harmonic 68.12 107.23 # SOURCE3 6 2.7507 - angle_coeff @angle:cc-os-os harmonic 66.27 108.47 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-os-ss harmonic 59.85 119.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-cy harmonic 71.75 91.10 # SOURCE3 2 0.0155 - angle_coeff @angle:cd-os-cd harmonic 67.27 106.69 # CORR 252 - angle_coeff @angle:cd-os-na harmonic 65.51 111.66 # SOURCE3 28 4.1343 - angle_coeff @angle:cd-os-nd harmonic 68.12 107.23 # SOURCE3 6 2.7507 - angle_coeff @angle:cd-os-os harmonic 66.27 108.47 # SOURCE3 2 same_as_cc-os-os - angle_coeff @angle:cd-os-ss harmonic 59.85 119.59 # SOURCE3 1 same_as_cc-os-ss - angle_coeff @angle:cl-os-cl harmonic 52.29 110.76 # SOURCE3 2 0.0000 - angle_coeff @angle:c-os-n2 harmonic 66.95 112.08 # SOURCE4 6 0.1154 - angle_coeff @angle:c-os-n harmonic 66.83 112.10 # SOURCE4 6 0.6163 - angle_coeff @angle:c-os-oh harmonic 66.50 110.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-os harmonic 66.25 110.28 # SOURCE4 10 1.3612 - angle_coeff @angle:c-os-p5 harmonic 78.89 122.10 # SOURCE4 5 0.5870 - angle_coeff @angle:c-os-sy harmonic 61.85 113.49 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-cx harmonic 85.27 61.82 # SOURCE4 107 0.1793 - angle_coeff @angle:cx-os-n harmonic 88.98 59.99 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-os harmonic 90.38 56.52 # SOURCE3 2 0.0000 - angle_coeff @angle:cy-os-cy harmonic 68.81 93.40 # SOURCE2 2 1.4000 - angle_coeff @angle:f-os-f harmonic 63.94 103.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-os-os harmonic 63.94 109.50 # SOURCE2 1 0.0000 - angle_coeff @angle:i-os-i harmonic 58.06 115.67 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-os-n1 harmonic 70.28 117.79 # HF/6-31G* 1 - angle_coeff @angle:n2-os-n2 harmonic 68.76 106.83 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-os-s6 harmonic 66.63 111.30 # SOURCE4 7 0.5651 - angle_coeff @angle:n3-os-n3 harmonic 67.76 104.88 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-os-n4 harmonic 65.66 114.68 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-na harmonic 66.10 109.59 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-ss harmonic 64.75 104.34 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-os-nc harmonic 68.17 110.40 # SOURCE2 1 0.0000 - angle_coeff @angle:nc-os-ss harmonic 63.38 110.97 # SOURCE3 1 0.0000 - angle_coeff @angle:nd-os-nd harmonic 68.17 110.40 # SOURCE2 1 same_as_nc-os-nc - angle_coeff @angle:nd-os-ss harmonic 63.38 110.97 # SOURCE3 1 same_as_nc-os-ss - angle_coeff @angle:nh-os-nh harmonic 67.81 108.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-n harmonic 68.08 108.31 # SOURCE3 1 0.0000 - angle_coeff @angle:no-os-no harmonic 66.40 111.86 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-s6 harmonic 65.87 113.62 # SOURCE4 5 0.0928 - angle_coeff @angle:o-os-o harmonic 62.76 114.68 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p2 harmonic 103.59 120.02 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p5 harmonic 108.26 107.86 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-p3 harmonic 96.17 121.22 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-py harmonic 105.11 105.58 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-os-p5 harmonic 99.18 126.25 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-os-s4 harmonic 62.09 111.63 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-os-s6 harmonic 64.77 119.07 # SOURCE3 2 0.4318 - angle_coeff @angle:sh-os-sh harmonic 61.15 118.95 # SOURCE3 1 0.0000 - angle_coeff @angle:s-os-s harmonic 56.98 118.08 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-os-ss harmonic 60.82 115.64 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-br harmonic 40.68 108.60 # SOURCE3 1 - angle_coeff @angle:br-p2-c2 harmonic 39.43 102.32 # SOURCE3 2 0.0146 - angle_coeff @angle:br-p2-n2 harmonic 40.42 103.33 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-o harmonic 39.43 110.87 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-p2 harmonic 50.16 115.46 # SOURCE3 4 7.8622 - angle_coeff @angle:br-p2-s harmonic 40.59 110.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p2-c1 harmonic 39.20 99.04 # SOURCE3 1 - angle_coeff @angle:c1-p2-c2 harmonic 39.82 101.29 # SOURCE3 1 - angle_coeff @angle:c1-p2-n2 harmonic 41.36 101.79 # SOURCE3 1 - angle_coeff @angle:c1-p2-o harmonic 41.32 107.62 # SOURCE3 1 - angle_coeff @angle:c1-p2-p2 harmonic 53.31 99.54 # SOURCE3 1 - angle_coeff @angle:c1-p2-s harmonic 41.00 105.90 # SOURCE3 1 - angle_coeff @angle:c2-p2-c2 harmonic 40.45 104.50 # SOURCE3 1 - angle_coeff @angle:c2-p2-c3 harmonic 38.60 101.90 # SOURCE3 4 0.1132 - angle_coeff @angle:c2-p2-ca harmonic 38.79 101.95 # SOURCE3 1 - angle_coeff @angle:c2-p2-cl harmonic 35.61 102.72 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p2-f harmonic 41.60 103.47 # SOURCE3 2 0.0136 - angle_coeff @angle:c2-p2-hp harmonic 30.13 97.19 # SOURCE3 3 0.0216 - angle_coeff @angle:c2-p2-i harmonic 33.85 101.94 # SOURCE3 2 0.0368 - angle_coeff @angle:c2-p2-n2 harmonic 43.20 99.88 # SOURCE3 1 - angle_coeff @angle:c2-p2-n3 harmonic 41.99 101.80 # SOURCE3 1 - angle_coeff @angle:c2-p2-n4 harmonic 39.07 98.26 # SOURCE3 6 0.1522 - angle_coeff @angle:c2-p2-n harmonic 40.89 103.28 # SOURCE3 4 3.3113 - angle_coeff @angle:c2-p2-na harmonic 40.54 103.99 # SOURCE3 8 1.6834 - angle_coeff @angle:c2-p2-nh harmonic 41.20 105.17 # SOURCE3 8 0.8263 - angle_coeff @angle:c2-p2-no harmonic 41.91 97.97 # SOURCE3 3 0.4175 - angle_coeff @angle:c2-p2-o harmonic 41.51 115.16 # SOURCE3 1 - angle_coeff @angle:c2-p2-oh harmonic 42.50 102.89 # SOURCE3 3 0.8191 - angle_coeff @angle:c2-p2-os harmonic 43.35 102.12 # SOURCE3 4 0.8783 - angle_coeff @angle:c2-p2-p2 harmonic 54.72 99.56 # SOURCE3 1 - angle_coeff @angle:c2-p2-p3 harmonic 48.11 99.27 # SOURCE3 4 1.1590 - angle_coeff @angle:c2-p2-p4 harmonic 48.19 96.94 # SOURCE3 1 - angle_coeff @angle:c2-p2-p5 harmonic 48.01 97.61 # SOURCE3 1 - angle_coeff @angle:c2-p2-s4 harmonic 38.27 95.15 # SOURCE3 1 - angle_coeff @angle:c2-p2-s6 harmonic 38.35 95.51 # SOURCE3 1 - angle_coeff @angle:c2-p2-s harmonic 42.19 105.53 # SOURCE3 1 - angle_coeff @angle:c2-p2-sh harmonic 40.19 101.49 # SOURCE3 3 0.0057 - angle_coeff @angle:c2-p2-ss harmonic 40.19 101.81 # SOURCE3 4 0.5883 - angle_coeff @angle:c3-p2-c3 harmonic 37.36 99.30 # SOURCE3 1 - angle_coeff @angle:c3-p2-n2 harmonic 40.30 100.82 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-o harmonic 40.10 106.72 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-os harmonic 40.68 101.34 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-p2 harmonic 51.78 100.48 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-s harmonic 40.04 105.68 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p2-ca harmonic 37.59 99.70 # SOURCE3 1 - angle_coeff @angle:ca-p2-n2 harmonic 40.53 100.82 # SOURCE3 1 - angle_coeff @angle:ca-p2-n harmonic 41.68 89.97 # SOURCE3 1 - angle_coeff @angle:ca-p2-na harmonic 41.69 89.21 # SOURCE3 1 - angle_coeff @angle:ca-p2-o harmonic 40.31 106.88 # SOURCE3 1 - angle_coeff @angle:ca-p2-s harmonic 39.79 107.93 # SOURCE3 1 - angle_coeff @angle:c-p2-c2 harmonic 38.89 97.30 # SOURCE3 1 - angle_coeff @angle:c-p2-c harmonic 38.29 90.10 # SOURCE3 1 - angle_coeff @angle:ce-p2-o harmonic 40.63 107.44 # SOURCE3 1 - angle_coeff @angle:ce-p2-s harmonic 40.55 105.54 # SOURCE3 1 - angle_coeff @angle:cf-p2-o harmonic 40.63 107.44 # SOURCE3 1 same_as_ce-p2-o - angle_coeff @angle:cf-p2-s harmonic 40.55 105.54 # SOURCE3 1 same_as_ce-p2-s - angle_coeff @angle:cl-p2-cl harmonic 32.00 108.70 # SOURCE3 1 - angle_coeff @angle:cl-p2-n2 harmonic 36.67 103.38 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-o harmonic 36.00 110.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-p2 harmonic 47.78 103.11 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-s harmonic 36.62 110.11 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-f harmonic 42.20 107.10 # SOURCE3 1 - angle_coeff @angle:f-p2-n2 harmonic 43.59 103.57 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-o harmonic 43.81 110.61 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-p2 harmonic 54.54 103.48 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-s harmonic 41.15 114.71 # SOURCE3 2 5.2794 - angle_coeff @angle:hp-p2-hp harmonic 22.84 98.76 # SOURCE3 1 - angle_coeff @angle:hp-p2-n1 harmonic 31.08 95.18 # SOURCE3 2 1.5708 - angle_coeff @angle:hp-p2-n2 harmonic 32.08 95.54 # SOURCE3 19 4.7352 - angle_coeff @angle:hp-p2-ne harmonic 31.94 100.10 # SOURCE3 14 6.1290 - angle_coeff @angle:hp-p2-nf harmonic 31.94 100.10 # SOURCE3 14 same_as_hp-p2-ne - angle_coeff @angle:hp-p2-o harmonic 32.04 105.58 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p2 harmonic 38.16 101.88 # SOURCE3 27 12.9535 - angle_coeff @angle:hp-p2-p4 harmonic 32.69 94.51 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p5 harmonic 33.66 89.07 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-pe harmonic 37.56 97.25 # SOURCE3 16 8.8916 - angle_coeff @angle:hp-p2-pf harmonic 37.56 97.25 # SOURCE3 16 same_as_hp-p2-pe - angle_coeff @angle:hp-p2-s4 harmonic 26.33 89.99 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s harmonic 30.26 102.52 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s6 harmonic 26.74 88.13 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-i harmonic 35.75 104.16 # SOURCE3 1 - angle_coeff @angle:i-p2-n2 harmonic 34.63 101.77 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-o harmonic 33.34 109.51 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-p2 harmonic 46.22 102.63 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-s harmonic 35.18 110.60 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p2-n1 harmonic 46.52 86.22 # HF/6-31G* 1 - angle_coeff @angle:n2-p2-n2 harmonic 45.62 98.00 # SOURCE3 1 - angle_coeff @angle:n2-p2-n3 harmonic 44.14 100.42 # SOURCE3 1 - angle_coeff @angle:n2-p2-n4 harmonic 41.53 93.42 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-na harmonic 42.63 102.03 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-nh harmonic 43.69 101.87 # SOURCE3 2 0.8491 - angle_coeff @angle:n2-p2-no harmonic 43.64 98.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-o harmonic 43.53 115.34 # SOURCE3 1 - angle_coeff @angle:n2-p2-oh harmonic 43.02 109.72 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-os harmonic 45.35 102.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p3 harmonic 49.55 99.51 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p4 harmonic 48.48 101.73 # SOURCE3 1 - angle_coeff @angle:n2-p2-p5 harmonic 50.50 93.68 # SOURCE3 1 - angle_coeff @angle:n2-p2-s4 harmonic 38.89 97.83 # SOURCE3 1 - angle_coeff @angle:n2-p2-s6 harmonic 38.99 98.14 # SOURCE3 1 - angle_coeff @angle:n2-p2-s harmonic 42.45 112.94 # SOURCE3 1 - angle_coeff @angle:n2-p2-sh harmonic 41.75 100.82 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-ss harmonic 41.64 101.76 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p2-n3 harmonic 42.10 106.30 # SOURCE3 1 - angle_coeff @angle:n3-p2-o harmonic 44.16 106.83 # SOURCE3 1 - angle_coeff @angle:n3-p2-p2 harmonic 55.78 100.58 # SOURCE3 1 - angle_coeff @angle:n3-p2-s harmonic 43.18 105.75 # SOURCE3 1 - angle_coeff @angle:n4-p2-n4 harmonic 39.61 88.80 # SOURCE3 1 - angle_coeff @angle:n4-p2-o harmonic 40.67 101.36 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-p2 harmonic 52.72 96.53 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-s harmonic 40.06 104.98 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-na harmonic 40.23 106.10 # SOURCE3 1 - angle_coeff @angle:na-p2-o harmonic 42.71 107.46 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-s harmonic 41.81 108.15 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-p2-o harmonic 45.72 107.71 # SOURCE3 1 - angle_coeff @angle:ne-p2-s harmonic 44.34 105.50 # SOURCE3 1 - angle_coeff @angle:nf-p2-o harmonic 45.72 107.71 # SOURCE3 1 same_as_ne-p2-o - angle_coeff @angle:nf-p2-s harmonic 44.34 105.50 # SOURCE3 1 same_as_ne-p2-s - angle_coeff @angle:nh-p2-nh harmonic 42.33 104.00 # SOURCE3 1 - angle_coeff @angle:nh-p2-o harmonic 43.75 108.11 # SOURCE3 2 0.6773 - angle_coeff @angle:nh-p2-p2 harmonic 53.77 107.73 # SOURCE3 3 3.1678 - angle_coeff @angle:nh-p2-s harmonic 42.31 109.62 # SOURCE3 2 1.7725 - angle_coeff @angle:n-p2-n2 harmonic 43.55 98.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-o harmonic 43.46 105.08 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-no harmonic 42.08 98.20 # SOURCE3 1 - angle_coeff @angle:no-p2-o harmonic 43.42 104.87 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-p2 harmonic 52.75 108.57 # SOURCE3 3 8.2121 - angle_coeff @angle:no-p2-s harmonic 41.76 109.06 # SOURCE3 2 5.4074 - angle_coeff @angle:n-p2-p2 harmonic 54.46 102.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-s harmonic 41.20 112.34 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p2-oh harmonic 44.96 100.10 # SOURCE3 1 - angle_coeff @angle:oh-p2-p2 harmonic 54.71 107.82 # SOURCE3 2 2.6708 - angle_coeff @angle:oh-p2-s harmonic 43.05 109.75 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-o harmonic 44.39 119.96 # SOURCE3 1 - angle_coeff @angle:o-p2-oh harmonic 44.33 110.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-os harmonic 45.59 108.81 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p2 harmonic 54.57 114.23 # SOURCE3 1 - angle_coeff @angle:o-p2-p3 harmonic 48.45 106.69 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p4 harmonic 48.42 104.37 # SOURCE3 1 - angle_coeff @angle:o-p2-p5 harmonic 48.37 104.49 # SOURCE3 1 - angle_coeff @angle:o-p2-pe harmonic 46.73 145.96 # SOURCE3 1 - angle_coeff @angle:o-p2-pf harmonic 46.73 145.96 # SOURCE3 1 same_as_o-p2-pe - angle_coeff @angle:o-p2-s4 harmonic 37.68 106.59 # SOURCE3 1 - angle_coeff @angle:o-p2-s6 harmonic 38.12 105.04 # SOURCE3 1 - angle_coeff @angle:o-p2-s harmonic 42.77 117.42 # SOURCE3 1 - angle_coeff @angle:o-p2-sh harmonic 40.81 109.60 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-os harmonic 47.01 98.30 # SOURCE3 1 - angle_coeff @angle:os-p2-p2 harmonic 57.14 101.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-ss harmonic 40.89 109.60 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-s harmonic 43.89 108.47 # SOURCE3 3 1.7065 - angle_coeff @angle:p2-p2-n2 harmonic 57.57 97.40 # SOURCE3 1 - angle_coeff @angle:p2-p2-p3 harmonic 64.09 101.73 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p2-p4 harmonic 63.42 101.98 # SOURCE3 1 - angle_coeff @angle:p2-p2-p5 harmonic 64.24 99.33 # SOURCE3 1 - angle_coeff @angle:p2-p2-s4 harmonic 51.53 95.73 # SOURCE3 1 - angle_coeff @angle:p2-p2-s6 harmonic 51.64 95.95 # SOURCE3 1 - angle_coeff @angle:p2-p2-s harmonic 54.52 111.28 # SOURCE3 1 - angle_coeff @angle:p2-p2-sh harmonic 50.78 113.94 # SOURCE3 3 8.5009 - angle_coeff @angle:p3-p2-p3 harmonic 59.88 101.00 # SOURCE3 1 - angle_coeff @angle:p3-p2-s harmonic 48.09 113.28 # SOURCE3 2 6.7035 - angle_coeff @angle:p4-p2-s harmonic 49.75 103.89 # SOURCE3 1 - angle_coeff @angle:p5-p2-p5 harmonic 62.82 89.40 # SOURCE3 1 - angle_coeff @angle:p5-p2-s harmonic 50.38 101.21 # SOURCE3 1 - angle_coeff @angle:pe-p2-s harmonic 54.45 106.35 # SOURCE3 1 - angle_coeff @angle:pf-p2-s harmonic 54.45 106.35 # SOURCE3 1 same_as_pe-p2-s - angle_coeff @angle:s4-p2-s4 harmonic 39.97 85.30 # SOURCE3 1 - angle_coeff @angle:s6-p2-s6 harmonic 37.42 98.20 # SOURCE3 1 - angle_coeff @angle:sh-p2-sh harmonic 41.33 98.50 # SOURCE3 1 - angle_coeff @angle:s-p2-s harmonic 44.19 106.60 # SOURCE3 1 - angle_coeff @angle:s-p2-s4 harmonic 38.90 105.29 # SOURCE3 1 - angle_coeff @angle:s-p2-s6 harmonic 38.73 106.93 # SOURCE3 1 - angle_coeff @angle:s-p2-sh harmonic 40.82 110.73 # SOURCE3 2 0.0232 - angle_coeff @angle:s-p2-ss harmonic 40.27 114.14 # SOURCE3 4 5.9223 - angle_coeff @angle:ss-p2-ss harmonic 41.56 97.90 # SOURCE3 1 - angle_coeff @angle:br-p3-br harmonic 41.27 103.54 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p3-hp harmonic 26.94 96.36 # SOURCE3 4 0.6701 - angle_coeff @angle:c1-p3-c1 harmonic 38.48 100.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p3-f harmonic 40.73 96.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-p3-hp harmonic 28.14 97.67 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p3-c2 harmonic 37.32 101.77 # SOURCE3 3 0.0000 - angle_coeff @angle:c2-p3-hp harmonic 27.57 97.85 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-p3-c3 harmonic 37.51 99.66 # SOURCE3 40 0.9854 - angle_coeff @angle:c3-p3-ca harmonic 37.29 101.94 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-cl harmonic 35.74 99.89 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p3-f harmonic 39.74 97.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-p3-hp harmonic 27.47 97.66 # SOURCE3 9 0.4096 - angle_coeff @angle:c3-p3-n2 harmonic 39.87 96.55 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-n3 harmonic 39.28 101.18 # SOURCE3 10 2.2338 - angle_coeff @angle:c3-p3-n4 harmonic 38.58 96.94 # SOURCE3 6 0.4815 - angle_coeff @angle:c3-p3-n harmonic 38.78 101.77 # SOURCE3 12 2.4449 - angle_coeff @angle:c3-p3-na harmonic 39.16 100.17 # SOURCE3 4 0.0554 - angle_coeff @angle:c3-p3-nh harmonic 38.65 104.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-no harmonic 38.96 96.98 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-o harmonic 39.33 111.67 # SOURCE3 28 5.3387 - angle_coeff @angle:c3-p3-oh harmonic 40.60 98.21 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-os harmonic 40.25 99.53 # SOURCE3 3 1.7678 - angle_coeff @angle:c3-p3-p3 harmonic 45.77 100.31 # SOURCE3 18 2.1836 - angle_coeff @angle:c3-p3-p5 harmonic 45.65 100.90 # SOURCE3 10 2.7070 - angle_coeff @angle:c3-p3-s4 harmonic 37.94 98.88 # SOURCE3 8 6.2235 - angle_coeff @angle:c3-p3-s6 harmonic 37.62 101.18 # SOURCE3 12 6.4536 - angle_coeff @angle:c3-p3-sh harmonic 37.43 98.71 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-ss harmonic 37.44 99.37 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-p3-ca harmonic 37.89 99.86 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p3-hp harmonic 27.74 97.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p3-c3 harmonic 37.60 97.06 # SOURCE3 3 1.1490 - angle_coeff @angle:c-p3-c harmonic 36.51 100.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c-p3-hp harmonic 27.15 96.55 # SOURCE3 6 0.5223 - angle_coeff @angle:cl-p3-cl harmonic 33.91 102.82 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p3-f harmonic 37.03 99.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p3-hp harmonic 25.67 96.30 # SOURCE3 3 0.6203 - angle_coeff @angle:c-p3-os harmonic 43.95 81.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-p3-hp harmonic 27.54 95.20 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-f harmonic 43.08 97.40 # SOURCE2 8 1.6636 - angle_coeff @angle:f-p3-hp harmonic 30.56 96.41 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p3-n3 harmonic 41.86 100.60 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-os harmonic 42.42 102.20 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-p3 harmonic 47.13 97.20 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p3-hp harmonic 22.02 95.52 # SOURCE3 44 2.4200 - angle_coeff @angle:hp-p3-i harmonic 23.42 96.19 # SOURCE3 4 0.6454 - angle_coeff @angle:hp-p3-n1 harmonic 31.27 92.98 # HF/6-31G* 1 - angle_coeff @angle:hp-p3-n2 harmonic 29.07 98.28 # SOURCE3 10 1.8860 - angle_coeff @angle:hp-p3-n3 harmonic 30.10 94.46 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n4 harmonic 28.34 93.21 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n harmonic 29.47 95.15 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-na harmonic 29.25 97.27 # SOURCE3 12 0.9318 - angle_coeff @angle:hp-p3-nh harmonic 30.16 94.10 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-no harmonic 28.83 93.06 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-o harmonic 32.01 101.02 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-oh harmonic 30.73 95.95 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-os harmonic 30.39 97.35 # SOURCE3 6 2.8326 - angle_coeff @angle:hp-p3-p2 harmonic 32.41 99.11 # SOURCE3 16 4.3022 - angle_coeff @angle:hp-p3-p3 harmonic 32.07 95.52 # SOURCE3 4 0.0844 - angle_coeff @angle:hp-p3-p4 harmonic 31.97 95.95 # SOURCE3 6 0.0489 - angle_coeff @angle:hp-p3-p5 harmonic 32.08 95.54 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s4 harmonic 26.89 95.49 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s6 harmonic 27.38 92.95 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-sh harmonic 26.51 94.21 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-ss harmonic 26.59 94.61 # SOURCE3 2 0.0000 - angle_coeff @angle:i-p3-i harmonic 36.63 105.25 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p3-n1 harmonic 45.91 90.44 # HF/6-31G* 1 - angle_coeff @angle:n2-p3-n2 harmonic 40.40 103.46 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-n3 harmonic 39.27 113.80 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-o harmonic 43.04 107.10 # SOURCE3 4 0.0000 - angle_coeff @angle:n3-p3-oh harmonic 43.13 98.36 # SOURCE3 1 - angle_coeff @angle:n4-p3-n4 harmonic 38.45 100.53 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p3-na harmonic 39.91 106.22 # SOURCE3 1 - angle_coeff @angle:nh-p3-nh harmonic 40.11 109.11 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p3-n harmonic 40.04 104.58 # SOURCE3 1 - angle_coeff @angle:n-p3-o harmonic 42.80 104.99 # SOURCE3 4 0.0000 - angle_coeff @angle:no-p3-no harmonic 39.64 98.33 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p3-oh harmonic 42.77 104.48 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p3-o harmonic 43.78 122.18 # SOURCE3 2 7.8556 - angle_coeff @angle:o-p3-p3 harmonic 45.09 116.74 # SOURCE3 14 0.7525 - angle_coeff @angle:o-p3-p5 harmonic 46.98 107.62 # SOURCE3 4 0.0000 - angle_coeff @angle:o-p3-s4 harmonic 38.63 110.70 # SOURCE3 4 0.7259 - angle_coeff @angle:o-p3-s6 harmonic 39.52 106.66 # SOURCE3 6 3.4017 - angle_coeff @angle:os-p3-os harmonic 42.11 106.65 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p3-p2 harmonic 59.12 103.58 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-p3-p3 harmonic 57.00 105.31 # SOURCE3 4 3.5864 - angle_coeff @angle:p4-p3-p4 harmonic 58.70 99.09 # SOURCE3 1 - angle_coeff @angle:p5-p3-p5 harmonic 58.78 99.10 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-p3-s4 harmonic 39.08 98.26 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-p3-s6 harmonic 39.36 97.78 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p3-sh harmonic 36.56 107.58 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p3-s harmonic 34.08 131.32 # SOURCE3 1 - angle_coeff @angle:ss-p3-ss harmonic 36.47 109.24 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p4-br harmonic 41.07 110.41 # SOURCE3 1 - angle_coeff @angle:br-p4-o harmonic 37.80 124.80 # SOURCE3 1 - angle_coeff @angle:c2-p4-c2 harmonic 37.13 104.21 # SOURCE3 1 - angle_coeff @angle:c2-p4-hp harmonic 27.68 99.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p4-o harmonic 39.43 113.59 # SOURCE3 1 - angle_coeff @angle:c3-p4-c3 harmonic 37.20 102.55 # SOURCE3 4 0.0192 - angle_coeff @angle:c3-p4-n2 harmonic 39.09 103.17 # SOURCE3 1 - angle_coeff @angle:c3-p4-n3 harmonic 39.50 102.37 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n4 harmonic 37.54 99.57 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n harmonic 38.98 103.26 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-na harmonic 37.92 117.67 # SOURCE3 5 19.0404 - angle_coeff @angle:c3-p4-nh harmonic 39.33 102.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-no harmonic 38.24 99.80 # SOURCE3 3 0.2151 - angle_coeff @angle:c3-p4-o harmonic 38.77 116.44 # SOURCE3 25 2.6494 - angle_coeff @angle:c3-p4-oh harmonic 41.01 98.56 # SOURCE3 2 0.4558 - angle_coeff @angle:c3-p4-os harmonic 41.17 98.01 # SOURCE3 2 0.0931 - angle_coeff @angle:c3-p4-p2 harmonic 44.43 109.27 # SOURCE3 1 - angle_coeff @angle:c3-p4-p3 harmonic 45.09 103.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-p4 harmonic 48.14 102.12 # SOURCE3 1 - angle_coeff @angle:c3-p4-p5 harmonic 44.64 104.15 # SOURCE3 1 - angle_coeff @angle:c3-p4-sh harmonic 37.43 100.17 # SOURCE3 2 0.0815 - angle_coeff @angle:c3-p4-ss harmonic 37.38 101.19 # SOURCE3 1 - angle_coeff @angle:ca-p4-ca harmonic 36.83 107.77 # SOURCE3 1 - angle_coeff @angle:ca-p4-o harmonic 40.03 111.64 # SOURCE3 1 - angle_coeff @angle:cl-p4-cl harmonic 33.80 103.51 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p4-o harmonic 36.03 116.53 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p4-hp harmonic 22.57 99.21 # SOURCE3 4 6.4572 - angle_coeff @angle:hp-p4-n1 harmonic 30.24 99.91 # HF/6-31G* 1 - angle_coeff @angle:hp-p4-o harmonic 31.44 109.35 # SOURCE3 6 10.8284 - angle_coeff @angle:hp-p4-p3 harmonic 31.40 98.96 # SOURCE3 4 0.0000 - angle_coeff @angle:hp-p4-s harmonic 24.32 110.24 # SOURCE3 4 4.1081 - angle_coeff @angle:i-p4-i harmonic 38.53 113.22 # SOURCE3 2 6.7916 - angle_coeff @angle:i-p4-o harmonic 37.71 110.22 # SOURCE3 4 9.7726 - angle_coeff @angle:n1-p4-n1 harmonic 43.01 100.61 # HF/6-31G* 1 - angle_coeff @angle:n1-p4-o harmonic 42.53 114.59 # HF/6-31G* 1 - angle_coeff @angle:n2-p4-n2 harmonic 41.52 102.54 # SOURCE3 1 - angle_coeff @angle:n2-p4-o harmonic 40.81 120.28 # SOURCE3 1 - angle_coeff @angle:n3-p4-o harmonic 42.50 113.27 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p4-o harmonic 39.56 107.61 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p4-o harmonic 45.17 110.60 # SOURCE3 5 1.3133 - angle_coeff @angle:nh-p4-nh harmonic 43.52 95.30 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p4-o harmonic 41.87 115.86 # SOURCE3 3 3.2712 - angle_coeff @angle:n-p4-o harmonic 41.05 117.99 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p4-o harmonic 39.42 114.69 # SOURCE3 3 0.1070 - angle_coeff @angle:oh-p4-oh harmonic 45.67 95.71 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-o harmonic 45.06 117.22 # SOURCE3 6 2.7792 - angle_coeff @angle:o-p4-oh harmonic 42.88 117.39 # SOURCE3 4 1.0083 - angle_coeff @angle:o-p4-os harmonic 43.10 116.67 # SOURCE3 4 0.6923 - angle_coeff @angle:o-p4-p2 harmonic 44.91 121.35 # SOURCE3 1 - angle_coeff @angle:o-p4-p3 harmonic 45.60 114.00 # SOURCE3 3 0.6663 - angle_coeff @angle:o-p4-p4 harmonic 48.81 116.43 # SOURCE3 1 - angle_coeff @angle:o-p4-p5 harmonic 46.05 109.76 # SOURCE3 1 - angle_coeff @angle:o-p4-s4 harmonic 35.77 112.19 # SOURCE3 1 - angle_coeff @angle:o-p4-s6 harmonic 35.22 113.89 # SOURCE3 1 - angle_coeff @angle:o-p4-s harmonic 37.34 112.78 # SOURCE3 2 0.0000 - angle_coeff @angle:o-p4-sh harmonic 36.99 118.09 # SOURCE3 1 - angle_coeff @angle:os-p4-os harmonic 44.74 100.34 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-ss harmonic 37.47 116.14 # SOURCE3 4 1.0636 - angle_coeff @angle:p2-p4-p2 harmonic 56.48 110.71 # SOURCE3 1 - angle_coeff @angle:p3-p4-p3 harmonic 54.50 114.98 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-p4-p4 harmonic 61.44 107.38 # SOURCE3 1 - angle_coeff @angle:p5-p4-p5 harmonic 55.76 107.78 # SOURCE3 1 - angle_coeff @angle:s4-p4-s4 harmonic 36.61 96.24 # SOURCE3 1 - angle_coeff @angle:s6-p4-s6 harmonic 35.22 102.36 # SOURCE3 1 - angle_coeff @angle:sh-p4-sh harmonic 38.45 98.81 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p4-s harmonic 36.54 106.30 # SOURCE3 2 25.0119 - angle_coeff @angle:ss-p4-ss harmonic 37.60 104.41 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-br harmonic 41.96 103.38 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-o harmonic 39.04 114.65 # SOURCE3 3 1.0910 - angle_coeff @angle:br-p5-oh harmonic 40.90 102.92 # SOURCE3 4 0.5468 - angle_coeff @angle:c1-p5-c1 harmonic 38.83 102.89 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p5-o harmonic 40.32 115.77 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-p5-oh harmonic 41.43 102.79 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p5-c2 harmonic 35.85 106.56 # SOURCE3 1 - angle_coeff @angle:c2-p5-o harmonic 39.62 109.24 # SOURCE4 7 2.2628 - angle_coeff @angle:c2-p5-oh harmonic 40.04 101.69 # SOURCE3 1 - angle_coeff @angle:c2-p5-os harmonic 39.90 103.34 # SOURCE3 1 - angle_coeff @angle:c3-p5-c3 harmonic 36.95 106.23 # SOURCE3 14 2.6389 - angle_coeff @angle:c3-p5-hp harmonic 27.05 103.62 # SOURCE4 7 1.1616 - angle_coeff @angle:c3-p5-n3 harmonic 40.01 102.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p5-o harmonic 39.91 112.50 # SOURCE3 23 4.4203 - angle_coeff @angle:c3-p5-oh harmonic 40.83 101.56 # SOURCE3 17 2.1803 - angle_coeff @angle:c3-p5-os harmonic 41.20 100.77 # SOURCE4 51 2.0928 - angle_coeff @angle:c3-p5-p4 harmonic 44.32 106.27 # SOURCE3 1 - angle_coeff @angle:c3-p5-s harmonic 37.51 113.40 # SOURCE3 4 2.0067 - angle_coeff @angle:c3-p5-ss harmonic 36.91 103.76 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p5-ca harmonic 37.10 107.53 # SOURCE3 1 - angle_coeff @angle:ca-p5-o harmonic 39.95 113.98 # SOURCE3 1 - angle_coeff @angle:ca-p5-oh harmonic 41.04 101.77 # SOURCE3 1 - angle_coeff @angle:ca-p5-os harmonic 40.86 103.75 # SOURCE3 1 - angle_coeff @angle:c-p5-c harmonic 35.96 104.16 # SOURCE3 1 - angle_coeff @angle:cl-p5-cl harmonic 33.77 103.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p5-o harmonic 36.29 115.32 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-p5-oh harmonic 37.85 102.44 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p5-o harmonic 39.74 107.19 # SOURCE4 16 0.5711 - angle_coeff @angle:c-p5-oh harmonic 39.73 102.12 # SOURCE3 1 - angle_coeff @angle:f-p5-f harmonic 42.49 99.96 # SOURCE2 4 0.9197 - angle_coeff @angle:f-p5-o harmonic 43.22 112.03 # SOURCE4 7 0.5178 - angle_coeff @angle:f-p5-oh harmonic 43.33 101.98 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p5-os harmonic 43.51 102.70 # SOURCE4 5 0.1524 - angle_coeff @angle:f-p5-s harmonic 38.09 117.40 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p5-hp harmonic 21.44 101.09 # SOURCE3 4 1.3036 - angle_coeff @angle:hp-p5-n1 harmonic 31.09 101.32 # HF/6-31G* 1 - angle_coeff @angle:hp-p5-o harmonic 30.21 116.58 # SOURCE3 7 1.3282 - angle_coeff @angle:hp-p5-oh harmonic 30.57 101.45 # SOURCE3 5 0.9084 - angle_coeff @angle:hp-p5-s harmonic 25.97 119.20 # SOURCE2 1 0.0000 - angle_coeff @angle:i-p5-i harmonic 35.88 107.17 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p5-o harmonic 32.99 115.93 # SOURCE3 3 0.0415 - angle_coeff @angle:i-p5-oh harmonic 35.44 102.26 # SOURCE3 4 1.9577 - angle_coeff @angle:n1-p5-n1 harmonic 45.78 101.55 # HF/6-31G* 1 - angle_coeff @angle:n1-p5-o harmonic 44.71 113.78 # HF/6-31G* 1 - angle_coeff @angle:n2-p5-n2 harmonic 43.96 106.34 # SOURCE3 1 - angle_coeff @angle:n2-p5-o harmonic 44.30 113.53 # SOURCE3 1 - angle_coeff @angle:n2-p5-oh harmonic 44.68 102.40 # SOURCE3 1 - angle_coeff @angle:n3-p5-n3 harmonic 42.87 103.37 # SOURCE4 47 2.1009 - angle_coeff @angle:n3-p5-nh harmonic 42.63 104.02 # SOURCE4 5 1.8740 - angle_coeff @angle:n3-p5-o harmonic 43.02 114.64 # SOURCE4 76 2.2728 - angle_coeff @angle:n3-p5-oh harmonic 43.43 104.18 # SOURCE3 6 0.4373 - angle_coeff @angle:n3-p5-os harmonic 44.20 101.94 # SOURCE4 34 2.3553 - angle_coeff @angle:n3-p5-s harmonic 39.05 117.12 # SOURCE4 7 0.7109 - angle_coeff @angle:n4-p5-n4 harmonic 39.18 102.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p5-o harmonic 41.10 109.78 # SOURCE3 5 2.7519 - angle_coeff @angle:n4-p5-oh harmonic 42.23 98.48 # SOURCE3 6 0.4104 - angle_coeff @angle:n4-p5-os harmonic 43.31 94.55 # SOURCE3 2 0.0000 - angle_coeff @angle:na-p5-na harmonic 40.56 108.57 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p5-o harmonic 42.38 113.43 # SOURCE3 11 0.8968 - angle_coeff @angle:na-p5-oh harmonic 43.14 102.07 # SOURCE3 16 1.4144 - angle_coeff @angle:na-p5-os harmonic 43.20 103.06 # SOURCE3 4 0.7463 - angle_coeff @angle:nh-p5-nh harmonic 43.48 99.51 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p5-o harmonic 42.11 118.91 # SOURCE3 3 1.3237 - angle_coeff @angle:nh-p5-oh harmonic 43.40 103.81 # SOURCE3 2 0.0000 - angle_coeff @angle:nh-p5-os harmonic 44.39 100.51 # SOURCE3 2 0.0000 - angle_coeff @angle:n-p5-n3 harmonic 42.13 104.11 # SOURCE4 11 1.4088 - angle_coeff @angle:n-p5-n harmonic 41.80 103.09 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p5-o harmonic 43.40 108.73 # SOURCE4 5 0.2571 - angle_coeff @angle:n-p5-oh harmonic 43.17 102.44 # SOURCE3 4 0.0999 - angle_coeff @angle:no-p5-no harmonic 40.40 95.68 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p5-o harmonic 40.49 112.75 # SOURCE3 4 3.3684 - angle_coeff @angle:no-p5-oh harmonic 41.56 101.35 # SOURCE3 2 0.0000 - angle_coeff @angle:no-p5-os harmonic 41.69 101.70 # SOURCE3 4 0.0565 - angle_coeff @angle:n-p5-os harmonic 43.85 100.48 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-oh harmonic 44.58 102.45 # SOURCE3 39 2.4223 - angle_coeff @angle:oh-p5-os harmonic 44.91 102.37 # SOURCE3 8 1.5063 - angle_coeff @angle:oh-p5-p2 harmonic 48.24 103.53 # SOURCE3 1 - angle_coeff @angle:oh-p5-p3 harmonic 47.55 103.83 # SOURCE3 13 0.4303 - angle_coeff @angle:oh-p5-p4 harmonic 47.57 101.79 # SOURCE3 1 - angle_coeff @angle:oh-p5-p5 harmonic 51.43 100.45 # SOURCE3 1 - angle_coeff @angle:oh-p5-s4 harmonic 40.30 103.24 # SOURCE3 1 - angle_coeff @angle:oh-p5-s6 harmonic 40.65 101.48 # SOURCE3 1 - angle_coeff @angle:oh-p5-s harmonic 42.20 102.88 # SOURCE3 3 1.6044 - angle_coeff @angle:oh-p5-sh harmonic 40.01 101.41 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-ss harmonic 38.95 104.33 # SOURCE3 6 2.0112 - angle_coeff @angle:o-p5-o harmonic 46.01 115.80 # SOURCE3 17 5.7902 - angle_coeff @angle:o-p5-oh harmonic 43.79 115.26 # SOURCE4 740 1.3004 - angle_coeff @angle:o-p5-os harmonic 44.01 116.09 # SOURCE3 35 3.2062 - angle_coeff @angle:o-p5-p2 harmonic 46.23 114.60 # SOURCE3 1 - angle_coeff @angle:o-p5-p3 harmonic 45.38 115.48 # SOURCE3 9 2.1084 - angle_coeff @angle:o-p5-p4 harmonic 45.07 114.66 # SOURCE3 1 - angle_coeff @angle:o-p5-p5 harmonic 49.11 113.44 # SOURCE3 1 - angle_coeff @angle:o-p5-s4 harmonic 39.61 110.23 # SOURCE3 1 - angle_coeff @angle:o-p5-s6 harmonic 39.34 111.75 # SOURCE3 1 - angle_coeff @angle:o-p5-s harmonic 40.46 116.94 # SOURCE3 3 2.9506 - angle_coeff @angle:o-p5-sh harmonic 38.14 114.56 # SOURCE3 3 1.7645 - angle_coeff @angle:os-p5-os harmonic 45.37 101.77 # SOURCE4 243 2.0816 - angle_coeff @angle:os-p5-p3 harmonic 47.66 103.67 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-p5 harmonic 50.58 104.48 # SOURCE3 1 - angle_coeff @angle:os-p5-s4 harmonic 40.57 102.52 # SOURCE3 1 - angle_coeff @angle:os-p5-s6 harmonic 40.69 101.89 # SOURCE3 1 - angle_coeff @angle:o-p5-ss harmonic 37.95 112.46 # SOURCE3 6 2.7392 - angle_coeff @angle:os-p5-s harmonic 39.69 117.28 # SOURCE4 74 0.7542 - angle_coeff @angle:os-p5-sh harmonic 39.51 104.59 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-ss harmonic 39.36 102.65 # SOURCE4 25 1.8093 - angle_coeff @angle:p2-p5-p2 harmonic 57.39 107.14 # SOURCE3 1 - angle_coeff @angle:p3-p5-p3 harmonic 57.04 105.23 # SOURCE3 3 5.1024 - angle_coeff @angle:p4-p5-p4 harmonic 57.42 101.62 # SOURCE3 1 - angle_coeff @angle:p5-p5-p5 harmonic 59.38 112.72 # SOURCE3 1 - angle_coeff @angle:s6-p5-s6 harmonic 38.64 105.18 # SOURCE3 1 - angle_coeff @angle:sh-p5-sh harmonic 37.97 104.56 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p5-ss harmonic 37.22 107.13 # SOURCE3 1 - angle_coeff @angle:s-p5-s harmonic 39.37 114.13 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-p5-ss harmonic 36.51 109.61 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-pc-n harmonic 42.75 90.80 # SOURCE3 3 2.3423 - angle_coeff @angle:cd-pc-na harmonic 43.00 90.18 # SOURCE3 81 2.7619 - angle_coeff @angle:cc-pd-n harmonic 42.75 90.80 # SOURCE3 3 same_as_cd-pc-n - angle_coeff @angle:cc-pd-na harmonic 43.00 90.18 # SOURCE3 81 same_as_cd-pc-na - angle_coeff @angle:c2-pe-ca harmonic 38.84 101.44 # SOURCE3 3 0.7177 - angle_coeff @angle:c2-pe-ce harmonic 38.68 103.01 # SOURCE3 4 1.4470 - angle_coeff @angle:c2-pe-cg harmonic 40.85 104.03 # SOURCE3 3 3.8740 - angle_coeff @angle:c2-pe-n2 harmonic 44.94 94.14 # SOURCE3 1 - angle_coeff @angle:c2-pe-ne harmonic 41.85 98.70 # SOURCE3 12 5.3383 - angle_coeff @angle:c2-pe-o harmonic 41.06 115.16 # SOURCE3 2 0.0149 - angle_coeff @angle:c2-pe-p2 harmonic 50.94 107.82 # SOURCE3 1 - angle_coeff @angle:c2-pe-pe harmonic 48.17 102.99 # SOURCE3 9 8.2860 - angle_coeff @angle:c2-pe-px harmonic 51.11 97.37 # SOURCE3 4 0.6655 - angle_coeff @angle:c2-pe-py harmonic 50.92 96.71 # SOURCE3 4 1.2755 - angle_coeff @angle:c2-pe-s harmonic 41.06 111.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-pe-sx harmonic 38.51 95.11 # SOURCE3 4 0.2676 - angle_coeff @angle:c2-pe-sy harmonic 37.78 95.56 # SOURCE3 2 0.0462 - angle_coeff @angle:ca-pe-n2 harmonic 40.97 102.03 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-o harmonic 40.40 106.88 # SOURCE3 2 0.0018 - angle_coeff @angle:ca-pe-p2 harmonic 50.96 100.79 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-pf harmonic 48.44 99.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pe-s harmonic 40.07 107.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c-pe-c2 harmonic 38.58 97.30 # SOURCE3 3 0.0335 - angle_coeff @angle:ce-pe-n2 harmonic 41.45 100.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-o harmonic 40.47 107.44 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-p2 harmonic 51.42 99.56 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-s harmonic 40.65 105.54 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-n2 harmonic 44.31 101.79 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-o harmonic 43.57 107.62 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-p2 harmonic 52.47 104.68 # SOURCE3 2 5.1435 - angle_coeff @angle:cg-pe-s harmonic 42.30 108.60 # SOURCE3 4 2.6981 - angle_coeff @angle:n2-pe-n2 harmonic 45.26 108.14 # SOURCE3 1 - angle_coeff @angle:n2-pe-ne harmonic 42.89 106.80 # SOURCE3 6 4.5981 - angle_coeff @angle:n2-pe-o harmonic 44.34 115.39 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-p2 harmonic 52.85 111.60 # SOURCE3 1 - angle_coeff @angle:n2-pe-pe harmonic 48.70 109.40 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-px harmonic 50.28 110.30 # SOURCE3 3 6.0548 - angle_coeff @angle:n2-pe-py harmonic 54.11 93.68 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-s harmonic 42.94 114.84 # SOURCE3 3 3.6512 - angle_coeff @angle:n2-pe-sx harmonic 39.42 97.83 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-sy harmonic 38.61 98.14 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-pe-o harmonic 42.65 110.24 # SOURCE3 3 3.8478 - angle_coeff @angle:ne-pe-p2 harmonic 52.77 104.48 # SOURCE3 2 7.1207 - angle_coeff @angle:ne-pe-s harmonic 42.21 109.19 # SOURCE3 5 3.6708 - angle_coeff @angle:o-pe-o harmonic 44.01 119.96 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-p2 harmonic 52.71 114.23 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-pe harmonic 42.47 145.96 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-px harmonic 52.10 104.37 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-py harmonic 51.64 104.49 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-s harmonic 42.89 117.42 # SOURCE3 2 0.0426 - angle_coeff @angle:o-pe-sx harmonic 38.02 106.59 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-sy harmonic 37.56 105.04 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-pe harmonic 65.58 98.24 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-px harmonic 64.12 108.28 # SOURCE3 2 6.2959 - angle_coeff @angle:p2-pe-py harmonic 62.99 110.87 # SOURCE3 3 8.1645 - angle_coeff @angle:p2-pe-s harmonic 53.42 111.28 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sx harmonic 51.26 95.73 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sy harmonic 50.47 95.95 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-pe-s harmonic 50.40 107.91 # SOURCE3 2 1.5577 - angle_coeff @angle:px-pe-s harmonic 51.97 107.62 # SOURCE3 2 3.7266 - angle_coeff @angle:py-pe-s harmonic 51.36 108.73 # SOURCE3 3 5.3201 - angle_coeff @angle:s-pe-s harmonic 34.43 178.44 # SOURCE3 1 0.0000 - angle_coeff @angle:s-pe-sx harmonic 38.72 108.32 # SOURCE3 2 3.0318 - angle_coeff @angle:s-pe-sy harmonic 38.35 106.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-pf-ca harmonic 38.84 101.44 # SOURCE3 3 same_as_c2-pe-ca - angle_coeff @angle:c2-pf-cf harmonic 38.68 103.01 # SOURCE3 4 same_as_c2-pe-ce - angle_coeff @angle:c2-pf-ch harmonic 40.85 104.03 # SOURCE3 3 same_as_c2-pe-cg - angle_coeff @angle:c2-pf-n2 harmonic 44.94 94.14 # SOURCE3 1 same_as_c2-pe-n2 - angle_coeff @angle:c2-pf-nf harmonic 41.85 98.70 # SOURCE3 12 same_as_c2-pe-ne - angle_coeff @angle:c2-pf-o harmonic 41.06 115.16 # SOURCE3 2 same_as_c2-pe-o - angle_coeff @angle:c2-pf-p2 harmonic 50.94 107.82 # SOURCE3 1 same_as_c2-pe-p2 - angle_coeff @angle:c2-pf-pf harmonic 48.17 102.99 # SOURCE3 9 same_as_c2-pe-pe - angle_coeff @angle:c2-pf-px harmonic 51.11 97.37 # SOURCE3 4 same_as_c2-pe-px - angle_coeff @angle:c2-pf-py harmonic 50.92 96.71 # SOURCE3 4 same_as_c2-pe-py - angle_coeff @angle:c2-pf-s harmonic 41.06 111.16 # SOURCE3 2 same_as_c2-pe-s - angle_coeff @angle:c2-pf-sx harmonic 38.51 95.11 # SOURCE3 4 same_as_c2-pe-sx - angle_coeff @angle:c2-pf-sy harmonic 37.78 95.56 # SOURCE3 2 same_as_c2-pe-sy - angle_coeff @angle:ca-pf-n2 harmonic 40.97 102.03 # SOURCE3 1 same_as_ca-pe-n2 - angle_coeff @angle:ca-pf-o harmonic 40.40 106.88 # SOURCE3 2 same_as_ca-pe-o - angle_coeff @angle:ca-pf-p2 harmonic 50.96 100.79 # SOURCE3 1 same_as_ca-pe-p2 - angle_coeff @angle:ca-pf-pe harmonic 48.44 99.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pf-s harmonic 40.07 107.93 # SOURCE3 1 same_as_ca-pe-s - angle_coeff @angle:c-pf-c2 harmonic 38.58 97.30 # SOURCE3 3 same_as_c-pe-c2 - angle_coeff @angle:cf-pf-n2 harmonic 41.45 100.55 # SOURCE3 1 same_as_ce-pe-n2 - angle_coeff @angle:cf-pf-o harmonic 40.47 107.44 # SOURCE3 1 same_as_ce-pe-o - angle_coeff @angle:cf-pf-p2 harmonic 51.42 99.56 # SOURCE3 1 same_as_ce-pe-p2 - angle_coeff @angle:cf-pf-s harmonic 40.65 105.54 # SOURCE3 1 same_as_ce-pe-s - angle_coeff @angle:ch-pf-n2 harmonic 44.31 101.79 # SOURCE3 1 same_as_cg-pe-n2 - angle_coeff @angle:ch-pf-o harmonic 43.57 107.62 # SOURCE3 1 same_as_cg-pe-o - angle_coeff @angle:ch-pf-p2 harmonic 52.47 104.68 # SOURCE3 2 same_as_cg-pe-p2 - angle_coeff @angle:ch-pf-s harmonic 42.30 108.60 # SOURCE3 4 same_as_cg-pe-s - angle_coeff @angle:n2-pf-n2 harmonic 45.26 108.14 # SOURCE3 1 same_as_n2-pe-n2 - angle_coeff @angle:n2-pf-nf harmonic 42.89 106.80 # SOURCE3 6 same_as_n2-pe-ne - angle_coeff @angle:n2-pf-o harmonic 44.34 115.39 # SOURCE3 1 same_as_n2-pe-o - angle_coeff @angle:n2-pf-p2 harmonic 52.85 111.60 # SOURCE3 1 same_as_n2-pe-p2 - angle_coeff @angle:n2-pf-pf harmonic 48.70 109.40 # SOURCE3 1 same_as_n2-pe-pe - angle_coeff @angle:n2-pf-px harmonic 50.28 110.30 # SOURCE3 3 same_as_n2-pe-px - angle_coeff @angle:n2-pf-py harmonic 54.11 93.68 # SOURCE3 1 same_as_n2-pe-py - angle_coeff @angle:n2-pf-s harmonic 42.94 114.84 # SOURCE3 3 same_as_n2-pe-s - angle_coeff @angle:n2-pf-sx harmonic 39.42 97.83 # SOURCE3 1 same_as_n2-pe-sx - angle_coeff @angle:n2-pf-sy harmonic 38.61 98.14 # SOURCE3 1 same_as_n2-pe-sy - angle_coeff @angle:nf-pf-o harmonic 42.65 110.24 # SOURCE3 3 same_as_ne-pe-o - angle_coeff @angle:nf-pf-p2 harmonic 52.77 104.48 # SOURCE3 2 same_as_ne-pe-p2 - angle_coeff @angle:nf-pf-s harmonic 42.21 109.19 # SOURCE3 5 same_as_ne-pe-s - angle_coeff @angle:o-pf-o harmonic 44.01 119.96 # SOURCE3 1 same_as_o-pe-o - angle_coeff @angle:o-pf-p2 harmonic 52.71 114.23 # SOURCE3 1 same_as_o-pe-p2 - angle_coeff @angle:o-pf-pf harmonic 42.47 145.96 # SOURCE3 1 same_as_o-pe-pe - angle_coeff @angle:o-pf-px harmonic 52.10 104.37 # SOURCE3 1 same_as_o-pe-px - angle_coeff @angle:o-pf-py harmonic 51.64 104.49 # SOURCE3 1 same_as_o-pe-py - angle_coeff @angle:o-pf-s harmonic 42.89 117.42 # SOURCE3 2 same_as_o-pe-s - angle_coeff @angle:o-pf-sx harmonic 38.02 106.59 # SOURCE3 1 same_as_o-pe-sx - angle_coeff @angle:o-pf-sy harmonic 37.56 105.04 # SOURCE3 1 same_as_o-pe-sy - angle_coeff @angle:p2-pf-pf harmonic 65.58 98.24 # SOURCE3 1 same_as_p2-pe-pe - angle_coeff @angle:p2-pf-px harmonic 64.12 108.28 # SOURCE3 2 same_as_p2-pe-px - angle_coeff @angle:p2-pf-py harmonic 62.99 110.87 # SOURCE3 3 same_as_p2-pe-py - angle_coeff @angle:p2-pf-s harmonic 53.42 111.28 # SOURCE3 1 same_as_p2-pe-s - angle_coeff @angle:p2-pf-sx harmonic 51.26 95.73 # SOURCE3 1 same_as_p2-pe-sx - angle_coeff @angle:p2-pf-sy harmonic 50.47 95.95 # SOURCE3 1 same_as_p2-pe-sy - angle_coeff @angle:pf-pf-s harmonic 50.40 107.91 # SOURCE3 2 same_as_pe-pe-s - angle_coeff @angle:px-pf-s harmonic 51.97 107.62 # SOURCE3 2 same_as_px-pe-s - angle_coeff @angle:py-pf-s harmonic 51.36 108.73 # SOURCE3 3 same_as_py-pe-s - angle_coeff @angle:s-pf-s harmonic 34.43 178.44 # SOURCE3 1 same_as_s-pe-s - angle_coeff @angle:s-pf-sx harmonic 38.72 108.32 # SOURCE3 2 same_as_s-pe-sx - angle_coeff @angle:s-pf-sy harmonic 38.35 106.93 # SOURCE3 1 same_as_s-pe-sy - angle_coeff @angle:c3-px-ca harmonic 36.97 104.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-ce harmonic 37.00 104.86 # SOURCE3 4 0.6354 - angle_coeff @angle:c3-px-cf harmonic 37.00 104.86 # SOURCE3 4 same_as_c3-px-ce - angle_coeff @angle:c3-px-ne harmonic 39.55 102.46 # SOURCE3 7 1.8685 - angle_coeff @angle:c3-px-nf harmonic 39.55 102.46 # SOURCE3 7 same_as_c3-px-ne - angle_coeff @angle:c3-px-o harmonic 39.39 113.68 # SOURCE3 28 4.8990 - angle_coeff @angle:c3-px-pe harmonic 47.82 105.73 # SOURCE3 10 4.4059 - angle_coeff @angle:c3-px-pf harmonic 47.82 105.73 # SOURCE3 10 same_as_c3-px-pe - angle_coeff @angle:c3-px-py harmonic 45.50 103.11 # SOURCE3 3 0.8680 - angle_coeff @angle:c3-px-sx harmonic 36.06 99.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-sy harmonic 35.30 103.41 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-px-ca harmonic 37.08 104.15 # SOURCE3 2 3.6168 - angle_coeff @angle:ca-px-o harmonic 40.49 107.50 # SOURCE3 5 5.7355 - angle_coeff @angle:c-px-c3 harmonic 36.70 101.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-ce harmonic 37.15 104.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-o harmonic 39.42 113.79 # SOURCE3 6 0.3877 - angle_coeff @angle:cf-px-cf harmonic 37.15 104.21 # SOURCE3 1 same_as_ce-px-ce - angle_coeff @angle:cf-px-o harmonic 39.42 113.79 # SOURCE3 6 same_as_ce-px-o - angle_coeff @angle:c-px-o harmonic 37.98 114.47 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-px-ne harmonic 41.92 103.22 # SOURCE3 2 0.6807 - angle_coeff @angle:ne-px-o harmonic 42.27 114.13 # SOURCE3 11 8.9737 - angle_coeff @angle:nf-px-nf harmonic 41.92 103.22 # SOURCE3 2 same_as_ne-px-ne - angle_coeff @angle:nf-px-o harmonic 42.27 114.13 # SOURCE3 11 same_as_ne-px-o - angle_coeff @angle:o-px-pe harmonic 49.41 116.50 # SOURCE3 12 8.2925 - angle_coeff @angle:o-px-pf harmonic 49.41 116.50 # SOURCE3 12 same_as_o-px-pe - angle_coeff @angle:o-px-py harmonic 45.90 114.20 # SOURCE3 5 1.7165 - angle_coeff @angle:o-px-sx harmonic 35.81 112.81 # SOURCE3 3 0.8799 - angle_coeff @angle:o-px-sy harmonic 35.59 113.54 # SOURCE3 3 0.5010 - angle_coeff @angle:pe-px-pe harmonic 61.38 110.71 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-px-pf harmonic 61.38 110.71 # SOURCE3 1 same_as_pe-px-pe - angle_coeff @angle:py-px-py harmonic 56.72 107.78 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-px-sx harmonic 36.76 96.24 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-px-sy harmonic 35.53 102.36 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-n4 harmonic 37.34 103.83 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-py-na harmonic 38.76 106.89 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-o harmonic 38.95 117.87 # SOURCE3 13 2.3554 - angle_coeff @angle:c3-py-oh harmonic 41.22 100.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-os harmonic 40.15 105.39 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-px harmonic 44.89 106.27 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-py harmonic 43.54 113.97 # SOURCE3 10 1.6346 - angle_coeff @angle:c3-py-sx harmonic 34.74 106.36 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-py-ca harmonic 36.99 107.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-py-o harmonic 39.82 113.98 # SOURCE3 3 0.5309 - angle_coeff @angle:ca-py-oh harmonic 40.90 102.68 # SOURCE4 5 1.2945 - angle_coeff @angle:ca-py-os harmonic 40.66 103.75 # SOURCE3 2 0.0000 - angle_coeff @angle:c-py-c3 harmonic 35.71 110.36 # SOURCE3 1 0.0000 - angle_coeff @angle:c-py-c harmonic 36.23 104.20 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-ce harmonic 37.29 106.54 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-o harmonic 40.24 112.16 # SOURCE3 5 3.2594 - angle_coeff @angle:ce-py-oh harmonic 40.58 104.77 # SOURCE3 6 2.1852 - angle_coeff @angle:ce-py-os harmonic 40.82 103.34 # SOURCE3 2 0.0000 - angle_coeff @angle:cf-py-cf harmonic 37.29 106.54 # SOURCE3 1 same_as_ce-py-ce - angle_coeff @angle:cf-py-o harmonic 40.24 112.16 # SOURCE3 5 same_as_ce-py-o - angle_coeff @angle:cf-py-oh harmonic 40.58 104.77 # SOURCE3 6 same_as_ce-py-oh - angle_coeff @angle:cf-py-os harmonic 40.82 103.34 # SOURCE3 2 same_as_ce-py-os - angle_coeff @angle:c-py-o harmonic 38.52 115.25 # SOURCE3 6 2.6519 - angle_coeff @angle:c-py-oh harmonic 40.03 102.14 # SOURCE3 6 1.0654 - angle_coeff @angle:c-py-os harmonic 41.32 95.74 # SOURCE3 3 9.0999 - angle_coeff @angle:n3-py-ne harmonic 41.93 108.44 # SOURCE4 12 0.9498 - angle_coeff @angle:n4-py-o harmonic 38.83 115.58 # SOURCE3 4 0.0000 - angle_coeff @angle:n4-py-py harmonic 63.24 55.10 # SOURCE3 4 0.0000 - angle_coeff @angle:na-py-o harmonic 40.78 122.40 # SOURCE3 2 0.0000 - angle_coeff @angle:na-py-py harmonic 67.66 50.88 # SOURCE3 2 0.0000 - angle_coeff @angle:ne-py-ne harmonic 43.51 106.29 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-py-o harmonic 44.00 113.21 # SOURCE3 15 3.8894 - angle_coeff @angle:ne-py-oh harmonic 44.13 104.70 # SOURCE3 26 2.7513 - angle_coeff @angle:ne-py-os harmonic 44.80 101.33 # SOURCE3 2 0.0000 - angle_coeff @angle:nf-py-nf harmonic 43.51 106.29 # SOURCE3 1 same_as_ne-py-ne - angle_coeff @angle:nf-py-o harmonic 44.00 113.21 # SOURCE3 15 same_as_ne-py-o - angle_coeff @angle:nf-py-oh harmonic 44.13 104.70 # SOURCE3 26 same_as_ne-py-oh - angle_coeff @angle:nf-py-os harmonic 44.80 101.33 # SOURCE3 2 same_as_ne-py-os - angle_coeff @angle:oh-py-oh harmonic 45.06 101.78 # SOURCE3 35 2.2937 - angle_coeff @angle:oh-py-pe harmonic 50.99 104.84 # SOURCE3 22 2.0337 - angle_coeff @angle:oh-py-pf harmonic 50.99 104.84 # SOURCE3 22 same_as_oh-py-pe - angle_coeff @angle:oh-py-px harmonic 47.75 104.30 # SOURCE3 8 1.2772 - angle_coeff @angle:oh-py-py harmonic 48.91 100.45 # SOURCE3 6 0.0000 - angle_coeff @angle:oh-py-sx harmonic 37.44 100.94 # SOURCE3 4 0.0000 - angle_coeff @angle:oh-py-sy harmonic 38.51 101.47 # SOURCE3 6 0.2490 - angle_coeff @angle:o-py-oh harmonic 43.74 116.14 # SOURCE3 79 2.1455 - angle_coeff @angle:o-py-os harmonic 43.55 116.79 # SOURCE3 17 1.3534 - angle_coeff @angle:o-py-pe harmonic 49.46 114.56 # SOURCE3 12 3.6114 - angle_coeff @angle:o-py-pf harmonic 49.46 114.56 # SOURCE3 12 same_as_o-py-pe - angle_coeff @angle:o-py-px harmonic 46.50 111.37 # SOURCE3 5 0.3803 - angle_coeff @angle:o-py-py harmonic 44.97 120.43 # SOURCE3 16 6.0629 - angle_coeff @angle:os-py-os harmonic 45.06 101.25 # SOURCE3 8 2.0860 - angle_coeff @angle:os-py-py harmonic 47.94 104.48 # SOURCE3 4 0.0000 - angle_coeff @angle:os-py-sx harmonic 36.90 103.86 # SOURCE3 2 0.0000 - angle_coeff @angle:os-py-sy harmonic 38.37 102.12 # SOURCE3 2 0.0000 - angle_coeff @angle:o-py-sx harmonic 34.68 118.56 # SOURCE3 7 6.2976 - angle_coeff @angle:o-py-sy harmonic 36.96 111.71 # SOURCE3 5 1.1937 - angle_coeff @angle:pe-py-pe harmonic 61.78 107.14 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-py-pf harmonic 61.78 107.14 # SOURCE3 1 same_as_pe-py-pe - angle_coeff @angle:py-py-py harmonic 55.80 112.70 # SOURCE3 1 0.0000 - angle_coeff @angle:py-py-sx harmonic 58.65 61.54 # SOURCE3 4 0.0000 - angle_coeff @angle:sy-py-sy harmonic 36.13 105.17 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s2-o harmonic 65.76 117.25 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-n2 harmonic 68.67 110.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-o harmonic 66.18 114.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s2-n1 harmonic 53.42 117.70 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s2-n1 harmonic 66.15 116.90 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-s2-o harmonic 73.05 108.46 # HF/6-31G* 1 - angle_coeff @angle:n2-s2-o harmonic 67.93 121.20 # SOURCE2 2 0.8000 - angle_coeff @angle:o-s2-o harmonic 67.99 116.17 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s2-s harmonic 63.79 118.30 # SOURCE2 1 0.0000 - angle_coeff @angle:s-s2-s harmonic 63.50 115.04 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-br harmonic 64.61 98.02 # SOURCE3 1 - angle_coeff @angle:br-s4-c3 harmonic 62.19 92.98 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-o harmonic 59.20 112.07 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-c1 harmonic 65.35 93.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-o harmonic 65.98 110.36 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-s4-c2 harmonic 62.00 102.29 # SOURCE3 1 - angle_coeff @angle:c2-s4-c3 harmonic 63.48 94.95 # SOURCE3 1 - angle_coeff @angle:c2-s4-o harmonic 66.61 107.09 # SOURCE3 1 - angle_coeff @angle:c3-s4-c3 harmonic 62.07 96.82 # SOURCE3 11 1.5580 - angle_coeff @angle:c3-s4-ca harmonic 62.99 95.00 # SOURCE3 1 - angle_coeff @angle:c3-s4-f harmonic 66.32 91.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-hs harmonic 46.55 90.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-i harmonic 52.86 90.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-n2 harmonic 69.07 90.59 # SOURCE3 1 - angle_coeff @angle:c3-s4-n3 harmonic 65.18 94.49 # SOURCE3 4 1.5570 - angle_coeff @angle:c3-s4-n harmonic 64.28 96.07 # SOURCE3 4 1.0354 - angle_coeff @angle:c3-s4-n4 harmonic 61.99 92.47 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-na harmonic 65.11 93.07 # SOURCE3 10 1.8813 - angle_coeff @angle:c3-s4-nh harmonic 64.51 97.08 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-no harmonic 62.53 89.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-o harmonic 65.63 106.21 # SOURCE3 60 2.0426 - angle_coeff @angle:c3-s4-oh harmonic 68.22 90.25 # SOURCE4 8 0.3023 - angle_coeff @angle:c3-s4-os harmonic 68.23 90.06 # SOURCE3 4 0.4484 - angle_coeff @angle:c3-s4-p2 harmonic 76.43 94.37 # SOURCE3 1 - angle_coeff @angle:c3-s4-p3 harmonic 78.19 96.54 # SOURCE3 4 1.3634 - angle_coeff @angle:c3-s4-p4 harmonic 73.69 97.40 # SOURCE3 1 - angle_coeff @angle:c3-s4-p5 harmonic 78.32 99.18 # SOURCE3 1 - angle_coeff @angle:c3-s4-s4 harmonic 64.31 89.50 # SOURCE3 1 - angle_coeff @angle:c3-s4-s harmonic 61.31 98.72 # SOURCE3 2 0.0185 - angle_coeff @angle:c3-s4-s6 harmonic 61.62 97.48 # SOURCE3 1 - angle_coeff @angle:c3-s4-sh harmonic 60.74 94.66 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-ss harmonic 60.58 95.31 # SOURCE3 3 1.4101 - angle_coeff @angle:ca-s4-ca harmonic 63.26 95.21 # SOURCE3 1 - angle_coeff @angle:ca-s4-o harmonic 66.01 106.63 # SOURCE3 1 - angle_coeff @angle:c-s4-c3 harmonic 61.53 95.07 # SOURCE3 1 - angle_coeff @angle:c-s4-c harmonic 63.34 86.83 # SOURCE3 1 - angle_coeff @angle:cl-s4-cl harmonic 53.89 97.68 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s4-o harmonic 58.13 108.34 # SOURCE3 2 0.0000 - angle_coeff @angle:c-s4-o harmonic 63.97 106.17 # SOURCE3 1 - angle_coeff @angle:cx-s4-cx harmonic 86.71 48.80 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-s4-o harmonic 64.10 110.00 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s4-f harmonic 69.99 92.71 # SOURCE2 3 0.1490 - angle_coeff @angle:f-s4-o harmonic 70.11 106.81 # SOURCE2 2 0.0100 - angle_coeff @angle:f-s4-s harmonic 59.78 107.50 # SOURCE2 1 0.0000 - angle_coeff @angle:hs-s4-hs harmonic 37.79 87.00 # SOURCE3 2 0.0202 - angle_coeff @angle:hs-s4-n1 harmonic 51.22 90.51 # HF/6-31G* 1 - angle_coeff @angle:hs-s4-o harmonic 49.80 110.27 # SOURCE3 5 0.1908 - angle_coeff @angle:i-s4-i harmonic 54.45 97.29 # SOURCE3 1 - angle_coeff @angle:i-s4-o harmonic 47.32 113.91 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-s4-n1 harmonic 72.41 94.02 # HF/6-31G* 1 - angle_coeff @angle:n1-s4-o harmonic 70.24 110.09 # HF/6-31G* 1 - angle_coeff @angle:n2-s4-n2 harmonic 75.77 90.17 # SOURCE3 1 - angle_coeff @angle:n2-s4-o harmonic 72.12 107.57 # SOURCE3 1 - angle_coeff @angle:n3-s4-n3 harmonic 68.89 91.19 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-s4-o harmonic 67.59 109.07 # SOURCE3 6 2.3605 - angle_coeff @angle:n4-s4-n4 harmonic 60.39 94.61 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s4-o harmonic 63.17 104.91 # SOURCE3 3 0.4370 - angle_coeff @angle:na-s4-na harmonic 63.63 103.10 # SOURCE3 1 - angle_coeff @angle:na-s4-o harmonic 66.52 109.75 # SOURCE3 10 2.6919 - angle_coeff @angle:nh-s4-nh harmonic 68.96 92.24 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s4-o harmonic 68.40 107.54 # SOURCE3 3 0.0401 - angle_coeff @angle:n-s4-n harmonic 68.03 91.30 # SOURCE3 1 - angle_coeff @angle:n-s4-o harmonic 68.09 105.70 # SOURCE3 4 1.6857 - angle_coeff @angle:no-s4-no harmonic 63.55 83.40 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s4-o harmonic 62.93 103.58 # SOURCE3 3 1.5109 - angle_coeff @angle:oh-s4-oh harmonic 69.00 100.34 # SOURCE3 1 - angle_coeff @angle:o-s4-o harmonic 74.43 110.61 # SOURCE3 5 3.6413 - angle_coeff @angle:o-s4-oh harmonic 69.42 110.13 # SOURCE4 10 0.5760 - angle_coeff @angle:o-s4-os harmonic 69.67 109.02 # SOURCE3 8 1.5005 - angle_coeff @angle:o-s4-p2 harmonic 76.18 106.77 # SOURCE3 1 - angle_coeff @angle:o-s4-p3 harmonic 79.76 106.51 # SOURCE3 8 4.0943 - angle_coeff @angle:o-s4-p4 harmonic 75.38 103.36 # SOURCE3 1 - angle_coeff @angle:o-s4-p5 harmonic 85.32 96.95 # SOURCE3 1 - angle_coeff @angle:o-s4-s4 harmonic 63.80 104.55 # SOURCE3 1 - angle_coeff @angle:o-s4-s harmonic 61.69 112.22 # SOURCE3 4 2.8682 - angle_coeff @angle:o-s4-s6 harmonic 64.33 102.84 # SOURCE3 1 - angle_coeff @angle:o-s4-sh harmonic 60.56 107.51 # SOURCE3 3 0.7511 - angle_coeff @angle:os-s4-os harmonic 71.26 93.68 # SOURCE3 2 2.4166 - angle_coeff @angle:o-s4-ss harmonic 60.06 109.49 # SOURCE3 5 1.8509 - angle_coeff @angle:p2-s4-p2 harmonic 98.20 92.62 # SOURCE3 1 - angle_coeff @angle:p3-s4-p3 harmonic 101.37 95.71 # SOURCE3 2 1.2239 - angle_coeff @angle:p5-s4-p5 harmonic 104.72 93.86 # SOURCE3 1 - angle_coeff @angle:s4-s4-s4 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s4-s4-s6 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s6-s4-s6 harmonic 64.23 93.52 # SOURCE3 1 - angle_coeff @angle:sh-s4-sh harmonic 58.79 102.76 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s4-ss harmonic 58.85 102.64 # SOURCE3 1 - angle_coeff @angle:s-s4-s harmonic 59.87 108.08 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s4-ss harmonic 61.05 95.47 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-br harmonic 67.11 101.57 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-c3 harmonic 63.24 98.99 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-f harmonic 63.06 100.60 # SOURCE2 1 0.0000 - angle_coeff @angle:br-s6-o harmonic 63.90 107.58 # SOURCE3 6 0.3000 - angle_coeff @angle:c1-s6-c1 harmonic 64.09 99.99 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s6-o harmonic 68.10 108.23 # SOURCE3 4 0.0000 - angle_coeff @angle:c2-s6-c2 harmonic 61.86 102.75 # SOURCE3 1 - angle_coeff @angle:c2-s6-c3 harmonic 61.23 104.05 # SOURCE3 1 - angle_coeff @angle:c2-s6-o harmonic 67.53 106.58 # SOURCE3 1 - angle_coeff @angle:c3-s6-c3 harmonic 61.35 102.83 # SOURCE3 7 1.2531 - angle_coeff @angle:c3-s6-ca harmonic 61.51 103.17 # SOURCE3 1 - angle_coeff @angle:c3-s6-cy harmonic 62.55 94.57 # SOURCE4 8 0.4183 - angle_coeff @angle:c3-s6-f harmonic 65.73 97.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-hs harmonic 44.94 100.62 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-i harmonic 50.82 97.74 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-n2 harmonic 63.42 112.95 # SOURCE4 11 0.7920 - angle_coeff @angle:c3-s6-n3 harmonic 65.71 101.38 # SOURCE4 60 0.9507 - angle_coeff @angle:c3-s6-n harmonic 63.84 102.97 # SOURCE3 4 0.8785 - angle_coeff @angle:c3-s6-n4 harmonic 61.33 99.40 # SOURCE3 3 0.4695 - angle_coeff @angle:c3-s6-na harmonic 63.68 102.81 # SOURCE3 10 3.1256 - angle_coeff @angle:c3-s6-nh harmonic 63.74 104.31 # SOURCE4 34 1.5848 - angle_coeff @angle:c3-s6-no harmonic 60.08 99.57 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-o harmonic 66.59 108.32 # SOURCE3 112 1.8014 - angle_coeff @angle:c3-s6-oh harmonic 67.71 98.60 # SOURCE4 42 0.8366 - angle_coeff @angle:c3-s6-os harmonic 68.68 96.32 # SOURCE4 30 0.4539 - angle_coeff @angle:c3-s6-p2 harmonic 72.54 106.47 # SOURCE3 1 - angle_coeff @angle:c3-s6-p3 harmonic 76.24 103.40 # SOURCE3 3 0.8516 - angle_coeff @angle:c3-s6-p4 harmonic 71.10 104.12 # SOURCE3 1 - angle_coeff @angle:c3-s6-p5 harmonic 77.16 103.46 # SOURCE3 1 - angle_coeff @angle:c3-s6-s4 harmonic 61.78 98.10 # SOURCE3 1 - angle_coeff @angle:c3-s6-s harmonic 60.70 104.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-s6 harmonic 60.60 101.95 # SOURCE3 1 - angle_coeff @angle:c3-s6-sh harmonic 60.07 101.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-ss harmonic 59.68 102.47 # SOURCE3 3 1.7451 - angle_coeff @angle:ca-s6-ca harmonic 61.80 103.08 # SOURCE3 1 - angle_coeff @angle:ca-s6-o harmonic 68.37 104.07 # SOURCE4 59 0.5636 - angle_coeff @angle:c-s6-c3 harmonic 60.12 101.24 # SOURCE3 1 - angle_coeff @angle:c-s6-c harmonic 59.07 99.82 # SOURCE3 1 - angle_coeff @angle:cc-s6-o harmonic 65.29 103.63 # SOURCE4 9 0.5934 - angle_coeff @angle:cl-s6-cl harmonic 52.93 101.25 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s6-f harmonic 57.88 99.00 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s6-o harmonic 58.51 107.66 # SOURCE3 4 0.0000 - angle_coeff @angle:c-s6-o harmonic 63.97 107.97 # SOURCE3 1 - angle_coeff @angle:c-s6-os harmonic 64.36 102.12 # SOURCE3 1 - angle_coeff @angle:cx-s6-cx harmonic 86.21 54.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-s6-o harmonic 63.83 110.22 # SOURCE4 20 1.1009 - angle_coeff @angle:f-s6-f harmonic 70.81 94.70 # SOURCE2 3 0.9899 - angle_coeff @angle:f-s6-o harmonic 72.38 106.48 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-s6-hs harmonic 35.84 99.02 # SOURCE3 2 0.0595 - angle_coeff @angle:hs-s6-n1 harmonic 54.71 97.27 # HF/6-31G* 1 - angle_coeff @angle:hs-s6-o harmonic 51.91 107.60 # SOURCE3 10 0.0343 - angle_coeff @angle:i-s6-i harmonic 53.90 99.25 # SOURCE3 1 - angle_coeff @angle:i-s6-o harmonic 47.73 109.74 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-s6-n1 harmonic 83.71 95.52 # HF/6-31G* 1 - angle_coeff @angle:n1-s6-o harmonic 78.79 107.52 # HF/6-31G* 1 - angle_coeff @angle:n2-s6-n2 harmonic 75.20 98.61 # SOURCE3 1 - angle_coeff @angle:n2-s6-o harmonic 72.08 116.41 # SOURCE3 3 5.0830 - angle_coeff @angle:n2-s6-oh harmonic 71.75 106.96 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-s6-os harmonic 73.30 103.25 # SOURCE3 1 - angle_coeff @angle:n3-s6-n3 harmonic 71.49 98.57 # SOURCE4 7 0.2690 - angle_coeff @angle:n3-s6-o harmonic 72.90 106.80 # SOURCE3 14 1.7908 - angle_coeff @angle:n3-s6-os harmonic 72.84 99.26 # SOURCE4 8 0.5141 - angle_coeff @angle:n4-s6-n4 harmonic 59.97 101.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s6-o harmonic 65.83 102.92 # SOURCE3 10 1.5434 - angle_coeff @angle:na-s6-na harmonic 67.74 98.04 # SOURCE3 1 - angle_coeff @angle:na-s6-o harmonic 70.46 105.67 # SOURCE3 20 0.8019 - angle_coeff @angle:nh-s6-nh harmonic 70.22 94.56 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s6-o harmonic 70.23 109.12 # SOURCE3 6 0.9556 - angle_coeff @angle:n-s6-n harmonic 66.18 104.16 # SOURCE3 1 - angle_coeff @angle:n-s6-o harmonic 70.74 105.91 # SOURCE3 8 0.2953 - angle_coeff @angle:no-s6-no harmonic 61.24 91.63 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s6-o harmonic 62.67 107.43 # SOURCE3 6 1.5494 - angle_coeff @angle:n-s6-os harmonic 70.81 99.23 # SOURCE4 5 0.9794 - angle_coeff @angle:oh-s6-oh harmonic 73.67 100.34 # SOURCE3 6 0.0076 - angle_coeff @angle:oh-s6-os harmonic 75.33 96.62 # SOURCE4 26 0.6688 - angle_coeff @angle:oh-s6-p2 harmonic 75.13 109.67 # SOURCE3 2 0.0000 - angle_coeff @angle:o-s6-o harmonic 74.58 119.73 # SOURCE4 324 2.0530 - angle_coeff @angle:o-s6-oh harmonic 74.13 108.21 # SOURCE3 18 0.7437 - angle_coeff @angle:o-s6-os harmonic 74.58 107.84 # SOURCE3 12 0.7025 - angle_coeff @angle:o-s6-p2 harmonic 76.65 106.61 # SOURCE3 1 - angle_coeff @angle:o-s6-p3 harmonic 80.16 107.07 # SOURCE3 22 1.0550 - angle_coeff @angle:o-s6-p4 harmonic 73.92 105.67 # SOURCE3 1 - angle_coeff @angle:o-s6-p5 harmonic 81.69 106.64 # SOURCE3 1 - angle_coeff @angle:o-s6-s4 harmonic 63.02 107.85 # SOURCE3 1 - angle_coeff @angle:o-s6-s harmonic 63.52 110.29 # SOURCE3 6 2.2405 - angle_coeff @angle:o-s6-s6 harmonic 63.55 106.07 # SOURCE3 1 - angle_coeff @angle:o-s6-sh harmonic 62.53 106.81 # SOURCE3 6 0.6292 - angle_coeff @angle:os-s6-os harmonic 74.80 98.70 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s6-ss harmonic 62.06 107.43 # SOURCE3 10 1.1423 - angle_coeff @angle:p3-s6-p3 harmonic 94.93 110.17 # SOURCE3 4 5.3678 - angle_coeff @angle:p5-s6-p5 harmonic 99.25 104.49 # SOURCE3 1 - angle_coeff @angle:s4-s6-s4 harmonic 61.51 101.99 # SOURCE3 1 - angle_coeff @angle:s4-s6-s6 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s6-s6-s6 harmonic 61.12 103.29 # SOURCE3 1 - angle_coeff @angle:sh-s6-sh harmonic 59.41 106.43 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s6-ss harmonic 60.36 102.64 # SOURCE3 1 - angle_coeff @angle:s-s6-s harmonic 60.63 109.34 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s6-ss harmonic 60.46 101.82 # SOURCE3 1 0.0000 - angle_coeff @angle:br-sh-hs harmonic 43.54 95.64 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-sh-hs harmonic 48.23 95.99 # calculated_based_on_C#C-SH 0 - angle_coeff @angle:c2-sh-hs harmonic 45.81 97.08 # SOURCE4 5 0.3132 - angle_coeff @angle:c3-sh-hs harmonic 44.94 96.60 # SOURCE3 12 0.8009 - angle_coeff @angle:ca-sh-hs harmonic 46.32 94.84 # SOURCE4 13 0.4130 - angle_coeff @angle:cc-sh-hs harmonic 46.41 95.38 # SOURCE4 8 1.1410 - angle_coeff @angle:c-sh-hs harmonic 45.96 96.07 # SOURCE3 6 1.1164 - angle_coeff @angle:f-sh-hs harmonic 48.09 96.50 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-hs harmonic 37.45 93.72 # SOURCE3 3 0.4777 - angle_coeff @angle:hs-sh-i harmonic 37.09 96.44 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-n1 harmonic 51.69 93.51 # HF/6-31G* 1 - angle_coeff @angle:hs-sh-n2 harmonic 48.12 95.82 # SOURCE3 5 3.1495 - angle_coeff @angle:hs-sh-n harmonic 48.41 95.59 # SOURCE3 4 3.9065 - angle_coeff @angle:hs-sh-n3 harmonic 48.06 95.98 # SOURCE3 3 1.1735 - angle_coeff @angle:hs-sh-n4 harmonic 47.15 93.13 # SOURCE3 3 0.1675 - angle_coeff @angle:hs-sh-na harmonic 48.12 97.38 # SOURCE3 9 1.0223 - angle_coeff @angle:hs-sh-nh harmonic 47.52 101.11 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-no harmonic 47.35 92.93 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-o harmonic 48.22 109.23 # SOURCE3 2 0.0068 - angle_coeff @angle:hs-sh-oh harmonic 48.75 98.64 # SOURCE3 2 0.0605 - angle_coeff @angle:hs-sh-os harmonic 49.35 98.15 # SOURCE3 3 0.1661 - angle_coeff @angle:hs-sh-p2 harmonic 56.52 99.12 # SOURCE3 10 5.4110 - angle_coeff @angle:hs-sh-p3 harmonic 53.11 95.81 # SOURCE3 3 0.4396 - angle_coeff @angle:hs-sh-p4 harmonic 54.01 94.22 # SOURCE3 4 0.7605 - angle_coeff @angle:hs-sh-p5 harmonic 54.80 94.52 # SOURCE3 3 0.5589 - angle_coeff @angle:hs-sh-s harmonic 40.94 102.87 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-s4 harmonic 42.04 92.16 # SOURCE3 3 1.6519 - angle_coeff @angle:hs-sh-s6 harmonic 42.91 93.83 # SOURCE3 3 1.2561 - angle_coeff @angle:hs-sh-sh harmonic 42.80 99.07 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-ss harmonic 42.59 99.17 # SOURCE3 3 0.2457 - angle_coeff @angle:br-ss-br harmonic 67.00 102.92 # SOURCE3 1 0.0000 - angle_coeff @angle:br-ss-c3 harmonic 63.06 99.03 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-ss-c1 harmonic 66.30 98.30 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-ss-c3 harmonic 62.89 99.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ss-c2 harmonic 63.71 99.56 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-c3 harmonic 61.87 100.37 # SOURCE4 100 2.3280 - angle_coeff @angle:c2-ss-cy harmonic 65.30 88.61 # SOURCE4 27 0.4481 - angle_coeff @angle:c2-ss-n2 harmonic 64.45 106.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-na harmonic 65.02 100.51 # SOURCE3 6 6.9702 - angle_coeff @angle:c2-ss-os harmonic 69.78 89.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-ss harmonic 64.78 92.26 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-c3 harmonic 60.63 99.92 # SOURCE3 14 2.0723 - angle_coeff @angle:c3-ss-ca harmonic 60.80 102.12 # SOURCE4 161 1.3084 - angle_coeff @angle:c3-ss-cc harmonic 61.74 100.75 # CORR 87 - angle_coeff @angle:c3-ss-cd harmonic 61.74 100.75 # CORR 87 - angle_coeff @angle:c3-ss-cl harmonic 56.40 99.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-ss-cy harmonic 61.94 94.32 # SOURCE4 62 0.3646 - angle_coeff @angle:c3-ss-f harmonic 63.40 97.49 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-i harmonic 56.03 100.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-n1 harmonic 65.93 98.44 # HF/6-31G* 1 - angle_coeff @angle:c3-ss-n2 harmonic 65.94 96.42 # SOURCE3 5 1.3604 - angle_coeff @angle:c3-ss-n3 harmonic 64.10 98.83 # SOURCE3 3 0.2909 - angle_coeff @angle:c3-ss-n harmonic 63.71 100.30 # SOURCE3 4 0.6579 - angle_coeff @angle:c3-ss-n4 harmonic 62.94 97.79 # SOURCE3 3 0.2002 - angle_coeff @angle:c3-ss-na harmonic 63.51 100.14 # SOURCE3 12 1.7415 - angle_coeff @angle:c3-ss-nh harmonic 63.75 100.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-no harmonic 62.40 98.62 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-o harmonic 64.67 106.60 # SOURCE3 2 1.6714 - angle_coeff @angle:c3-ss-oh harmonic 65.29 98.28 # SOURCE3 2 1.4326 - angle_coeff @angle:c3-ss-os harmonic 64.97 98.21 # SOURCE3 4 1.7097 - angle_coeff @angle:c3-ss-p2 harmonic 80.22 98.41 # SOURCE3 8 0.9454 - angle_coeff @angle:c3-ss-p3 harmonic 76.29 98.70 # SOURCE3 3 0.0356 - angle_coeff @angle:c3-ss-p4 harmonic 76.93 98.16 # SOURCE3 4 0.1361 - angle_coeff @angle:c3-ss-p5 harmonic 75.86 100.22 # SOURCE4 23 1.1410 - angle_coeff @angle:c3-ss-s4 harmonic 60.11 96.37 # SOURCE3 3 0.0202 - angle_coeff @angle:c3-ss-s harmonic 59.94 101.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-s6 harmonic 60.94 96.76 # SOURCE3 3 1.5680 - angle_coeff @angle:c3-ss-sh harmonic 60.36 101.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-ss harmonic 60.34 103.10 # SOURCE4 70 1.3377 - angle_coeff @angle:ca-ss-ca harmonic 62.76 98.71 # SOURCE4 97 1.2321 - angle_coeff @angle:ca-ss-cc harmonic 66.53 89.47 # CORR 134 - angle_coeff @angle:ca-ss-cd harmonic 66.53 89.47 # CORR 134 - angle_coeff @angle:ca-ss-cl harmonic 56.45 101.05 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-n harmonic 65.76 97.16 # SOURCE3 1 - angle_coeff @angle:ca-ss-na harmonic 64.76 99.32 # SOURCE3 1 - angle_coeff @angle:ca-ss-nc harmonic 69.21 94.76 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-nd harmonic 69.21 94.76 # SOURCE3 1 same_as_ca-ss-nc - angle_coeff @angle:ca-ss-ss harmonic 60.39 104.90 # SOURCE4 19 0.8743 - angle_coeff @angle:c-ss-c2 harmonic 65.63 92.43 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-c3 harmonic 61.48 100.29 # SOURCE3 5 2.2127 - angle_coeff @angle:c-ss-c harmonic 62.20 101.40 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-cc harmonic 65.61 92.43 # SOURCE4 14 2.3600 - angle_coeff @angle:cc-ss-cc harmonic 67.01 89.91 # SOURCE3 11 2.2164 - angle_coeff @angle:cc-ss-cd harmonic 67.07 89.74 # SOURCE4 49 0.7509 - angle_coeff @angle:cc-ss-n harmonic 66.42 97.16 # SOURCE3 1 same_as_cd-ss-n - angle_coeff @angle:cc-ss-na harmonic 65.39 99.33 # SOURCE3 18 same_as_cd-ss-na - angle_coeff @angle:cc-ss-nc harmonic 70.31 94.08 # CORR 13 - angle_coeff @angle:cc-ss-os harmonic 66.48 98.81 # SOURCE3 2 2.1583 - angle_coeff @angle:cc-ss-ss harmonic 63.91 94.76 # CORR 13 - angle_coeff @angle:cd-ss-cd harmonic 67.01 89.91 # SOURCE3 11 2.2164 - angle_coeff @angle:cd-ss-n harmonic 66.42 97.16 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-ss-na harmonic 65.39 99.33 # SOURCE3 18 2.5847 - angle_coeff @angle:cd-ss-nd harmonic 70.31 94.08 # CORR 13 - angle_coeff @angle:cd-ss-os harmonic 66.48 98.81 # SOURCE3 2 same_as_cc-ss-os - angle_coeff @angle:cd-ss-ss harmonic 63.91 94.76 # CORR 13 - angle_coeff @angle:cl-ss-cl harmonic 52.39 103.37 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-ss-cx harmonic 87.49 48.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-f harmonic 66.18 98.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-ss harmonic 59.85 108.30 # SOURCE2 1 0.0000 - angle_coeff @angle:i-ss-i harmonic 58.15 106.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-ss-n1 harmonic 73.07 96.96 # HF/6-31G* 1 - angle_coeff @angle:n2-ss-n2 harmonic 71.12 96.75 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-ss-n3 harmonic 66.50 102.34 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-ss-n4 harmonic 63.55 101.19 # SOURCE3 1 0.0000 - angle_coeff @angle:na-ss-na harmonic 65.92 102.81 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-ss-nc harmonic 75.03 97.94 # CORR 9 - angle_coeff @angle:nd-ss-nd harmonic 75.03 97.94 # CORR 9 - angle_coeff @angle:nh-ss-nh harmonic 65.30 107.89 # SOURCE3 1 0.0000 - angle_coeff @angle:n-ss-n harmonic 66.45 103.10 # SOURCE3 1 0.0000 - angle_coeff @angle:no-ss-no harmonic 61.43 106.43 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-ss-oh harmonic 68.23 104.25 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-o harmonic 69.80 119.30 # SOURCE2 1 0.0000 - angle_coeff @angle:o-ss-p5 harmonic 78.64 106.41 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-s6 harmonic 62.35 105.39 # SOURCE3 1 - angle_coeff @angle:os-ss-os harmonic 67.76 102.99 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-ss harmonic 62.04 112.70 # SOURCE2 1 0.0000 - angle_coeff @angle:p2-ss-p2 harmonic 105.52 99.52 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-ss-p3 harmonic 96.77 101.67 # SOURCE3 1 - angle_coeff @angle:p5-ss-p5 harmonic 103.25 89.83 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s4 harmonic 60.86 96.08 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s6 harmonic 59.93 101.26 # SOURCE3 1 - angle_coeff @angle:s6-ss-s6 harmonic 60.46 101.81 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-sh harmonic 60.28 107.54 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-ss harmonic 60.81 106.53 # SOURCE3 1 - angle_coeff @angle:s-ss-s harmonic 57.67 115.04 # SOURCE3 1 - angle_coeff @angle:ss-ss-ss harmonic 60.44 108.76 # SOURCE4 8 0.2385 - angle_coeff @angle:c3-sx-ca harmonic 61.85 96.41 # SOURCE4 13 0.3130 - angle_coeff @angle:c3-sx-cc harmonic 62.52 95.11 # SOURCE4 17 0.6557 - angle_coeff @angle:c3-sx-ce harmonic 62.82 94.95 # SOURCE3 3 0.0007 - angle_coeff @angle:c3-sx-cf harmonic 62.82 94.95 # SOURCE3 3 same_as_c3-sx-ce - angle_coeff @angle:c3-sx-ne harmonic 65.33 90.06 # SOURCE3 5 1.9627 - angle_coeff @angle:c3-sx-nf harmonic 65.33 90.06 # SOURCE3 5 same_as_c3-sx-ne - angle_coeff @angle:c3-sx-o harmonic 64.94 107.88 # SOURCE3 30 0.8721 - angle_coeff @angle:c3-sx-pe harmonic 76.99 94.32 # SOURCE3 7 0.5547 - angle_coeff @angle:c3-sx-pf harmonic 76.99 94.32 # SOURCE3 7 same_as_c3-sx-pe - angle_coeff @angle:c3-sx-px harmonic 74.26 96.46 # SOURCE3 3 1.3351 - angle_coeff @angle:c3-sx-py harmonic 74.13 95.67 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sx-sx harmonic 57.22 91.47 # SOURCE3 4 1.9919 - angle_coeff @angle:c3-sx-sy harmonic 58.71 95.47 # SOURCE3 3 2.8422 - angle_coeff @angle:ca-sx-ca harmonic 61.97 95.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-sx-o harmonic 64.82 106.89 # SOURCE4 25 0.5562 - angle_coeff @angle:c-sx-c3 harmonic 62.01 92.71 # SOURCE3 3 0.3095 - angle_coeff @angle:c-sx-c harmonic 62.83 86.85 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sx-o harmonic 65.92 104.49 # SOURCE4 17 1.7759 - angle_coeff @angle:ce-sx-ce harmonic 63.02 94.96 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sx-o harmonic 65.38 107.47 # SOURCE3 5 0.3128 - angle_coeff @angle:cf-sx-cf harmonic 63.02 94.96 # SOURCE3 1 same_as_ce-sx-ce - angle_coeff @angle:cf-sx-o harmonic 65.38 107.47 # SOURCE3 5 same_as_ce-sx-o - angle_coeff @angle:c-sx-o harmonic 63.47 106.17 # SOURCE3 5 0.9477 - angle_coeff @angle:ne-sx-ne harmonic 66.37 90.17 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sx-o harmonic 65.36 109.20 # SOURCE3 7 1.4542 - angle_coeff @angle:nf-sx-nf harmonic 66.37 90.17 # SOURCE3 1 same_as_ne-sx-ne - angle_coeff @angle:nf-sx-o harmonic 65.36 109.20 # SOURCE3 7 same_as_ne-sx-o - angle_coeff @angle:o-sx-pe harmonic 77.00 106.43 # SOURCE3 9 2.8345 - angle_coeff @angle:o-sx-pf harmonic 77.00 106.43 # SOURCE3 9 same_as_o-sx-pe - angle_coeff @angle:o-sx-px harmonic 75.16 104.77 # SOURCE3 3 1.9810 - angle_coeff @angle:o-sx-py harmonic 73.10 109.13 # SOURCE3 7 5.6840 - angle_coeff @angle:o-sx-sx harmonic 55.68 104.65 # SOURCE3 6 3.0524 - angle_coeff @angle:o-sx-sy harmonic 59.44 103.41 # SOURCE3 5 0.9618 - angle_coeff @angle:pe-sx-pe harmonic 99.19 92.62 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-sx-pf harmonic 99.19 92.62 # SOURCE3 1 same_as_pe-sx-pe - angle_coeff @angle:py-sx-py harmonic 110.11 69.23 # SOURCE3 3 17.4143 - angle_coeff @angle:sx-sx-sx harmonic 58.65 84.90 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sx-sy harmonic 59.25 93.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sy-ca harmonic 60.74 103.86 # SOURCE4 54 0.3180 - angle_coeff @angle:c3-sy-cc harmonic 61.24 102.19 # SOURCE4 12 1.5324 - angle_coeff @angle:c3-sy-ce harmonic 60.79 103.81 # SOURCE3 3 0.3368 - angle_coeff @angle:c3-sy-cf harmonic 60.79 103.81 # SOURCE3 3 same_as_c3-sy-ce - angle_coeff @angle:c3-sy-ne harmonic 63.01 103.12 # SOURCE3 5 4.1882 - angle_coeff @angle:c3-sy-nf harmonic 63.01 103.12 # SOURCE3 5 same_as_c3-sy-ne - angle_coeff @angle:c3-sy-o harmonic 65.97 108.48 # SOURCE3 62 0.8576 - angle_coeff @angle:c3-sy-pe harmonic 71.79 106.03 # SOURCE3 6 2.6117 - angle_coeff @angle:c3-sy-pf harmonic 71.79 106.03 # SOURCE3 6 same_as_c3-sy-pe - angle_coeff @angle:c3-sy-px harmonic 71.71 103.62 # SOURCE3 3 0.7078 - angle_coeff @angle:c3-sy-py harmonic 73.48 103.39 # SOURCE3 3 0.4563 - angle_coeff @angle:c3-sy-sx harmonic 56.27 104.64 # SOURCE3 3 4.6276 - angle_coeff @angle:c3-sy-sy harmonic 57.43 100.78 # SOURCE3 4 1.1633 - angle_coeff @angle:ca-sy-ca harmonic 60.65 104.04 # SOURCE4 25 2.0762 - angle_coeff @angle:ca-sy-cc harmonic 60.36 105.09 # SOURCE4 5 0.3628 - angle_coeff @angle:ca-sy-n3 harmonic 64.10 102.48 # SOURCE4 180 1.0802 - angle_coeff @angle:ca-sy-n harmonic 62.89 105.45 # SOURCE4 51 1.1497 - angle_coeff @angle:ca-sy-ne harmonic 62.86 103.47 # SOURCE4 11 1.6071 - angle_coeff @angle:ca-sy-nh harmonic 62.86 105.59 # SOURCE4 78 1.5805 - angle_coeff @angle:ca-sy-o harmonic 65.84 108.73 # SOURCE3 26 1.2638 - angle_coeff @angle:ca-sy-oh harmonic 65.64 101.25 # SOURCE4 23 0.9100 - angle_coeff @angle:ca-sy-os harmonic 67.64 92.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c-sy-c3 harmonic 60.09 101.25 # SOURCE3 3 1.1850 - angle_coeff @angle:c-sy-c harmonic 59.23 99.81 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sy-n3 harmonic 64.10 102.54 # CORR 30 - angle_coeff @angle:cc-sy-o harmonic 66.17 107.71 # CORR 100 - angle_coeff @angle:cd-sy-n3 harmonic 64.10 102.54 # CORR 30 - angle_coeff @angle:cd-sy-nh harmonic 65.53 97.20 # SOURCE4 6 0.2429 - angle_coeff @angle:cd-sy-o harmonic 66.17 107.71 # CORR 100 - angle_coeff @angle:ce-sy-ce harmonic 61.09 102.78 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sy-o harmonic 66.35 107.25 # SOURCE3 10 0.5477 - angle_coeff @angle:cf-sy-cf harmonic 61.09 102.78 # SOURCE3 1 same_as_ce-sy-ce - angle_coeff @angle:cf-sy-o harmonic 66.35 107.25 # SOURCE3 10 same_as_ce-sy-o - angle_coeff @angle:c-sy-o harmonic 64.07 107.23 # SOURCE3 10 0.8425 - angle_coeff @angle:f-sy-o harmonic 63.64 105.60 # SOURCE4 7 0.2000 - angle_coeff @angle:n2-sy-o harmonic 61.16 123.53 # SOURCE4 6 1.2388 - angle_coeff @angle:n3-sy-ne harmonic 66.36 102.40 # SOURCE4 5 1.3390 - angle_coeff @angle:n3-sy-o harmonic 70.45 107.11 # SOURCE4 375 1.1257 - angle_coeff @angle:na-sy-na harmonic 67.74 98.04 # SOURCE3 1 - angle_coeff @angle:nc-sy-nc harmonic 75.24 98.04 # SOURCE3 2 - angle_coeff @angle:nd-sy-nd harmonic 75.24 98.04 # SOURCE3 2 - angle_coeff @angle:ne-sy-ne harmonic 66.58 98.62 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sy-o harmonic 68.89 107.06 # SOURCE3 14 2.2705 - angle_coeff @angle:nf-sy-nf harmonic 66.58 98.62 # SOURCE3 1 same_as_ne-sy-ne - angle_coeff @angle:nf-sy-o harmonic 68.89 107.06 # SOURCE3 14 same_as_ne-sy-o - angle_coeff @angle:nh-sy-o harmonic 70.18 106.38 # SOURCE4 123 1.6517 - angle_coeff @angle:n-sy-o harmonic 69.79 107.50 # SOURCE4 61 1.8720 - angle_coeff @angle:o-sy-o harmonic 72.40 121.88 # SOURCE3 46 0.9495 - angle_coeff @angle:o-sy-oh harmonic 72.26 106.93 # SOURCE3 8 0.7424 - angle_coeff @angle:o-sy-os harmonic 70.39 108.31 # SOURCE4 7 0.1222 - angle_coeff @angle:o-sy-pe harmonic 75.40 106.90 # SOURCE3 12 1.4524 - angle_coeff @angle:o-sy-pf harmonic 75.40 106.90 # SOURCE3 12 same_as_o-sy-pe - angle_coeff @angle:o-sy-px harmonic 74.45 106.17 # SOURCE3 6 0.7059 - angle_coeff @angle:o-sy-py harmonic 76.54 106.67 # SOURCE3 10 0.6478 - angle_coeff @angle:o-sy-sx harmonic 58.62 106.33 # SOURCE3 10 2.0456 - angle_coeff @angle:o-sy-sy harmonic 58.79 106.19 # SOURCE3 12 0.1754 - angle_coeff @angle:py-sy-py harmonic 92.79 104.49 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-sy-sx harmonic 56.74 101.99 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sy-sy harmonic 56.50 103.29 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-cf harmonic 58.18 179.01 # NEW 6 - angle_coeff @angle:c3-c1-ch harmonic 55.79 178.52 # NEW 39 - angle_coeff @angle:nf-c1-s harmonic 57.59 175.81 # NEW 8 - angle_coeff @angle:br-c2-cf harmonic 63.21 121.59 # NEW 7 - angle_coeff @angle:cd-c2-h4 harmonic 49.19 120.33 # NEW 7 - angle_coeff @angle:cd-c2-nh harmonic 69.46 122.96 # NEW 10 - angle_coeff @angle:cd-c2-o harmonic 72.80 123.59 # NEW 6 - angle_coeff @angle:cf-c2-cl harmonic 58.06 123.90 # NEW 11 - angle_coeff @angle:cf-c2-h4 harmonic 49.38 122.29 # NEW 75 - angle_coeff @angle:cf-c2-na harmonic 68.82 123.71 # NEW 6 - angle_coeff @angle:cf-c2-nh harmonic 70.64 120.72 # NEW 93 - angle_coeff @angle:cf-c2-no harmonic 68.45 119.65 # NEW 5 - angle_coeff @angle:cf-c2-o harmonic 73.66 123.08 # NEW 5 - angle_coeff @angle:cf-c2-oh harmonic 70.90 123.27 # NEW 42 - angle_coeff @angle:cf-c2-os harmonic 70.47 122.52 # NEW 51 - angle_coeff @angle:h4-c2-nf harmonic 52.87 119.63 # NEW 10 - angle_coeff @angle:h5-c2-nf harmonic 52.76 119.62 # NEW 17 - angle_coeff @angle:nf-c2-os harmonic 74.86 118.76 # NEW 5 - angle_coeff @angle:nf-c2-ss harmonic 65.41 120.06 # NEW 9 - angle_coeff @angle:n-c2-nf harmonic 70.89 125.38 # NEW 10 - angle_coeff @angle:ca-c3-cf harmonic 63.81 112.33 # NEW 51 - angle_coeff @angle:cd-c3-cx harmonic 63.85 112.55 # NEW 5 - angle_coeff @angle:c-c3-cf harmonic 64.02 111.98 # NEW 16 - angle_coeff @angle:cd-c3-hx harmonic 47.17 111.02 # NEW 9 - angle_coeff @angle:cd-c3-n2 harmonic 66.85 110.47 # NEW 11 - angle_coeff @angle:cd-c3-n4 harmonic 64.88 115.58 # NEW 6 - angle_coeff @angle:cd-c3-na harmonic 66.43 113.39 # NEW 8 - angle_coeff @angle:cd-c3-p5 harmonic 76.89 116.23 # NEW 6 - angle_coeff @angle:cf-c3-cf harmonic 64.24 111.44 # NEW 18 - angle_coeff @angle:cf-c3-n harmonic 67.09 110.41 # NEW 6 - angle_coeff @angle:cf-c3-oh harmonic 68.00 111.05 # NEW 17 - angle_coeff @angle:cf-c3-os harmonic 68.64 108.10 # NEW 16 - angle_coeff @angle:cf-c3-ss harmonic 61.87 111.10 # NEW 7 - angle_coeff @angle:cd-ca-cq harmonic 64.63 124.30 # NEW 10 - angle_coeff @angle:cf-ca-na harmonic 67.44 119.85 # NEW 9 - angle_coeff @angle:ch-ca-cq harmonic 65.26 121.53 # NEW 12 - angle_coeff @angle:cl-ca-cq harmonic 58.19 120.31 # NEW 18 - angle_coeff @angle:cq-ca-f harmonic 67.10 119.39 # NEW 16 - angle_coeff @angle:cq-ca-h4 harmonic 48.15 120.03 # NEW 27 - angle_coeff @angle:cq-ca-na harmonic 72.91 108.79 # NEW 165 - angle_coeff @angle:cq-ca-nb harmonic 68.56 123.72 # NEW 50 - angle_coeff @angle:cq-ca-nh harmonic 68.66 121.52 # NEW 11 - angle_coeff @angle:cq-ca-oh harmonic 69.26 120.96 # NEW 12 - angle_coeff @angle:cq-ca-ss harmonic 63.87 112.75 # NEW 8 - angle_coeff @angle:ca-c-nf harmonic 67.74 114.39 # NEW 5 - angle_coeff @angle:br-cd-c harmonic 63.98 115.68 # NEW 8 - angle_coeff @angle:br-cd-cd harmonic 61.82 124.89 # NEW 8 - angle_coeff @angle:br-cd-cc harmonic 62.26 124.56 # NEW 32 - angle_coeff @angle:br-cd-na harmonic 64.60 121.42 # NEW 6 - angle_coeff @angle:ca-cd-cf harmonic 62.51 127.87 # NEW 11 - angle_coeff @angle:ca-cd-nh harmonic 67.46 122.45 # NEW 9 - angle_coeff @angle:cd-c-cf harmonic 64.64 115.68 # NEW 6 - angle_coeff @angle:cd-cd-f harmonic 66.35 119.41 # NEW 7 - angle_coeff @angle:c-cd-ch harmonic 64.98 118.14 # NEW 7 - angle_coeff @angle:cd-cd-sy harmonic 59.22 128.36 # NEW 8 - angle_coeff @angle:cc-cd-f harmonic 67.42 121.08 # NEW 28 - angle_coeff @angle:cc-cd-no harmonic 65.78 128.95 # NEW 117 - angle_coeff @angle:c-cd-f harmonic 66.16 116.87 # NEW 16 - angle_coeff @angle:ch-cd-na harmonic 67.51 122.35 # NEW 5 - angle_coeff @angle:ch-cd-ss harmonic 62.33 120.70 # NEW 12 - angle_coeff @angle:cd-c-h4 harmonic 47.13 115.45 # NEW 5 - angle_coeff @angle:cl-cd-na harmonic 59.37 121.61 # NEW 12 - angle_coeff @angle:cl-cd-ss harmonic 58.09 119.85 # NEW 11 - angle_coeff @angle:c-cd-nf harmonic 67.11 119.88 # NEW 6 - angle_coeff @angle:cd-c-s harmonic 61.67 127.94 # NEW 12 - angle_coeff @angle:cd-c-ss harmonic 63.47 112.52 # NEW 10 - angle_coeff @angle:cx-cd-nc harmonic 65.61 127.75 # NEW 12 - angle_coeff @angle:cx-cd-os harmonic 67.94 118.08 # NEW 10 - angle_coeff @angle:cc-c-cx harmonic 63.88 117.46 # NEW 13 - angle_coeff @angle:cc-c-nc harmonic 68.65 113.75 # NEW 14 - angle_coeff @angle:cf-c-cx harmonic 63.95 116.25 # NEW 6 - angle_coeff @angle:cf-c-h4 harmonic 46.93 114.88 # NEW 19 - angle_coeff @angle:cf-c-ss harmonic 63.94 110.39 # NEW 5 - angle_coeff @angle:na-cd-no harmonic 68.48 124.90 # NEW 48 - angle_coeff @angle:na-cd-oh harmonic 73.25 117.26 # NEW 16 - angle_coeff @angle:na-cd-sx harmonic 63.25 117.04 # NEW 13 - angle_coeff @angle:na-cd-sy harmonic 63.13 120.55 # NEW 7 - angle_coeff @angle:nd-cd-no harmonic 69.31 121.54 # NEW 7 - angle_coeff @angle:nc-cd-nc harmonic 70.88 128.17 # NEW 7 - angle_coeff @angle:nc-cd-nf harmonic 69.29 129.66 # NEW 7 - angle_coeff @angle:nc-cd-no harmonic 69.90 122.68 # NEW 16 - angle_coeff @angle:nc-cd-sh harmonic 62.75 124.92 # NEW 5 - angle_coeff @angle:nc-cd-sx harmonic 60.81 127.60 # NEW 14 - angle_coeff @angle:nc-cd-sy harmonic 62.75 123.08 # NEW 13 - angle_coeff @angle:nf-cd-ss harmonic 65.39 116.99 # NEW 7 - angle_coeff @angle:n-cd-n2 harmonic 74.78 114.48 # NEW 15 - angle_coeff @angle:no-cd-os harmonic 71.01 117.59 # NEW 62 - angle_coeff @angle:no-cd-ss harmonic 63.76 121.10 # NEW 10 - angle_coeff @angle:ca-cc-cf harmonic 65.09 125.10 # NEW 9 - angle_coeff @angle:ca-cc-na harmonic 67.03 123.45 # NEW 39 - angle_coeff @angle:cd-cc-cg harmonic 64.92 126.05 # NEW 30 - angle_coeff @angle:cd-cc-cy harmonic 63.93 122.13 # NEW 10 - angle_coeff @angle:cd-cc-nd harmonic 69.42 123.82 # NEW 14 - angle_coeff @angle:cc-cc-cy harmonic 63.17 120.93 # NEW 6 - angle_coeff @angle:cf-cc-nc harmonic 68.22 124.90 # NEW 5 - angle_coeff @angle:c-cc-h4 harmonic 46.77 118.19 # NEW 8 - angle_coeff @angle:na-cc-nh harmonic 72.43 116.98 # NEW 46 - angle_coeff @angle:na-cc-ss harmonic 67.07 111.46 # NEW 20 - angle_coeff @angle:nc-cc-nc harmonic 69.47 125.58 # NEW 13 - angle_coeff @angle:oh-cc-os harmonic 75.54 111.61 # NEW 6 - angle_coeff @angle:c2-cf-cl harmonic 57.87 119.51 # NEW 24 - angle_coeff @angle:c2-cf-h4 harmonic 48.64 125.58 # NEW 11 - angle_coeff @angle:c2-cf-n1 harmonic 72.67 117.85 # NEW 7 - angle_coeff @angle:c2-cf-na harmonic 69.29 119.19 # NEW 5 - angle_coeff @angle:c2-cf-oh harmonic 70.32 123.78 # NEW 10 - angle_coeff @angle:c3-cf-ch harmonic 63.79 118.48 # NEW 8 - angle_coeff @angle:c3-cf-ne harmonic 67.26 120.75 # NEW 6 - angle_coeff @angle:c3-cf-nh harmonic 65.76 119.90 # NEW 5 - angle_coeff @angle:ca-cf-cf harmonic 63.84 119.62 # NEW 14 - angle_coeff @angle:ca-cf-cl harmonic 57.99 114.22 # NEW 6 - angle_coeff @angle:ca-cf-h4 harmonic 46.71 116.86 # NEW 74 - angle_coeff @angle:ca-cf-nh harmonic 67.87 115.51 # NEW 93 - angle_coeff @angle:ca-cf-os harmonic 68.60 115.58 # NEW 8 - angle_coeff @angle:ca-cf-ss harmonic 61.21 117.73 # NEW 5 - angle_coeff @angle:c-cf-ca harmonic 63.79 117.98 # NEW 8 - angle_coeff @angle:cd-cf-cc harmonic 63.28 130.36 # NEW 5 - angle_coeff @angle:c-cf-cf harmonic 63.46 120.89 # NEW 16 - angle_coeff @angle:c-cf-ch harmonic 64.57 118.32 # NEW 15 - angle_coeff @angle:cd-cf-h4 harmonic 47.52 115.40 # NEW 29 - angle_coeff @angle:c-cf-cl harmonic 57.67 115.40 # NEW 6 - angle_coeff @angle:cd-cf-nh harmonic 67.31 119.17 # NEW 8 - angle_coeff @angle:c-cf-cy harmonic 72.72 88.22 # NEW 19 - angle_coeff @angle:cf-cf-cl harmonic 57.29 117.93 # NEW 12 - angle_coeff @angle:cf-cf-oh harmonic 69.29 116.89 # NEW 11 - angle_coeff @angle:ce-cf-cy harmonic 60.53 137.74 # NEW 13 - angle_coeff @angle:ce-cf-h4 harmonic 49.02 123.76 # NEW 5 - angle_coeff @angle:ce-cf-n1 harmonic 72.03 120.03 # NEW 6 - angle_coeff @angle:ce-cf-nh harmonic 69.48 121.52 # NEW 12 - angle_coeff @angle:ch-cf-n2 harmonic 69.59 121.43 # NEW 6 - angle_coeff @angle:c-cf-oh harmonic 68.34 117.92 # NEW 5 - angle_coeff @angle:c-cf-os harmonic 69.09 113.78 # NEW 21 - angle_coeff @angle:h4-cf-n1 harmonic 52.58 116.36 # NEW 7 - angle_coeff @angle:h4-cf-nf harmonic 49.72 115.81 # NEW 7 - angle_coeff @angle:n2-cf-os harmonic 74.58 118.13 # NEW 6 - angle_coeff @angle:n2-cf-ss harmonic 64.40 117.23 # NEW 6 - angle_coeff @angle:nf-cf-nh harmonic 71.89 112.91 # NEW 12 - angle_coeff @angle:ne-cf-nh harmonic 73.31 118.13 # NEW 6 - angle_coeff @angle:ca-ce-cd harmonic 62.70 130.80 # NEW 12 - angle_coeff @angle:c-ce-cc harmonic 64.25 117.76 # NEW 10 - angle_coeff @angle:c-ce-n2 harmonic 70.16 114.88 # NEW 5 - angle_coeff @angle:h4-ce-nf harmonic 52.29 120.21 # NEW 6 - angle_coeff @angle:c1-ch-cd harmonic 56.97 178.60 # NEW 6 - angle_coeff @angle:ch-cg-cg harmonic 58.68 179.67 # NEW 7 - angle_coeff @angle:n-c-nf harmonic 74.43 110.37 # NEW 10 - angle_coeff @angle:ca-cq-na harmonic 68.78 119.43 # NEW 21 - angle_coeff @angle:nb-cq-nb harmonic 71.31 125.72 # NEW 5 - angle_coeff @angle:cd-cx-hc harmonic 47.37 113.84 # NEW 15 - angle_coeff @angle:cf-cy-h2 harmonic 45.50 117.25 # NEW 17 - angle_coeff @angle:cf-cy-n harmonic 74.69 88.02 # NEW 14 - angle_coeff @angle:cf-cy-ss harmonic 58.47 121.33 # NEW 13 - angle_coeff @angle:cd-n2-na harmonic 73.01 108.92 # NEW 9 - angle_coeff @angle:cd-n2-nh harmonic 70.37 118.47 # NEW 6 - angle_coeff @angle:c3-n4-cd harmonic 62.84 111.09 # NEW 7 - angle_coeff @angle:c3-na-cq harmonic 63.76 119.46 # NEW 7 - angle_coeff @angle:ca-na-cq harmonic 65.88 120.96 # NEW 20 - angle_coeff @angle:cd-na-cf harmonic 63.05 126.61 # NEW 8 - angle_coeff @angle:cq-nb-nb harmonic 68.79 121.11 # NEW 12 - angle_coeff @angle:c-n-cf harmonic 62.21 131.83 # NEW 146 - angle_coeff @angle:ca-nc-nd harmonic 73.55 108.41 # NEW 9 - angle_coeff @angle:c2-nf-ch harmonic 68.36 123.58 # NEW 12 - angle_coeff @angle:c-nf-sy harmonic 61.66 116.05 # NEW 6 - angle_coeff @angle:c3-nh-ce harmonic 63.47 119.92 # NEW 20 - angle_coeff @angle:cd-nh-n2 harmonic 68.23 119.66 # NEW 5 - angle_coeff @angle:cd-nh-sy harmonic 61.22 122.91 # NEW 23 - angle_coeff @angle:cf-nh-sy harmonic 63.58 112.97 # NEW 7 - angle_coeff @angle:hn-n-nd harmonic 50.74 115.24 # NEW 10 - angle_coeff @angle:cd-no-o harmonic 70.34 117.52 # NEW 198 - angle_coeff @angle:n3-py-nf harmonic 41.93 108.44 # NEW 12 - angle_coeff @angle:cd-s6-o harmonic 70.23 103.63 # NEW 9 - angle_coeff @angle:cd-sh-hs harmonic 46.41 95.38 # NEW 8 - angle_coeff @angle:c-ss-cd harmonic 65.61 92.43 # NEW 14 - angle_coeff @angle:c3-sx-cd harmonic 62.52 95.11 # NEW 17 - angle_coeff @angle:cd-sx-o harmonic 65.92 104.49 # NEW 17 - angle_coeff @angle:c3-sy-cd harmonic 61.24 102.19 # NEW 12 - angle_coeff @angle:ca-sy-cd harmonic 60.36 105.09 # NEW 5 - angle_coeff @angle:ca-sy-nf harmonic 62.86 103.47 # NEW 11 - angle_coeff @angle:cc-sy-nh harmonic 65.53 97.20 # NEW 6 - angle_coeff @angle:n3-sy-nf harmonic 66.36 102.40 # NEW 5 - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw - @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow - @angle:br-c1-br @atom:br @atom:c1 @atom:br - @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 - @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 - @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 - @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 - @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca - @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl - @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f - @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha - @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc - @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i - @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 - @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 - @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 - @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 - @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n - @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na - @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh - @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no - @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o - @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh - @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os - @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 - @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 - @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 - @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 - @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 - @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 - @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s - @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh - @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss - @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 - @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce - @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 - @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o - @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 - @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 - @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg - 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@angle:c2-c2-na @atom:c2 @atom:c2 @atom:na - @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh - @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no - @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o - @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh - @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os - @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2 - @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3 - @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4 - @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5 - @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4 - @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6 - @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s - @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh - @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss - @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3 - @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc - @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd - @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce - @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf - @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4 - @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha - @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc - 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@angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4 - @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha - @angle:ce-c2-na @atom:ce @atom:c2 @atom:na - @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh - @angle:ce-c2-no @atom:ce @atom:c2 @atom:no - @angle:ce-c2-o @atom:ce @atom:c2 @atom:o - @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh - @angle:ce-c2-os @atom:ce @atom:c2 @atom:os - @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha - @angle:c-c2-ha @atom:c @atom:c2 @atom:ha - @angle:c-c2-hc @atom:c @atom:c2 @atom:hc - @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl - @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4 - @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha - @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha - @angle:f-c2-f @atom:f @atom:c2 @atom:f - @angle:f-c2-ha @atom:f @atom:c2 @atom:ha - @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2 - @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n - @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na - @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne - @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh - @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no - 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@angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe - @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf - @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2 - @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4 - @angle:ha-c2-s @atom:ha @atom:c2 @atom:s - @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6 - @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh - @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss - @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc - @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2 - @angle:hc-c2-n @atom:hc @atom:c2 @atom:n - @angle:hc-c2-na @atom:hc @atom:c2 @atom:na - @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh - @angle:hc-c2-no @atom:hc @atom:c2 @atom:no - @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh - @angle:hc-c2-os @atom:hc @atom:c2 @atom:os - @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3 - @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5 - @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4 - @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6 - @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh - @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss - @angle:hx-c2-n4 @atom:hx @atom:c2 @atom:n4 - @angle:i-c2-i @atom:i @atom:c2 @atom:i - @angle:n1-c2-n1 @atom:n1 @atom:c2 @atom:n1 - @angle:n2-c2-n2 @atom:n2 @atom:c2 @atom:n2 - @angle:n2-c2-n4 @atom:n2 @atom:c2 @atom:n4 - @angle:n2-c2-na @atom:n2 @atom:c2 @atom:na - @angle:n2-c2-nh @atom:n2 @atom:c2 @atom:nh - @angle:n2-c2-oh @atom:n2 @atom:c2 @atom:oh - @angle:n2-c2-os @atom:n2 @atom:c2 @atom:os - @angle:n2-c2-ss @atom:n2 @atom:c2 @atom:ss - @angle:n3-c2-n3 @atom:n3 @atom:c2 @atom:n3 - @angle:n4-c2-n4 @atom:n4 @atom:c2 @atom:n4 - @angle:n4-c2-ss @atom:n4 @atom:c2 @atom:ss - @angle:na-c2-na @atom:na @atom:c2 @atom:na - @angle:ne-c2-nh @atom:ne @atom:c2 @atom:nh - @angle:ne-c2-os @atom:ne @atom:c2 @atom:os - @angle:ne-c2-ss @atom:ne @atom:c2 @atom:ss - @angle:nf-c2-nh @atom:nf @atom:c2 @atom:nh - @angle:nh-c2-nh @atom:nh @atom:c2 @atom:nh - @angle:nh-c2-oh @atom:nh @atom:c2 @atom:oh - @angle:nh-c2-os @atom:nh @atom:c2 @atom:os - @angle:nh-c2-ss @atom:nh @atom:c2 @atom:ss - @angle:n-c2-n2 @atom:n @atom:c2 @atom:n2 - @angle:n-c2-n @atom:n @atom:c2 @atom:n - @angle:n-c2-na @atom:n @atom:c2 @atom:na - @angle:n-c2-ne @atom:n @atom:c2 @atom:ne - @angle:n-c2-nh @atom:n @atom:c2 @atom:nh - @angle:no-c2-no @atom:no @atom:c2 @atom:no - @angle:n-c2-ss @atom:n @atom:c2 @atom:ss - @angle:oh-c2-oh @atom:oh @atom:c2 @atom:oh - @angle:o-c2-o @atom:o @atom:c2 @atom:o - @angle:o-c2-oh @atom:o @atom:c2 @atom:oh - @angle:o-c2-s @atom:o @atom:c2 @atom:s - @angle:os-c2-os @atom:os @atom:c2 @atom:os - @angle:p2-c2-p2 @atom:p2 @atom:c2 @atom:p2 - @angle:p3-c2-p3 @atom:p3 @atom:c2 @atom:p3 - @angle:p5-c2-p5 @atom:p5 @atom:c2 @atom:p5 - @angle:s4-c2-s4 @atom:s4 @atom:c2 @atom:s4 - @angle:s4-c2-s6 @atom:s4 @atom:c2 @atom:s6 - @angle:s6-c2-s6 @atom:s6 @atom:c2 @atom:s6 - @angle:sh-c2-sh @atom:sh @atom:c2 @atom:sh - @angle:sh-c2-ss @atom:sh @atom:c2 @atom:ss - @angle:s-c2-s @atom:s @atom:c2 @atom:s - @angle:ss-c2-ss @atom:ss @atom:c2 @atom:ss - @angle:br-c3-br @atom:br @atom:c3 @atom:br - @angle:br-c3-c1 @atom:br @atom:c3 @atom:c1 - @angle:br-c3-c3 @atom:br @atom:c3 @atom:c3 - 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@angle:cf-c-h4 @atom:cf @atom:c @atom:h4 - @angle:cf-c-ss @atom:cf @atom:c @atom:ss - @angle:na-cd-no @atom:na @atom:cd @atom:no - @angle:na-cd-oh @atom:na @atom:cd @atom:oh - @angle:na-cd-sx @atom:na @atom:cd @atom:sx - @angle:na-cd-sy @atom:na @atom:cd @atom:sy - @angle:nd-cd-no @atom:nd @atom:cd @atom:no - @angle:nc-cd-nc @atom:nc @atom:cd @atom:nc - @angle:nc-cd-nf @atom:nc @atom:cd @atom:nf - @angle:nc-cd-no @atom:nc @atom:cd @atom:no - @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh - @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx - @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy - @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss - @angle:n-cd-n2 @atom:n @atom:cd @atom:n2 - @angle:no-cd-os @atom:no @atom:cd @atom:os - @angle:no-cd-ss @atom:no @atom:cd @atom:ss - @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf - @angle:ca-cc-na @atom:ca @atom:cc @atom:na - @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg - @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy - @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd - @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy - @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc - @angle:c-cc-h4 @atom:c @atom:cc @atom:h4 - @angle:na-cc-nh @atom:na @atom:cc @atom:nh - @angle:na-cc-ss @atom:na @atom:cc @atom:ss - @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc - @angle:oh-cc-os @atom:oh @atom:cc @atom:os - @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl - @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4 - @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1 - @angle:c2-cf-na @atom:c2 @atom:cf @atom:na - @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh - @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch - @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne - @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh - @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf - @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl - @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4 - @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh - @angle:ca-cf-os @atom:ca @atom:cf @atom:os - @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss - @angle:c-cf-ca @atom:c @atom:cf @atom:ca - @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc - @angle:c-cf-cf @atom:c @atom:cf @atom:cf - @angle:c-cf-ch @atom:c @atom:cf @atom:ch - @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4 - @angle:c-cf-cl @atom:c @atom:cf @atom:cl - @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh - @angle:c-cf-cy @atom:c @atom:cf @atom:cy - @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl - @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh - @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy - @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4 - @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1 - @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh - @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2 - @angle:c-cf-oh @atom:c @atom:cf @atom:oh - @angle:c-cf-os @atom:c @atom:cf @atom:os - @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1 - @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf - @angle:n2-cf-os @atom:n2 @atom:cf @atom:os - @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss - @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh - @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh - @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd - @angle:c-ce-cc @atom:c @atom:ce @atom:cc - @angle:c-ce-n2 @atom:c @atom:ce @atom:n2 - @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf - @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd - @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg - @angle:n-c-nf @atom:n @atom:c @atom:nf - @angle:ca-cq-na @atom:ca @atom:cq @atom:na - @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb - @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc - @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2 - @angle:cf-cy-n @atom:cf @atom:cy @atom:n - @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss - @angle:cd-n2-na @atom:cd @atom:n2 @atom:na - @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh - @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd - @angle:c3-na-cq @atom:c3 @atom:na @atom:cq - @angle:ca-na-cq @atom:ca @atom:na @atom:cq - @angle:cd-na-cf @atom:cd @atom:na @atom:cf - @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb - @angle:c-n-cf @atom:c @atom:n @atom:cf - @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd - @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch - @angle:c-nf-sy @atom:c @atom:nf @atom:sy - @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce - @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2 - @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy - @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy - @angle:hn-n-nd @atom:hn @atom:n @atom:nd - @angle:cd-no-o @atom:cd @atom:no @atom:o - @angle:n3-py-nf @atom:n3 @atom:py @atom:nf - @angle:cd-s6-o @atom:cd @atom:s6 @atom:o - @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs - @angle:c-ss-cd @atom:c @atom:ss @atom:cd - @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd - @angle:cd-sx-o @atom:cd @atom:sx @atom:o - @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd - @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd - @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf - @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh - @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf - } # (end of Angles By Type) - - write_once("In Settings") { - dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X - dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 - dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) - dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X - dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 # - dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X - dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 # - dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 # - dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 # - dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 # - dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 # - dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 # - dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 # - dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 # - dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 # - dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 - dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 # - dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 # - dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 # - dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 # - dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 # - dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 # - dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 # - dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 # - dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 # - dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 # - dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 # - dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 - dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X - dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 # - dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X - dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 # - dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X - dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 # - dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 # - dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X - dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 # - dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X - dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 # - dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 # - dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 # - dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 # - dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 # - dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 # - dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 # - dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 # - dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 # - dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 # - dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 # - dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 # - dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 # - dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 # - dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 # - dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 # - dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 # - dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 # - dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 # - dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 # - dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 # - dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 # - dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 # - dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 # - dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 # - dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 # - dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 # - dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 # - dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 # - dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 # - dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 # - dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 # - dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 # - dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 # - dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 # - dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 # - dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 # - dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 # - dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 # - dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 # - dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 # - dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 # - dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 # - dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 # - dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 # - dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 # - dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 # - dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 # - dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 # - dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 # - dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 # - dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 # - dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 # - dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 # - dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 # - dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 # - dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 # - dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 # - dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 # - dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 # - dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 # - dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 # - dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 # - dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 # - dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 # - dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 # - dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 # - dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 # - dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 # - dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 # - dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 # - dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 # - dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 # - dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 # - dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 # - dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 # - dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 # - dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 # - dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 # - dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 # - dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 # - dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 # - dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 # - dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 # - dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 # - dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 # - dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 # - dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 # - dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 # - dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 # - dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 # - dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 # - dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 # - dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 # - dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 # - dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 # - dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 # - dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 # - dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 # - dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 # - dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 # - dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 # - dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 # - dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 # - dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 # - dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 # - dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 # - dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 # - dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 # - dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 # - dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 # - dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 # - dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 # - dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 # - dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW - dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0 # - dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0 # - dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0 # - dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0 # - dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0 # - dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.5 4 180.0 0.15 3 180.0 0.53 1 0.0 # phi,psi,parm94 - dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0 # phi,psi,parm94 - dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0 # - dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # - dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0 # - dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.38 3 180.0 1.15 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0 # - dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK - dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* - @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* - @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* - @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* - @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* - @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* - @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* - @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* - @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* - @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* - @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* - @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* - @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* - @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* - @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* - @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* - @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* - @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* - @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* - @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* - @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* - @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* - @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* - @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* - @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* - @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* - @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* - @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* - @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* - @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* - @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* - @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* - @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* - @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* - @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* - @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* - @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* - @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* - @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* - @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* - @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* - @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* - @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* - @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* - @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* - @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* - @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:* - @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:* - @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:* - @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:* - @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:* - @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:* - @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:* - @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:* - @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:* - @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:* - @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:* - @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:* - @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:* - @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:* - @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:* - @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:* - @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:* - @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:* - @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:* - @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:* - @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:* - @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:* - @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:* - @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:* - @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:* - @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:* - @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:* - @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:* - @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:* - @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:* - @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:* - @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:* - @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:* - @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:* - @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:* - @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:* - @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:* - @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:* - @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:* - @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:* - @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:* - @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:* - @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:* - @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:* - @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:* - @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:* - @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:* - @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:* - @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:* - @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:* - @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:* - @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:* - @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:* - @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:* - @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:* - @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:* - @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:* - @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:* - @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:* - @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:* - @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:* - @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:* - @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:* - @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:* - @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:* - @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:* - @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:* - @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:* - @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:* - @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:* - @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:* - @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:* - @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:* - @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:* - @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:* - @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:* - @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:* - @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:* - @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:* - @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:* - @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:* - @dihedral:X-c2-pd-X @atom:* @atom:c2 @atom:pd @atom:* - @dihedral:X-cc-pc-X @atom:* @atom:cc @atom:pc @atom:* - @dihedral:X-cc-pd-X @atom:* @atom:cc @atom:pd @atom:* - @dihedral:X-cd-pc-X @atom:* @atom:cd @atom:pc @atom:* - @dihedral:X-cd-pd-X @atom:* @atom:cd @atom:pd @atom:* - @dihedral:X-c2-p3-X @atom:* @atom:c2 @atom:p3 @atom:* - @dihedral:X-c2-p4-X @atom:* @atom:c2 @atom:p4 @atom:* - @dihedral:X-ce-p4-X @atom:* @atom:ce @atom:p4 @atom:* - @dihedral:X-cf-p4-X @atom:* @atom:cf @atom:p4 @atom:* - @dihedral:X-c2-px-X @atom:* @atom:c2 @atom:px @atom:* - @dihedral:X-ce-px-X @atom:* @atom:ce @atom:px @atom:* - @dihedral:X-cf-px-X @atom:* @atom:cf @atom:px @atom:* - @dihedral:X-c2-p5-X @atom:* @atom:c2 @atom:p5 @atom:* - @dihedral:X-ce-p5-X @atom:* @atom:ce @atom:p5 @atom:* - @dihedral:X-cf-p5-X @atom:* @atom:cf @atom:p5 @atom:* - @dihedral:X-c2-py-X @atom:* @atom:c2 @atom:py @atom:* - @dihedral:X-ce-py-X @atom:* @atom:ce @atom:py @atom:* - @dihedral:X-cf-py-X @atom:* @atom:cf @atom:py @atom:* - @dihedral:X-c2-sh-X @atom:* @atom:c2 @atom:sh @atom:* - @dihedral:X-c2-ss-X @atom:* @atom:c2 @atom:ss @atom:* - @dihedral:X-c2-s4-X @atom:* @atom:c2 @atom:s4 @atom:* - @dihedral:X-ce-s4-X @atom:* @atom:ce @atom:s4 @atom:* - @dihedral:X-cf-s4-X @atom:* @atom:cf @atom:s4 @atom:* - @dihedral:X-c2-sx-X @atom:* @atom:c2 @atom:sx @atom:* - @dihedral:X-ce-sx-X @atom:* @atom:ce @atom:sx @atom:* - @dihedral:X-cf-sx-X @atom:* @atom:cf @atom:sx @atom:* - @dihedral:X-c2-s6-X @atom:* @atom:c2 @atom:s6 @atom:* - @dihedral:X-ce-s6-X @atom:* @atom:ce @atom:s6 @atom:* - @dihedral:X-cf-s6-X @atom:* @atom:cf @atom:s6 @atom:* - @dihedral:X-c2-sy-X @atom:* @atom:c2 @atom:sy @atom:* - @dihedral:X-ce-sy-X @atom:* @atom:ce @atom:sy @atom:* - @dihedral:X-cf-sy-X @atom:* @atom:cf @atom:sy @atom:* - @dihedral:X-c3-c3-X @atom:* @atom:c3 @atom:c3 @atom:* - @dihedral:X-cx-cx-X @atom:* @atom:cx @atom:cx @atom:* - @dihedral:X-cy-cy-X @atom:* @atom:cy @atom:cy @atom:* - @dihedral:X-c3-ca-X @atom:* @atom:c3 @atom:ca @atom:* - @dihedral:X-c3-n-X @atom:* @atom:c3 @atom:n @atom:* - @dihedral:X-cx-n-X @atom:* @atom:cx @atom:n @atom:* - @dihedral:X-cy-n-X @atom:* @atom:cy @atom:n @atom:* - @dihedral:X-c3-n2-X @atom:* @atom:c3 @atom:n2 @atom:* - @dihedral:X-c3-ne-X @atom:* @atom:c3 @atom:ne @atom:* - @dihedral:X-c3-nf-X @atom:* @atom:c3 @atom:nf @atom:* - @dihedral:X-c3-n3-X @atom:* @atom:c3 @atom:n3 @atom:* - @dihedral:X-c3-n4-X @atom:* @atom:c3 @atom:n4 @atom:* - @dihedral:X-c3-na-X @atom:* @atom:c3 @atom:na @atom:* - @dihedral:X-c3-nh-X @atom:* @atom:c3 @atom:nh @atom:* - @dihedral:X-c3-no-X @atom:* @atom:c3 @atom:no @atom:* - @dihedral:X-c3-oh-X @atom:* @atom:c3 @atom:oh @atom:* - @dihedral:X-c3-os-X @atom:* @atom:c3 @atom:os @atom:* - @dihedral:X-c3-p2-X @atom:* @atom:c3 @atom:p2 @atom:* - 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@dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca - @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho - @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc - @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 - @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh - @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - } # (end of Dihedrals By Type) - - write_once("In Settings") { - improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes - improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 # - improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 # - improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 # - improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 # - improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 # - improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 # - improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) - improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 # - improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (gaff_imp.py)") { - @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o - @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o - @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha - @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn - @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn - @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn - @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 - @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 - @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 - @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 - @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn - @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o - @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 - @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 - @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc - @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc - @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o - @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh - @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 - @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na - @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 - @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na - @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 - @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 - @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f - @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl - @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br - @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i - @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh - @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 - @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 - @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o - @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 - @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh - @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os - @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 - @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 - @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 - } # (end of Impropers By Type) - - - write_once("In Init") { - # Default styles and settings for AMBER based force-fields: - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - improper_style hybrid cvff - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - - # NOTE: If you do not want to use long-range coulombic forces, - # comment out the two lines above and uncomment this line: - # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - - pair_modify mix arithmetic - special_bonds amber - } - -} - - diff --git a/tools/moltemplate/moltemplate/force_fields/gaff2.lt b/tools/moltemplate/moltemplate/force_fields/gaff2.lt deleted file mode 100644 index 9063b28cb9..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/gaff2.lt +++ /dev/null @@ -1,13357 +0,0 @@ -# This is the 2.1 version of GAFF (April 2016) -#################################################################### -# This moltemplate (LT) file was generated automatically using -# amberparm2lt.sh gaff2.dat GAFF2 > gaff2.lt -#################################################################### -# WARNING: As of 2017-10-03 this file has not yet been tested with -# moltemplate. Please report issues to jewett.aij -at- gmail.com -#################################################################### -# Background information and usage explanation: -# This file contanis a list of atom types and rules for generating bonded -# interactions between these atoms (hopefully) according to AMBER conventions. -# By using the atom types shown below in your own molecules, bonds and angular -# interactions will be automatically generated. -# AMBER (GAFF) force-field parameters will also be assigned to each angle -# interaction (according to these atom types). -# One way to apply the GAFF force field to a particular type of molecule, is -# to use the "inherits" keyword when you define that molecule. For example: -# import("gaff.lt") -# MoleculeType inherits GAFF { -# write_once("Data Atoms") { -# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285 -# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382 -# : : : -# } -# } -#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) -#################################################################### -# Moltemplate can not assign atom charge. You must assign atomic -# charges yourself. (Moltemplate is only a simple text manipulation tool. -# You can do this afterwards using commands like "set atom 70 charge -0.212" -# For details, see http://lammps.sandia.gov/doc/set.html) -#################################################################### - - -GAFF2 { - - # ---------------------------------------------------------------------- - # The basic atom nomenclature and conventions are explained here: - # http://ambermd.org/antechamber/gaff.pdf - # For reference, the original gaff.dat file and format documentation are here: - # http://ambermd.org/AmberTools-get.html - # http://ambermd.org/formats.html#parm.dat - # ---------------------------------------------------------------------- - - write_once("Data Masses") { - @atom:c 12.01 # Sp2 C carbonyl group - @atom:cs 12.01 # Sp2 C in c=S - @atom:c1 12.01 # Sp C - @atom:c2 12.01 # Sp2 C - @atom:c3 12.01 # Sp3 C - @atom:ca 12.01 # Sp2 C in pure aromatic systems - @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys. - @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp - @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems - @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc - @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems - @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce - @atom:cg 12.01 # Inner Sp carbons in conjugated systems - @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg - @atom:cx 12.01 # Sp3 carbons in triangle systems - @atom:cy 12.01 # Sp3 carbons in square systems - @atom:cu 12.01 # Sp2 carbons in triangle systems - @atom:cv 12.01 # Sp2 carbons in square systems - @atom:cz 12.01 # Sp2 carbon in guanidine group - @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group - @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group - @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group - @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group - @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group - @atom:ha 1.008 # H bonded to aromatic carbon - @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group - @atom:hn 1.008 # H bonded to nitrogen atoms - @atom:ho 1.008 # Hydroxyl group - @atom:hp 1.008 # H bonded to phosphate - @atom:hs 1.008 # Hydrogen bonded to sulphur - @atom:hw 1.008 # Hydrogen in water - @atom:hx 1.008 # H bonded to C next to positively charged group - @atom:f 19.00 # Fluorine - @atom:cl 35.45 # Chlorine - @atom:br 79.90 # Bromine - @atom:i 126.9 # Iodine - @atom:n 14.01 # Sp2 nitrogen in amide groups - @atom:n1 14.01 # Sp N - @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms - @atom:n3 14.01 # Sp3 N with three connected atoms - @atom:n4 14.01 # Sp3 N with four connected atoms - @atom:na 14.01 # Sp2 N with three connected atoms - @atom:nb 14.01 # Sp2 N in pure aromatic systems - @atom:nc 14.01 # Sp2 N in non-pure aromatic systems - @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc - @atom:ne 14.01 # Inner Sp2 N in conjugated systems - @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne - @atom:nh 14.01 # Amine N connected one or more aromatic rings - @atom:no 14.01 # Nitro N - @atom:ns 14.01 # amind N, with 1 attached hydrogen atom - @atom:nt 14.01 # amide N, with 2 attached hydrogen atoms - @atom:nx 14.01 # like n4, but only has one hydrogen atom - @atom:ny 14.01 # like n4, but only has two hydrogen atoms - @atom:nz 14.01 # like n4, but only has three three hydrogen atoms - @atom:n+ 14.01 # NH4+ - @atom:nu 14.01 # like nh, but only has one attached hydrogen atom - @atom:nv 14.01 # like nh, but only has two attached hydrogen atoms - @atom:n7 14.01 # like n3, but only has one attached hydrogen atom - @atom:n8 14.01 # like n3, but only has two attached hydrogen atoms - @atom:n9 14.01 # NH3 - @atom:o 16.00 # Oxygen with one connected atom - @atom:oh 16.00 # Oxygen in hydroxyl group - @atom:os 16.00 # Ether and ester oxygen - @atom:ow 16.00 # Oxygen in water - @atom:p2 30.97 # Phosphate with two connected atoms - @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3 - @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2 - @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3 - @atom:pb 30.97 # Sp2 P in pure aromatic systems - @atom:pc 30.97 # Sp2 P in non-pure aromatic systems - @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc - @atom:pe 30.97 # Inner Sp2 P in conjugated systems - @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe - @atom:px 30.97 # Special p4 in conjugated systems - @atom:py 30.97 # Special p5 in conjugated systems - @atom:s 32.06 # S with one connected atom - @atom:s2 32.06 # S with two connected atom, involved at least one double bond - @atom:s4 32.06 # S with three connected atoms - @atom:s6 32.06 # S with four connected atoms - @atom:sh 32.06 # Sp3 S connected with hydrogen - @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether - @atom:sx 32.06 # Special s4 in conjugated systems - @atom:sy 32.06 # Special s6 in conjugated systems - } # (end of masses) - - write_once("In Settings") { - pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0208 2.60017699876 - pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0161 2.62547852236 - pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0100 1.10649620793 - pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0047 0.537924646013 - pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0124 1.08903459305 - pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0144 1.07460203382 - pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.1463 3.04812087425 - pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.0726 3.15609779888 - pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.0930 3.24287133403 - pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1078 3.39770953124 - pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.1596 3.47895949434 - pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1636 3.18086478325 - pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.0832 3.03422285424 - pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.2638 3.46595237305 - pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.3932 3.61259430206 - pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.4955 3.84119891313 - pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1098 3.27351824993 - pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.0858 3.36510263816 - pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.2042 3.20580994736 - pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.2150 3.18995195017 - pair_coeff @atom:n+ @atom:n+ lj/charmm/coul/long 0.7828 2.85586493087 - pair_coeff @atom:n9 @atom:n9 lj/charmm/coul/long 0.0095 4.04468018036 - pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0208 2.42199725514 - pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0208 2.24381751151 - pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0208 2.06563776788 - pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0208 1.88745802425 - pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0161 2.53638865055 - pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0161 2.44729877873 - pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.1078 3.39770953124 - pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.1078 3.39770953124 - pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cs @atom:cs lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.1596 3.47895949434 - pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.1596 3.47895949434 - pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.0858 3.36510263816 - pair_coeff @atom:n7 @atom:n7 lj/charmm/coul/long 0.0522 3.50764643306 - pair_coeff @atom:n8 @atom:n8 lj/charmm/coul/long 0.0323 3.65019022796 - pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 3.8748 2.49950544361 - pair_coeff @atom:nx @atom:nx lj/charmm/coul/long 2.5453 2.58859531543 - pair_coeff @atom:ny @atom:ny lj/charmm/coul/long 1.6959 2.67768518724 - pair_coeff @atom:nz @atom:nz lj/charmm/coul/long 1.1450 2.76677505906 - pair_coeff @atom:ns @atom:ns lj/charmm/coul/long 0.1174 3.26995465506 - pair_coeff @atom:nt @atom:nt lj/charmm/coul/long 0.0851 3.35904452688 - pair_coeff @atom:nu @atom:nu lj/charmm/coul/long 0.1545 3.27904182199 - pair_coeff @atom:nv @atom:nv lj/charmm/coul/long 0.1120 3.3681316938 - pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2295 3.6940224449 - } # (end of pair_coeffs) - - write_once("In Settings") { - bond_coeff @bond:ow-hw harmonic 612.98 0.957 # TIP3P_Water 1 - bond_coeff @bond:hw-hw harmonic 15.17 1.514 # TIP3P_Water 1 - bond_coeff @bond:br-br harmonic 81.01 2.542 # SOURCE1 4 - bond_coeff @bond:br-c1 harmonic 227.01 1.787 # SOURCE2 4 0.0024 - bond_coeff @bond:br-c2 harmonic 168.91 1.893 # SOURCE1_SOURCE5 25 0.0078 - bond_coeff @bond:br-c harmonic 146.48 1.946 # SOURCE2 2 0.0285 - bond_coeff @bond:br-c3 harmonic 134.73 1.978 # SOURCE1_SOURCE5 146 0.0118 - bond_coeff @bond:br-ca harmonic 162.15 1.908 # SOURCE1_SOURCE5 462 0.0052 - bond_coeff @bond:br-cc harmonic 172.53 1.885 # SOURCE4_SOURCE5 128 0.0078 - bond_coeff @bond:br-cx harmonic 154.63 1.926 # SOURCE1_SOURCE5 11 0.0019 - bond_coeff @bond:br-n1 harmonic 141.51 1.860 # SOUECE3 1 - bond_coeff @bond:br-n2 harmonic 88.47 2.038 # SOURCE3 5 0.1082 - bond_coeff @bond:br-n harmonic 136.53 1.873 # SOURCE3 4 0.0046 - bond_coeff @bond:br-n3 harmonic 110.41 1.952 # SOURCE3 2 - bond_coeff @bond:br-n4 harmonic 118.29 1.926 # SOURCE3 3 0.0013 - bond_coeff @bond:br-na harmonic 96.95 2.002 # SOURCE3 7 0.2156 - bond_coeff @bond:br-nh harmonic 112.77 1.944 # SOURCE3 1 - bond_coeff @bond:br-no harmonic 75.65 2.101 # SOURCE3 1 - bond_coeff @bond:br-o harmonic 193.58 1.800 # SOUECE3 1 - bond_coeff @bond:br-oh harmonic 160.87 1.866 # SOURCE3 1 - bond_coeff @bond:br-os harmonic 151.88 1.887 # SOURCE3 2 - bond_coeff @bond:br-p2 harmonic 133.12 2.210 # SOURCE3 9 0.0510 - bond_coeff @bond:br-p3 harmonic 126.80 2.231 # SOURCE3 3 0.0101 - bond_coeff @bond:br-p4 harmonic 145.88 2.171 # SOUECE3 1 - bond_coeff @bond:br-p5 harmonic 137.54 2.196 # SOURCE3 3 0.0099 - bond_coeff @bond:br-s harmonic 169.20 2.220 # SOUECE3 1 - bond_coeff @bond:br-s4 harmonic 128.80 2.341 # SOURCE3 1 - bond_coeff @bond:br-s6 harmonic 171.57 2.214 # SOURCE3 3 0.0443 - bond_coeff @bond:br-sh harmonic 173.58 2.209 # SOURCE3 1 - bond_coeff @bond:br-ss harmonic 176.02 2.203 # SOURCE3 3 0.0035 - bond_coeff @bond:c1-c1 harmonic 837.28 1.198 # SOURCE1_SOURCE5 659 0.0039 - bond_coeff @bond:c1-c2 harmonic 535.85 1.307 # SOURCE1 18 - bond_coeff @bond:c1-c3 harmonic 295.86 1.467 # SOURCE1_SOURCE5 795 0.0034 - bond_coeff @bond:c1-ca harmonic 325.62 1.440 # SOUECE3 1 - bond_coeff @bond:c1-ce harmonic 518.69 1.315 # SOURCE4 6 0.0086 - bond_coeff @bond:c1-cg harmonic 776.82 1.216 # SOURCE3_SOURCE5 179 0.0036 - bond_coeff @bond:c1-ch harmonic 765.43 1.219 # SOURCE3_SOURCE5 13 0.0016 - bond_coeff @bond:c1-cl harmonic 261.49 1.631 # SOURCE2 6 0.0050 - bond_coeff @bond:c1-cx harmonic 320.55 1.444 # SOURCE1_SOURCE5 24 0.0043 - bond_coeff @bond:c1-f harmonic 482.19 1.270 # SOURCE2 2 0.0085 - bond_coeff @bond:c1-ha harmonic 433.72 1.067 # SOURCE3_SOURCE5 343 0.0013 - bond_coeff @bond:c1-hc harmonic 448.21 1.060 # SOUECE3 1 - bond_coeff @bond:c1-i harmonic 153.51 1.989 # SOURCE2 4 0.0032 - bond_coeff @bond:c1-n1 harmonic 891.54 1.153 # SOURCE1_SOURCE5 481 0.0035 - bond_coeff @bond:c1-n2 harmonic 736.75 1.197 # SOURCE3_SOURCE5 36 0.0076 - bond_coeff @bond:c1-n3 harmonic 400.99 1.347 # SOURCE2_SOURCE5 10 0.0093 - bond_coeff @bond:c1-n4 harmonic 309.65 1.417 # SOURCE3 3 0.0032 - bond_coeff @bond:c1-n harmonic 428.86 1.330 # SOUECE3 1 - bond_coeff @bond:c1-na harmonic 379.52 1.362 # SOURCE3 8 0.0034 - bond_coeff @bond:c1-ne harmonic 720.51 1.202 # SOURCE4_SOURCE5 31 0.0124 - bond_coeff @bond:c1-nf harmonic 720.51 1.202 # SOURCE4_SOURCE5 21 0.0141 - bond_coeff @bond:c1-nh harmonic 409.04 1.342 # SOURCE4_SOURCE5 33 0.0061 - bond_coeff @bond:c1-no harmonic 323.48 1.405 # SOURCE3 3 0.0005 - bond_coeff @bond:c1-o harmonic 794.98 1.172 # SOURCE2_SOURCE5 31 0.0068 - bond_coeff @bond:c1-oh harmonic 422.21 1.326 # SOURCE3 1 - bond_coeff @bond:c1-os harmonic 435.38 1.318 # SOURCE3_SOURCE5 8 0.0079 - bond_coeff @bond:c1-p2 harmonic 215.98 1.770 # SOUECE3 1 - bond_coeff @bond:c1-p3 harmonic 203.86 1.790 # SOUECE3 1 - bond_coeff @bond:c1-p4 harmonic 203.86 1.790 # SOUECE3 1 - bond_coeff @bond:c1-p5 harmonic 226.96 1.753 # SOURCE3 2 - bond_coeff @bond:c1-s2 harmonic 380.51 1.595 # SOURCE3 1 - bond_coeff @bond:c1-s harmonic 370.61 1.603 # SOURCE1_SOURCE5 37 0.0043 - bond_coeff @bond:c1-s4 harmonic 239.03 1.746 # SOURCE3 2 - bond_coeff @bond:c1-s6 harmonic 256.65 1.722 # SOURCE3 2 - bond_coeff @bond:c1-sh harmonic 291.39 1.680 # SOUECE3 1 - bond_coeff @bond:c1-ss harmonic 282.80 1.690 # SOURCE1_SOURCE5 49 0.0113 - bond_coeff @bond:c2-c2 harmonic 481.83 1.334 # SOURCE1_SOURCE5 3727 0.0053 - bond_coeff @bond:c2-c3 harmonic 255.56 1.510 # SOURCE1_SOURCE5 10204 0.0042 - bond_coeff @bond:c2-ca harmonic 398.37 1.385 # SOUECE3_SOURCE5 9 0.0149 - bond_coeff @bond:c2-cc harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181 - bond_coeff @bond:c2-cd harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181 - bond_coeff @bond:c2-ce harmonic 460.51 1.346 # SOURCE3_SOURCE5 3239 0.0058 - bond_coeff @bond:c2-cf harmonic 460.51 1.346 # SOURCE3_SOURCE5 3177 0.0057 - bond_coeff @bond:c2-cl harmonic 192.70 1.731 # SOURCE1_SOURCE5 290 0.0098 - bond_coeff @bond:c2-cu harmonic 500.05 1.325 # SOURCE2_SOURCE5 11 0.0010 - bond_coeff @bond:c2-cx harmonic 278.37 1.485 # SOURCE4_SOURCE5 102 0.0061 - bond_coeff @bond:c2-cy harmonic 255.91 1.509 # SOURCE4_SOURCE5 30 0.0063 - bond_coeff @bond:c2-f harmonic 368.08 1.339 # SOURCE1_SOURCE5 35 0.0085 - bond_coeff @bond:c2-h4 harmonic 394.23 1.087 # SOURCE3_SOURCE5 517 0.0028 - bond_coeff @bond:c2-h5 harmonic 386.13 1.091 # SOURCE4_SOURCE5 116 0.0021 - bond_coeff @bond:c2-ha harmonic 392.18 1.088 # SOURCE3_SOURCE5 5991 0.0019 - bond_coeff @bond:c2-hc harmonic 393.86 1.087 # SOURCE3 789 0.0046 - bond_coeff @bond:c2-hx harmonic 401.39 1.083 # SOURCE3 3 0.0008 - bond_coeff @bond:c2-i harmonic 98.09 2.170 # SOURCE3_SOURCE5 7 0.0194 - bond_coeff @bond:c2-n1 harmonic 470.94 1.306 # SOURCE3 4 0.0161 - bond_coeff @bond:c2-n2 harmonic 518.67 1.282 # SOURCE1_SOURCE5 1004 0.0051 - bond_coeff @bond:c2-n3 harmonic 412.66 1.340 # SOUECE3 1 - bond_coeff @bond:c2-n harmonic 330.19 1.399 # SOURCE3_SOURCE5 174 0.0100 - bond_coeff @bond:c2-n4 harmonic 221.45 1.512 # SOURCE3_SOURCE5 21 0.0133 - bond_coeff @bond:c2-na harmonic 327.66 1.401 # SOURCE3_SOURCE5 65 0.0179 - bond_coeff @bond:c2-nc harmonic 458.17 1.313 # SOURCE1 99 0.0095 - bond_coeff @bond:c2-nd harmonic 458.17 1.313 # SOURCE1 99 - bond_coeff @bond:c2-ne harmonic 498.75 1.292 # SOURCE3_SOURCE5 310 0.0099 - bond_coeff @bond:c2-nf harmonic 498.75 1.292 # SOURCE3_SOURCE5 273 0.0098 - bond_coeff @bond:c2-nh harmonic 345.39 1.387 # SOURCE3_SOURCE5 1559 0.0120 - bond_coeff @bond:c2-no harmonic 276.95 1.448 # SOURCE4_SOURCE5 27 0.0139 - bond_coeff @bond:c2-o harmonic 635.23 1.225 # SOURCE4_SOURCE5 35 0.0033 - bond_coeff @bond:c2-oh harmonic 402.33 1.339 # SOURCE1_SOURCE5 85 0.0126 - bond_coeff @bond:c2-os harmonic 371.26 1.360 # SOURCE1_SOURCE5 548 0.0107 - bond_coeff @bond:c2-p2 harmonic 292.48 1.669 # SOURCE3_SOURCE5 87 0.0126 - bond_coeff @bond:c2-p3 harmonic 179.93 1.834 # SOURCE3 5 0.0042 - bond_coeff @bond:c2-p4 harmonic 186.11 1.822 # SOUECE3 1 - bond_coeff @bond:c2-p5 harmonic 166.18 1.863 # SOURCE4_SOURCE5 15 0.0083 - bond_coeff @bond:c2-pe harmonic 275.11 1.689 # SOURCE3_SOURCE5 60 0.0472 - bond_coeff @bond:c2-pf harmonic 275.11 1.689 # SOURCE3_SOURCE5 8 0.0019 - bond_coeff @bond:c2-s2 harmonic 362.64 1.610 # SOURCE2 1 - bond_coeff @bond:c2-s harmonic 247.65 1.734 # SOURCE3 4 0.0034 - bond_coeff @bond:c2-s4 harmonic 229.42 1.760 # SOUECE3 1 - bond_coeff @bond:c2-s6 harmonic 229.42 1.760 # SOUECE3 1 - bond_coeff @bond:c2-sh harmonic 215.23 1.782 # SOURCE4_SOURCE5 13 0.0077 - bond_coeff @bond:c2-ss harmonic 246.19 1.736 # SOURCE1 209 0.0155 - bond_coeff @bond:c3-c3 harmonic 232.52 1.538 # SOURCE1_SOURCE5 88072 0.0058 - bond_coeff @bond:c3-ca harmonic 250.32 1.516 # SOURCE1_SOURCE5 10699 0.0054 - bond_coeff @bond:c3-cc harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049 - bond_coeff @bond:c3-cd harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049 - bond_coeff @bond:c3-ce harmonic 250.06 1.516 # SOURCE3_SOURCE5 1210 0.0060 - bond_coeff @bond:c3-cf harmonic 250.23 1.516 # SOURCE3_SOURCE5 345 0.0071 - bond_coeff @bond:c3-cl harmonic 155.52 1.804 # SOURCE1_SOURCE5 1173 0.0119 - bond_coeff @bond:c3-cu harmonic 284.82 1.478 # SOURCE1 7 - bond_coeff @bond:c3-cv harmonic 274.17 1.489 # SOURCE1 11 - bond_coeff @bond:c3-cx harmonic 247.95 1.518 # SOURCE1_SOURCE5 1561 0.0054 - bond_coeff @bond:c3-cy harmonic 236.93 1.532 # SOURCE1_SOURCE5 522 0.0055 - bond_coeff @bond:c3-f harmonic 352.65 1.350 # SOURCE1_SOURCE5 2188 0.0139 - bond_coeff @bond:c3-h1 harmonic 375.92 1.097 # SOURCE3_SOURCE5 112144 0.0055 - bond_coeff @bond:c3-h2 harmonic 377.33 1.096 # SOURCE3_SOURCE5 2681 0.0032 - bond_coeff @bond:c3-h3 harmonic 379.47 1.095 # SOURCE4_SOURCE5 64 0.0028 - bond_coeff @bond:c3-hc harmonic 375.92 1.097 # SOURCE3_SOURCE5 133628 0.0015 - bond_coeff @bond:c3-hx harmonic 386.49 1.091 # SOURCE3_SOURCE5 6495 0.0022 - bond_coeff @bond:c3-i harmonic 88.97 2.212 # SOURCE1_SOURCE5 35 0.0128 - bond_coeff @bond:c3-n1 harmonic 292.28 1.433 # SOURCE3_SOURCE5 7 0.0033 - bond_coeff @bond:c3-n2 harmonic 259.91 1.466 # SOURCE1_SOURCE5 816 0.0087 - bond_coeff @bond:c3-n harmonic 263.77 1.462 # SOURCE1_SOURCE5 4576 0.0061 - bond_coeff @bond:c3-n3 harmonic 261.19 1.465 # SOURCE1_SOURCE5 15206 0.0039 - bond_coeff @bond:c3-n4 harmonic 222.58 1.511 # SOURCE1_SOURCE5 2375 0.0125 - bond_coeff @bond:c3-na harmonic 262.85 1.463 # SOURCE3_SOURCE5 1732 0.0077 - bond_coeff @bond:c3-nc harmonic 269.31 1.456 # SOURCE3 9 0.0109 - bond_coeff @bond:c3-nd harmonic 269.31 1.456 # SOURCE3 9 - bond_coeff @bond:c3-nh harmonic 261.84 1.464 # SOURCE3_SOURCE5 3492 0.0064 - bond_coeff @bond:c3-no harmonic 206.37 1.533 # SOURCE1_SOURCE5 150 0.0187 - bond_coeff @bond:c3-o harmonic 438.11 1.317 # SOURCE4 8 0.0193 - bond_coeff @bond:c3-oh harmonic 293.40 1.423 # SOURCE1_SOURCE5 8884 0.0067 - bond_coeff @bond:c3-os harmonic 284.76 1.432 # SOURCE1_SOURCE5 17971 0.0103 - bond_coeff @bond:c3-p2 harmonic 169.71 1.855 # SOURCE3 9 0.0125 - bond_coeff @bond:c3-p3 harmonic 168.21 1.858 # SOURCE3_SOURCE5 221 0.0094 - bond_coeff @bond:c3-p4 harmonic 177.58 1.839 # SOURCE3_SOURCE5 45 0.0106 - bond_coeff @bond:c3-p5 harmonic 177.19 1.839 # SOURCE1_SOURCE5 408 0.0183 - bond_coeff @bond:c3-px harmonic 182.68 1.829 # SOURCE3_SOURCE5 35 0.0083 - bond_coeff @bond:c3-py harmonic 177.09 1.840 # SOURCE3_SOURCE5 39 0.0126 - bond_coeff @bond:c3-s harmonic 180.03 1.845 # SOURCE3 4 0.0185 - bond_coeff @bond:c3-s4 harmonic 187.48 1.831 # SOURCE1_SOURCE5 326 0.0096 - bond_coeff @bond:c3-s6 harmonic 200.07 1.808 # SOURCE1_SOURCE5 644 0.0143 - bond_coeff @bond:c3-sh harmonic 180.78 1.843 # SOURCE3_SOURCE5 189 0.0058 - bond_coeff @bond:c3-ss harmonic 182.96 1.839 # SOURCE1_SOURCE5 2732 0.0105 - bond_coeff @bond:c3-sx harmonic 181.64 1.842 # SOURCE3_SOURCE5 99 0.0121 - bond_coeff @bond:c3-sy harmonic 199.39 1.809 # SOURCE3_SOURCE5 162 0.0094 - bond_coeff @bond:ca-ca harmonic 378.57 1.398 # SOURCE1_SOURCE5 121206 0.0061 - bond_coeff @bond:ca-cc harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121 - bond_coeff @bond:ca-cd harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121 - bond_coeff @bond:ca-ce harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089 - bond_coeff @bond:ca-cf harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089 - bond_coeff @bond:ca-cg harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029 - bond_coeff @bond:ca-ch harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029 - bond_coeff @bond:ca-cl harmonic 181.97 1.750 # SOURCE1_SOURCE5 2919 0.0059 - bond_coeff @bond:ca-cp harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049 - bond_coeff @bond:ca-cq harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049 - bond_coeff @bond:ca-cx harmonic 273.13 1.490 # SOURCE1_SOURCE5 165 0.0091 - bond_coeff @bond:ca-cy harmonic 250.49 1.515 # SOURCE4_SOURCE5 35 0.0055 - bond_coeff @bond:ca-f harmonic 353.59 1.349 # SOURCE1_SOURCE5 1239 0.0057 - bond_coeff @bond:ca-h4 harmonic 390.15 1.089 # SOURCE3_SOURCE5 2643 0.0010 - bond_coeff @bond:ca-h5 harmonic 392.37 1.088 # SOURCE3_SOURCE5 299 0.0007 - bond_coeff @bond:ca-ha harmonic 395.72 1.086 # SOURCE3_SOURCE5 65456 0.0010 - bond_coeff @bond:ca-i harmonic 108.27 2.129 # SOURCE1_SOURCE5 61 0.0076 - bond_coeff @bond:ca-n1 harmonic 420.66 1.335 # SOURCE3_SOURCE5 6 0.0078 - bond_coeff @bond:ca-n2 harmonic 476.53 1.303 # SOURCE4 7 0.0058 - bond_coeff @bond:ca-n harmonic 315.21 1.412 # SOURCE3_SOURCE5 1254 0.0090 - bond_coeff @bond:ca-n4 harmonic 244.03 1.484 # SOURCE1_SOURCE5 28 0.0065 - bond_coeff @bond:ca-na harmonic 349.52 1.384 # SOURCE1_SOURCE5 2751 0.0095 - bond_coeff @bond:ca-nb harmonic 414.24 1.339 # SOURCE3_SOURCE5 6806 0.0055 - bond_coeff @bond:ca-nc harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030 - bond_coeff @bond:ca-nd harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030 - bond_coeff @bond:ca-ne harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093 - bond_coeff @bond:ca-nf harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093 - bond_coeff @bond:ca-nh harmonic 347.06 1.386 # SOURCE1_SOURCE5 2785 0.0134 - bond_coeff @bond:ca-no harmonic 257.38 1.469 # SOURCE1_SOURCE5 454 0.0049 - bond_coeff @bond:ca-o harmonic 606.45 1.236 # SOURCE4_SOURCE5 17 0.0088 - bond_coeff @bond:ca-oh harmonic 365.55 1.364 # SOURCE1_SOURCE5 3637 0.0062 - bond_coeff @bond:ca-os harmonic 357.53 1.370 # SOURCE1_SOURCE5 6900 0.0064 - bond_coeff @bond:ca-p2 harmonic 176.94 1.840 # SOUECE3 1 - bond_coeff @bond:ca-p3 harmonic 184.18 1.826 # SOURCE1_SOURCE5 156 0.0180 - bond_coeff @bond:ca-p4 harmonic 194.74 1.806 # SOUECE3 1 - bond_coeff @bond:ca-p5 harmonic 200.84 1.795 # SOURCE1_SOURCE5 577 0.0028 - bond_coeff @bond:ca-pe harmonic 182.48 1.829 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-pf harmonic 182.48 1.829 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-px harmonic 184.54 1.825 # SOURCE3 5 0.0168 - bond_coeff @bond:ca-py harmonic 189.18 1.816 # SOURCE4_SOURCE5 34 0.0098 - bond_coeff @bond:ca-s harmonic 244.02 1.739 # SOURCE3 2 - bond_coeff @bond:ca-s4 harmonic 211.54 1.788 # SOURCE1 51 0.0048 - bond_coeff @bond:ca-s6 harmonic 224.85 1.767 # SOURCE1_SOURCE5 258 0.0041 - bond_coeff @bond:ca-sh harmonic 215.91 1.781 # SOURCE4_SOURCE5 40 0.0053 - bond_coeff @bond:ca-ss harmonic 216.10 1.781 # SOURCE1_SOURCE5 1016 0.0068 - bond_coeff @bond:ca-sx harmonic 190.35 1.825 # SOURCE4_SOURCE5 90 0.0050 - bond_coeff @bond:ca-sy harmonic 209.78 1.791 # SOURCE3_SOURCE5 703 0.0076 - bond_coeff @bond:c-c1 harmonic 303.33 1.460 # SOUECE3 1 - bond_coeff @bond:c-c2 harmonic 368.17 1.406 # SOURCE3 2 0.0370 - bond_coeff @bond:c-c harmonic 224.38 1.548 # SOURCE1_SOURCE5 254 0.0090 - bond_coeff @bond:c-c3 harmonic 243.22 1.524 # SOURCE1_SOURCE5 12697 0.0077 - bond_coeff @bond:c-ca harmonic 272.66 1.491 # SOURCE1_SOURCE5 4357 0.0085 - bond_coeff @bond:c-cc harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130 - bond_coeff @bond:cc-cc harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096 - bond_coeff @bond:cc-cd harmonic 416.13 1.373 # SOURCE3_SOURCE5 8451 0.0091 - bond_coeff @bond:cc-ce harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089 - bond_coeff @bond:cc-cf harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107 - bond_coeff @bond:cc-cg harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049 - bond_coeff @bond:cc-ch harmonic 341.16 1.427 # SOURCE1 560 - bond_coeff @bond:cc-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076 - bond_coeff @bond:cc-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035 - bond_coeff @bond:c-cd harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130 - bond_coeff @bond:c-ce harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115 - bond_coeff @bond:c-cf harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115 - bond_coeff @bond:cc-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 70 0.0039 - bond_coeff @bond:c-cg harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089 - bond_coeff @bond:c-ch harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089 - bond_coeff @bond:cc-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016 - bond_coeff @bond:cc-h5 harmonic 403.49 1.082 # SOURCE3_SOURCE5 879 0.0012 - bond_coeff @bond:cc-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018 - bond_coeff @bond:c-cl harmonic 156.23 1.803 # SOURCE3_SOURCE5 16 0.0187 - bond_coeff @bond:cc-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074 - bond_coeff @bond:cc-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085 - bond_coeff @bond:cc-n4 harmonic 236.72 1.493 # SOURCE4 7 0.0148 - bond_coeff @bond:cc-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088 - bond_coeff @bond:cc-nc harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086 - bond_coeff @bond:cc-nd harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083 - bond_coeff @bond:cc-ne harmonic 356.61 1.379 # SOURCE4_SOURCE5 82 0.0119 - bond_coeff @bond:cc-nf harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113 - bond_coeff @bond:cc-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106 - bond_coeff @bond:cc-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 386 0.0074 - bond_coeff @bond:cc-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073 - bond_coeff @bond:cc-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083 - bond_coeff @bond:cc-pd harmonic 240.75 1.733 # SOURCE3 84 0.0161 - bond_coeff @bond:cc-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 22 0.0030 - bond_coeff @bond:cc-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134 - bond_coeff @bond:cc-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 44 0.0033 - bond_coeff @bond:cc-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082 - bond_coeff @bond:c-cu harmonic 360.20 1.412 # SOURCE2 1 - bond_coeff @bond:c-cx harmonic 265.90 1.498 # SOURCE1_SOURCE5 246 0.0109 - bond_coeff @bond:c-cy harmonic 222.38 1.551 # SOURCE1_SOURCE5 374 0.0059 - bond_coeff @bond:cd-cd harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096 - bond_coeff @bond:cd-ce harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107 - bond_coeff @bond:cd-cf harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089 - bond_coeff @bond:cd-cg harmonic 341.16 1.427 # SOURCE1 560 - bond_coeff @bond:cd-ch harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049 - bond_coeff @bond:cd-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076 - bond_coeff @bond:cd-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035 - bond_coeff @bond:cd-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 21 0.0007 - bond_coeff @bond:cd-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016 - bond_coeff @bond:cd-h5 harmonic 403.68 1.082 # SOURCE3_SOURCE5 578 0.0013 - bond_coeff @bond:cd-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018 - bond_coeff @bond:cd-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074 - bond_coeff @bond:cd-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085 - bond_coeff @bond:cd-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088 - bond_coeff @bond:cd-nc harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083 - bond_coeff @bond:cd-nd harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086 - bond_coeff @bond:cd-ne harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113 - bond_coeff @bond:cd-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106 - bond_coeff @bond:cd-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073 - bond_coeff @bond:cd-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083 - bond_coeff @bond:cd-pc harmonic 240.75 1.733 # SOURCE3 84 - bond_coeff @bond:cd-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134 - bond_coeff @bond:cd-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082 - bond_coeff @bond:ce-ce harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092 - bond_coeff @bond:ce-cf harmonic 452.16 1.351 # SOURCE1_SOURCE5 1908 0.0059 - bond_coeff @bond:ce-cg harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053 - bond_coeff @bond:ce-ch harmonic 336.29 1.431 # SOURCE1 22 - bond_coeff @bond:ce-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 90 0.0111 - bond_coeff @bond:ce-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 31 0.0075 - bond_coeff @bond:ce-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 53 0.0043 - bond_coeff @bond:ce-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033 - bond_coeff @bond:ce-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014 - bond_coeff @bond:ce-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049 - bond_coeff @bond:ce-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038 - bond_coeff @bond:ce-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059 - bond_coeff @bond:ce-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 11 0.0050 - bond_coeff @bond:ce-ne harmonic 336.57 1.394 # SOURCE3_SOURCE5 69 0.0151 - bond_coeff @bond:ce-nf harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097 - bond_coeff @bond:ce-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133 - bond_coeff @bond:ce-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102 - bond_coeff @bond:ce-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128 - bond_coeff @bond:ce-p2 harmonic 190.37 1.814 # SOUECE3 1 - bond_coeff @bond:ce-pe harmonic 188.22 1.818 # SOURCE3 8 0.0108 - bond_coeff @bond:ce-px harmonic 186.64 1.821 # SOURCE3 6 0.0046 - bond_coeff @bond:ce-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 22 0.0142 - bond_coeff @bond:ce-s harmonic 291.39 1.680 # SOUECE3 1 - bond_coeff @bond:ce-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 56 0.0098 - bond_coeff @bond:ce-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 30 0.0101 - bond_coeff @bond:ce-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 41 0.0169 - bond_coeff @bond:c-f harmonic 387.77 1.325 # SOURCE2 6 0.0147 - bond_coeff @bond:cf-cf harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092 - bond_coeff @bond:cf-cg harmonic 336.29 1.431 # SOURCE1 22 - bond_coeff @bond:cf-ch harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053 - bond_coeff @bond:cf-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033 - bond_coeff @bond:cf-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014 - bond_coeff @bond:cf-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049 - bond_coeff @bond:cf-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038 - bond_coeff @bond:cf-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059 - bond_coeff @bond:cf-ne harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097 - bond_coeff @bond:cf-nf harmonic 336.57 1.394 # SOURCE3_SOURCE5 62 0.0156 - bond_coeff @bond:cf-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133 - bond_coeff @bond:cf-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102 - bond_coeff @bond:cf-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128 - bond_coeff @bond:cf-p2 harmonic 190.37 1.814 # SOUECE3 1 - bond_coeff @bond:cf-pf harmonic 188.22 1.818 # SOURCE3 8 - bond_coeff @bond:cf-px harmonic 186.64 1.821 # SOURCE3 6 - bond_coeff @bond:cf-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 17 0.0171 - bond_coeff @bond:cf-s harmonic 291.39 1.680 # SOUECE3 1 - bond_coeff @bond:cf-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 25 0.0105 - bond_coeff @bond:cf-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 36 0.0177 - bond_coeff @bond:cg-cg harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025 - bond_coeff @bond:cg-ch harmonic 811.54 1.206 # SOURCE1_SOURCE5 156 0.0023 - bond_coeff @bond:cg-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015 - bond_coeff @bond:cg-ne harmonic 435.38 1.326 # SOURCE4_SOURCE5 68 0.0013 - bond_coeff @bond:cg-pe harmonic 339.39 1.621 # SOURCE3 11 0.2008 - bond_coeff @bond:c-h4 harmonic 350.25 1.112 # SOURCE4_SOURCE5 506 0.0025 - bond_coeff @bond:c-h5 harmonic 361.80 1.105 # SOURCE4_SOURCE5 163 0.0038 - bond_coeff @bond:c-ha harmonic 368.78 1.101 # SOURCE3 53 0.0102 - bond_coeff @bond:ch-ch harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025 - bond_coeff @bond:ch-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015 - bond_coeff @bond:ch-nf harmonic 435.38 1.326 # SOURCE4_SOURCE5 51 0.0014 - bond_coeff @bond:ch-pf harmonic 339.39 1.621 # SOURCE3 11 - bond_coeff @bond:c-i harmonic 89.53 2.209 # SOURCE3 4 0.0365 - bond_coeff @bond:cl-cl harmonic 79.29 2.267 # SOURCE1 2 0.0395 - bond_coeff @bond:cl-cx harmonic 172.69 1.768 # SOURCE1_SOURCE5 42 0.0071 - bond_coeff @bond:cl-cy harmonic 161.13 1.792 # SOURCE2_SOURCE5 28 0.0103 - bond_coeff @bond:cl-n1 harmonic 217.59 1.630 # SOUECE3 1 - bond_coeff @bond:cl-n2 harmonic 123.81 1.819 # SOURCE3 6 0.1020 - bond_coeff @bond:cl-n3 harmonic 139.52 1.777 # SOURCE4_SOURCE5 16 0.0044 - bond_coeff @bond:cl-n harmonic 167.01 1.716 # SOURCE4_SOURCE5 17 0.0049 - bond_coeff @bond:cl-n4 harmonic 149.71 1.753 # SOURCE3 4 0.0098 - bond_coeff @bond:cl-na harmonic 118.36 1.835 # SOURCE3 7 0.2083 - bond_coeff @bond:cl-nh harmonic 145.39 1.763 # SOURCE3 1 - bond_coeff @bond:cl-no harmonic 116.71 1.840 # SOURCE2 1 - bond_coeff @bond:cl-o harmonic 331.00 1.483 # SOURCE3 4 - bond_coeff @bond:cl-oh harmonic 169.11 1.690 # SOURCE2 1 - bond_coeff @bond:cl-os harmonic 149.95 1.730 # SOURCE3 4 - bond_coeff @bond:cl-p2 harmonic 143.51 2.070 # SOURCE3 6 0.0108 - bond_coeff @bond:cl-p3 harmonic 167.79 2.008 # SOURCE1 111 - bond_coeff @bond:cl-p4 harmonic 167.79 2.008 # SOURCE1 111 - bond_coeff @bond:cl-p5 harmonic 167.79 2.008 # SOURCE1 111 - bond_coeff @bond:cl-pb harmonic 172.59 1.997 # SOURCE1 46 - bond_coeff @bond:cl-s harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-s2 harmonic 185.62 2.161 # SOURCE2 1 - bond_coeff @bond:cl-s4 harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-s6 harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-sh harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-ss harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-sx harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-sy harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:c-n2 harmonic 306.30 1.420 # SOUECE3 1 - bond_coeff @bond:c-n4 harmonic 197.87 1.546 # SOURCE3 4 0.0388 - bond_coeff @bond:c-n harmonic 356.21 1.379 # SOURCE1_SOURCE5 9463 0.0137 - bond_coeff @bond:c-nc harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121 - bond_coeff @bond:c-nd harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121 - bond_coeff @bond:c-ne harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140 - bond_coeff @bond:c-nf harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140 - bond_coeff @bond:c-no harmonic 201.86 1.540 # SOUECE3 1 - bond_coeff @bond:c-o harmonic 652.57 1.218 # SOURCE1_SOURCE5 27083 0.0110 - bond_coeff @bond:c-oh harmonic 383.13 1.351 # SOURCE1_SOURCE5 3610 0.0055 - bond_coeff @bond:c-os harmonic 372.94 1.358 # SOURCE1_SOURCE5 5555 0.0163 - bond_coeff @bond:c-p2 harmonic 150.04 1.900 # SOUECE3 1 - bond_coeff @bond:c-p3 harmonic 157.13 1.883 # SOURCE3 6 0.0129 - bond_coeff @bond:c-p4 harmonic 158.42 1.880 # SOUECE3 1 - bond_coeff @bond:c-p5 harmonic 157.64 1.882 # SOURCE4_SOURCE5 25 0.0081 - bond_coeff @bond:cp-cp harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059 - bond_coeff @bond:cp-cq harmonic 309.60 1.454 # SOURCE4_SOURCE5 34 0.0159 - bond_coeff @bond:c-pe harmonic 145.65 1.911 # SOURCE3 3 0.0025 - bond_coeff @bond:c-pf harmonic 145.65 1.911 # SOURCE3 3 - bond_coeff @bond:cp-na harmonic 349.52 1.384 # SOURCE4 7 0.0181 - bond_coeff @bond:cp-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 190 0.0068 - bond_coeff @bond:c-px harmonic 148.42 1.904 # SOURCE3 1 - bond_coeff @bond:c-py harmonic 164.17 1.867 # SOURCE3_SOURCE5 17 0.0103 - bond_coeff @bond:cq-cq harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059 - bond_coeff @bond:c-s harmonic 298.35 1.672 # SOURCE1_SOURCE5 875 0.0114 - bond_coeff @bond:c-s4 harmonic 167.99 1.870 # SOUECE3 1 - bond_coeff @bond:c-s6 harmonic 167.99 1.870 # SOUECE3 1 - bond_coeff @bond:c-sh harmonic 206.09 1.797 # SOURCE3_SOURCE5 39 0.0097 - bond_coeff @bond:c-ss harmonic 204.39 1.800 # SOURCE1_SOURCE5 249 0.0157 - bond_coeff @bond:c-sx harmonic 161.23 1.885 # SOURCE3 5 0.0088 - bond_coeff @bond:c-sy harmonic 170.32 1.865 # SOURCE3 5 0.0085 - bond_coeff @bond:cu-cu harmonic 564.10 1.294 # SOURCE1 10 - bond_coeff @bond:cu-cx harmonic 277.70 1.485 # SOURCE1_SOURCE5 31 0.0066 - bond_coeff @bond:cu-ha harmonic 405.22 1.081 # SOURCE2 3 0.0111 - bond_coeff @bond:cv-cv harmonic 480.53 1.335 # SOURCE1 25 - bond_coeff @bond:cv-cy harmonic 250.66 1.515 # SOURCE1_SOURCE5 19 0.0057 - bond_coeff @bond:cv-ha harmonic 393.86 1.087 # SOURCE3 2 - bond_coeff @bond:cx-cv harmonic 256.87 1.508 # SOURCE1 2536 - bond_coeff @bond:cx-cx harmonic 260.31 1.504 # SOURCE1_SOURCE5 2781 0.0136 - bond_coeff @bond:cx-cy harmonic 250.83 1.515 # SOURCE3 2 - bond_coeff @bond:cx-f harmonic 339.01 1.360 # SOURCE2_SOURCE5 10 0.0045 - bond_coeff @bond:cx-h1 harmonic 390.15 1.089 # SOURCE3_SOURCE5 1142 0.0013 - bond_coeff @bond:cx-h2 harmonic 395.91 1.086 # SOURCE3_SOURCE5 5 0.0014 - bond_coeff @bond:cx-hc harmonic 393.86 1.087 # SOURCE3_SOURCE5 1702 0.0009 - bond_coeff @bond:cx-hx harmonic 397.60 1.085 # SOURCE4_SOURCE5 19 0.0002 - bond_coeff @bond:cx-n2 harmonic 245.89 1.482 # SOURCE3 2 - bond_coeff @bond:cx-n3 harmonic 256.30 1.470 # SOURCE1_SOURCE5 227 0.0050 - bond_coeff @bond:cx-n harmonic 283.33 1.442 # SOURCE4_SOURCE5 39 0.0103 - bond_coeff @bond:cx-na harmonic 264.52 1.461 # SOURCE4_SOURCE5 49 0.0026 - bond_coeff @bond:cx-nh harmonic 270.65 1.455 # SOURCE4_SOURCE5 192 0.0076 - bond_coeff @bond:cx-oh harmonic 369.30 1.361 # SOURCE3 3 0.0018 - bond_coeff @bond:cx-os harmonic 279.50 1.437 # SOURCE3_SOURCE5 703 0.0071 - bond_coeff @bond:cx-p3 harmonic 164.17 1.867 # SOURCE2 1 - bond_coeff @bond:cx-s4 harmonic 192.02 1.822 # SOURCE2 1 - bond_coeff @bond:cx-s6 harmonic 249.87 1.731 # SOURCE2 1 - bond_coeff @bond:cx-ss harmonic 186.43 1.833 # SOURCE2_SOURCE5 5 0.0011 - bond_coeff @bond:cy-cy harmonic 218.51 1.556 # SOURCE1_SOURCE5 1665 0.0053 - bond_coeff @bond:cy-f harmonic 344.83 1.356 # SOURCE4_SOURCE5 36 0.0095 - bond_coeff @bond:cy-h1 harmonic 379.11 1.095 # SOURCE3_SOURCE5 477 0.0019 - bond_coeff @bond:cy-h2 harmonic 382.87 1.093 # SOURCE4_SOURCE5 210 0.0017 - bond_coeff @bond:cy-hc harmonic 379.47 1.095 # SOURCE3_SOURCE5 840 0.0011 - bond_coeff @bond:cy-n harmonic 256.66 1.470 # SOURCE4_SOURCE5 618 0.0101 - bond_coeff @bond:cy-n3 harmonic 248.73 1.479 # SOURCE1_SOURCE5 67 0.0083 - bond_coeff @bond:cy-oh harmonic 305.23 1.412 # SOURCE3_SOURCE5 13 0.0082 - bond_coeff @bond:cy-os harmonic 277.32 1.439 # SOURCE4_SOURCE5 81 0.0141 - bond_coeff @bond:cy-s6 harmonic 177.00 1.851 # SOURCE4_SOURCE5 39 0.0142 - bond_coeff @bond:cy-ss harmonic 177.89 1.849 # SOURCE4_SOURCE5 201 0.0086 - bond_coeff @bond:cz-nh harmonic 414.24 1.339 # SOURCE4_SOURCE5 85 0.0046 - bond_coeff @bond:f-n1 harmonic 167.33 1.410 # SOUECE3 1 - bond_coeff @bond:f-n2 harmonic 148.04 1.444 # SOURCE3 5 0.0377 - bond_coeff @bond:f-n3 harmonic 169.79 1.406 # SOURCE1 9 - bond_coeff @bond:f-n harmonic 175.49 1.397 # SOURCE3 3 0.0112 - bond_coeff @bond:f-n4 harmonic 246.14 1.308 # SOURCE3 2 - bond_coeff @bond:f-na harmonic 166.72 1.411 # SOURCE3 7 0.0611 - bond_coeff @bond:f-nh harmonic 157.90 1.426 # SOURCE3 3 0.0085 - bond_coeff @bond:f-no harmonic 136.49 1.467 # SOURCE2 1 - bond_coeff @bond:f-o harmonic 198.07 1.330 # SOUECE3 1 - bond_coeff @bond:f-oh harmonic 129.79 1.444 # SOURCE3 1 - bond_coeff @bond:f-os harmonic 139.94 1.423 # SOURCE3 2 - bond_coeff @bond:f-p2 harmonic 522.31 1.536 # SOURCE3 7 0.2054 - bond_coeff @bond:f-p3 harmonic 454.68 1.578 # SOURCE2 8 0.0103 - bond_coeff @bond:f-p4 harmonic 437.32 1.590 # SOUECE3 1 - bond_coeff @bond:f-p5 harmonic 442.73 1.586 # SOURCE1_SOURCE5 18 0.0161 - bond_coeff @bond:f-s2 harmonic 363.47 1.643 # SOURCE2 1 - bond_coeff @bond:f-s harmonic 344.73 1.660 # SOUECE3 1 - bond_coeff @bond:f-s4 harmonic 428.80 1.591 # SOURCE2 4 0.0065 - bond_coeff @bond:f-s6 harmonic 400.85 1.612 # SOURCE2_SOURCE5 15 0.0133 - bond_coeff @bond:f-sh harmonic 356.72 1.649 # SOURCE3 1 - bond_coeff @bond:f-ss harmonic 373.87 1.634 # SOURCE3 3 0.0156 - bond_coeff @bond:hn-n1 harmonic 605.55 0.986 # SOURCE2 1 - bond_coeff @bond:hn-n2 harmonic 501.09 1.023 # SOURCE3_SOURCE5 732 0.0030 - bond_coeff @bond:hn-n3 harmonic 511.28 1.019 # SOURCE3_SOURCE5 5944 0.0012 - bond_coeff @bond:hn-n harmonic 527.31 1.013 # SOURCE3_SOURCE5 7593 0.0034 - bond_coeff @bond:hn-n4 harmonic 482.87 1.030 # SOURCE3_SOURCE5 756 0.0122 - bond_coeff @bond:hn-na harmonic 535.14 1.010 # SOURCE3_SOURCE5 1755 0.0019 - bond_coeff @bond:hn-nh harmonic 529.46 1.012 # SOURCE3_SOURCE5 7230 0.0022 - bond_coeff @bond:hn-no harmonic 501.09 1.023 # SOURCE3 1 - bond_coeff @bond:ho-o harmonic 540.28 0.981 # SOURCE3 1 - bond_coeff @bond:ho-oh harmonic 563.51 0.973 # SOURCE3_SOURCE5 21237 0.0034 - bond_coeff @bond:hp-p2 harmonic 266.54 1.336 # SOURCE3 87 0.1706 - bond_coeff @bond:hp-p3 harmonic 200.57 1.412 # SOURCE3_SOURCE5 123 0.0510 - bond_coeff @bond:hp-p4 harmonic 253.60 1.349 # SOURCE3 17 0.1577 - bond_coeff @bond:hp-p5 harmonic 196.39 1.418 # SOURCE3_SOURCE5 31 0.0077 - bond_coeff @bond:hs-s harmonic 288.27 1.353 # SOURCE3 1 - bond_coeff @bond:hs-s4 harmonic 265.33 1.375 # SOURCE3 5 0.0004 - bond_coeff @bond:hs-s6 harmonic 281.78 1.359 # SOURCE3 5 0.0015 - bond_coeff @bond:hs-sh harmonic 294.59 1.347 # SOURCE3_SOURCE5 477 0.0118 - bond_coeff @bond:i-i harmonic 50.27 2.917 # SOURCE1 1 - bond_coeff @bond:i-n1 harmonic 105.51 2.060 # SOUECE3 1 - bond_coeff @bond:i-n2 harmonic 59.35 2.304 # SOURCE3 6 0.1186 - bond_coeff @bond:i-n harmonic 96.05 2.098 # SOURCE3 5 0.0156 - bond_coeff @bond:i-n3 harmonic 77.95 2.185 # SOURCE3 3 0.0437 - bond_coeff @bond:i-n4 harmonic 83.69 2.155 # SOURCE3 3 0.0168 - bond_coeff @bond:i-na harmonic 89.07 2.129 # SOURCE3 8 0.1276 - bond_coeff @bond:i-nh harmonic 84.69 2.150 # SOURCE3 1 - bond_coeff @bond:i-no harmonic 70.03 2.231 # SOURCE3 1 - bond_coeff @bond:i-o harmonic 106.33 1.980 # SOUECE3 1 - bond_coeff @bond:i-oh harmonic 78.38 2.101 # SOURCE3 2 - bond_coeff @bond:i-os harmonic 73.23 2.129 # SOURCE3 3 0.0146 - bond_coeff @bond:i-p2 harmonic 66.30 2.643 # SOURCE3 6 0.0297 - bond_coeff @bond:i-p3 harmonic 77.18 2.566 # SOURCE3 3 0.0016 - bond_coeff @bond:i-p4 harmonic 120.75 2.352 # SOURCE3 4 0.2600 - bond_coeff @bond:i-p5 harmonic 72.70 2.596 # SOURCE3 3 0.0143 - bond_coeff @bond:i-s harmonic 115.77 2.430 # SOUECE3 1 - bond_coeff @bond:i-s4 harmonic 49.21 2.870 # SOUECE3 1 - bond_coeff @bond:i-s6 harmonic 49.21 2.870 # SOURCE3 1 - bond_coeff @bond:i-sh harmonic 88.56 2.560 # SOUECE3 1 - bond_coeff @bond:i-ss harmonic 86.63 2.571 # SOURCE3 3 0.0065 - bond_coeff @bond:n1-n1 harmonic 750.98 1.135 # SOURCE1_SOURCE5 78 0.0044 - bond_coeff @bond:n1-n2 harmonic 494.86 1.230 # SOURCE1_SOURCE5 36 0.0029 - bond_coeff @bond:n1-n3 harmonic 307.19 1.350 # SOUECE3 1 - bond_coeff @bond:n1-n4 harmonic 295.75 1.360 # SOUECE3 1 - bond_coeff @bond:n1-na harmonic 307.19 1.350 # SOUECE3 1 - bond_coeff @bond:n1-nc harmonic 525.73 1.216 # SOURCE1 38 - bond_coeff @bond:n1-nd harmonic 525.73 1.216 # SOURCE1 38 - bond_coeff @bond:n1-ne harmonic 452.52 1.252 # SOURCE2 1 - bond_coeff @bond:n1-nf harmonic 452.52 1.252 # SOURCE2 1 - bond_coeff @bond:n1-nh harmonic 319.16 1.340 # SOUECE3 1 - bond_coeff @bond:n1-no harmonic 254.81 1.400 # SOUECE3 1 - bond_coeff @bond:n1-o harmonic 298.40 1.277 # SOURCE3 5 0.0438 - bond_coeff @bond:n1-oh harmonic 272.24 1.300 # SOUECE3 1 - bond_coeff @bond:n1-os harmonic 261.73 1.310 # SOUECE3 1 - bond_coeff @bond:n1-p2 harmonic 268.95 1.678 # SOURCE3 2 0.0282 - bond_coeff @bond:n1-p3 harmonic 284.28 1.660 # SOUECE3 1 - bond_coeff @bond:n1-p4 harmonic 267.31 1.680 # SOURCE3 0 - bond_coeff @bond:n1-p5 harmonic 377.36 1.571 # SOURCE1 132 - bond_coeff @bond:n1-s2 harmonic 681.10 1.449 # SOURCE2 2 0.0010 - bond_coeff @bond:n1-s harmonic 339.70 1.659 # SOURCE3 6 0.0789 - bond_coeff @bond:n1-s4 harmonic 349.33 1.650 # SOUECE3 1 - bond_coeff @bond:n1-s6 harmonic 766.72 1.416 # SOURCE2 2 - bond_coeff @bond:n1-sh harmonic 396.29 1.610 # SOUECE3 1 - bond_coeff @bond:n1-ss harmonic 396.29 1.610 # SOUECE3 1 - bond_coeff @bond:n2-n2 harmonic 425.99 1.267 # SOURCE3_SOURCE5 40 0.0268 - bond_coeff @bond:n2-n3 harmonic 332.97 1.329 # SOURCE2 1 - bond_coeff @bond:n2-n4 harmonic 100.13 1.679 # SOURCE3 7 0.3138 - bond_coeff @bond:n2-na harmonic 287.40 1.368 # SOURCE4_SOURCE5 49 0.0087 - bond_coeff @bond:n2-nc harmonic 446.98 1.255 # SOURCE1 13 - bond_coeff @bond:n2-nd harmonic 446.98 1.255 # SOURCE1 13 - bond_coeff @bond:n2-ne harmonic 418.13 1.271 # SOURCE3_SOURCE5 57 0.0194 - bond_coeff @bond:n2-nf harmonic 418.13 1.271 # SOURCE3_SOURCE5 27 0.0074 - bond_coeff @bond:n2-nh harmonic 304.40 1.352 # SOURCE3_SOURCE5 210 0.0159 - bond_coeff @bond:n2-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 15 0.0628 - bond_coeff @bond:n2-o harmonic 381.83 1.217 # SOURCE3_SOURCE5 112 0.0102 - bond_coeff @bond:n2-oh harmonic 192.13 1.391 # SOURCE1_SOURCE5 149 0.0171 - bond_coeff @bond:n2-os harmonic 184.98 1.401 # SOURCE3_SOURCE5 108 0.0101 - bond_coeff @bond:n2-p2 harmonic 338.04 1.605 # SOURCE3 35 0.0737 - bond_coeff @bond:n2-p3 harmonic 208.02 1.764 # SOURCE3 7 0.0374 - bond_coeff @bond:n2-p4 harmonic 234.05 1.724 # SOUECE3 1 - bond_coeff @bond:n2-p5 harmonic 344.61 1.599 # SOURCE1 7 - bond_coeff @bond:n2-pe harmonic 418.07 1.540 # SOURCE3 20 0.1392 - bond_coeff @bond:n2-pf harmonic 418.07 1.540 # SOURCE3 20 - bond_coeff @bond:n2-s2 harmonic 491.26 1.544 # SOURCE2_SOURCE5 11 0.0086 - bond_coeff @bond:n2-s4 harmonic 396.29 1.610 # SOUECE3 1 - bond_coeff @bond:n2-s harmonic 496.36 1.541 # SOURCE1 37 - bond_coeff @bond:n2-s6 harmonic 475.70 1.554 # SOURCE4_SOURCE5 16 0.0041 - bond_coeff @bond:n2-sh harmonic 267.45 1.738 # SOURCE3 5 0.0511 - bond_coeff @bond:n2-ss harmonic 342.87 1.656 # SOURCE1 36 - bond_coeff @bond:n3-n3 harmonic 219.29 1.442 # SOURCE1_SOURCE5 48 0.0063 - bond_coeff @bond:n3-n4 harmonic 228.50 1.430 # SOURCE1_SOURCE5 9 0.0040 - bond_coeff @bond:n3-na harmonic 236.90 1.420 # SOURCE1 68 - bond_coeff @bond:n3-nh harmonic 240.71 1.416 # SOURCE1_SOURCE5 66 0.0085 - bond_coeff @bond:n3-no harmonic 256.88 1.398 # SOURCE3_SOURCE5 19 0.0132 - bond_coeff @bond:n3-o harmonic 269.04 1.303 # SOURCE3 4 0.1217 - bond_coeff @bond:n3-oh harmonic 176.15 1.415 # SOURCE1_SOURCE5 17 0.0055 - bond_coeff @bond:n3-os harmonic 160.59 1.441 # SOURCE1_SOURCE5 84 0.0191 - bond_coeff @bond:n3-p2 harmonic 275.64 1.670 # SOUECE3 1 - bond_coeff @bond:n3-p3 harmonic 229.90 1.730 # SOURCE1 40 - bond_coeff @bond:n3-p4 harmonic 253.83 1.697 # SOURCE1 88 - bond_coeff @bond:n3-p5 harmonic 275.98 1.670 # SOURCE1_SOURCE5 680 0.0109 - bond_coeff @bond:n3-py harmonic 256.22 1.694 # SOURCE4_SOURCE5 16 0.0080 - bond_coeff @bond:n3-s harmonic 228.53 1.792 # SOURCE3 3 0.0178 - bond_coeff @bond:n3-s4 harmonic 254.85 1.754 # SOURCE3_SOURCE5 15 0.0416 - bond_coeff @bond:n3-s6 harmonic 326.04 1.672 # SOURCE1_SOURCE5 243 0.0144 - bond_coeff @bond:n3-sh harmonic 266.66 1.739 # SOURCE3 3 0.0154 - bond_coeff @bond:n3-ss harmonic 279.14 1.724 # SOURCE3_SOURCE5 25 0.0197 - bond_coeff @bond:n3-sy harmonic 303.10 1.696 # SOURCE4_SOURCE5 511 0.0083 - bond_coeff @bond:n4-n4 harmonic 188.86 1.484 # SOURCE3 4 0.0089 - bond_coeff @bond:n4-na harmonic 224.44 1.435 # SOURCE3 9 0.0390 - bond_coeff @bond:n4-nh harmonic 201.09 1.466 # SOURCE3 5 0.0108 - bond_coeff @bond:n4-no harmonic 191.50 1.480 # SOUECE3 1 - bond_coeff @bond:n4-o harmonic 215.08 1.361 # SOURCE3 3 0.0041 - bond_coeff @bond:n4-oh harmonic 186.01 1.400 # SOURCE3 3 0.0115 - bond_coeff @bond:n4-os harmonic 172.30 1.421 # SOURCE3 5 0.0249 - bond_coeff @bond:n4-p2 harmonic 126.91 1.942 # SOURCE3 10 0.0643 - bond_coeff @bond:n4-p3 harmonic 149.95 1.880 # SOURCE3 5 0.0146 - bond_coeff @bond:n4-p4 harmonic 128.26 1.938 # SOURCE3 1 - bond_coeff @bond:n4-p5 harmonic 172.23 1.830 # SOURCE3 5 0.0087 - bond_coeff @bond:n4-py harmonic 141.24 1.902 # SOURCE3 4 - bond_coeff @bond:n4-s harmonic 204.02 1.832 # SOURCE3 3 0.0004 - bond_coeff @bond:n4-s4 harmonic 139.73 1.972 # SOURCE3 3 0.0198 - bond_coeff @bond:n4-s6 harmonic 162.90 1.914 # SOURCE3 5 0.0432 - bond_coeff @bond:n4-sh harmonic 216.47 1.811 # SOURCE3 3 0.0027 - bond_coeff @bond:n4-ss harmonic 215.86 1.812 # SOURCE3 5 0.0064 - bond_coeff @bond:na-na harmonic 253.88 1.401 # SOURCE1 40 - bond_coeff @bond:na-nb harmonic 310.48 1.347 # SOURCE4_SOURCE5 26 0.0093 - bond_coeff @bond:na-nc harmonic 300.49 1.356 # SOURCE3_SOURCE5 899 0.0083 - bond_coeff @bond:na-nd harmonic 302.44 1.354 # SOURCE3_SOURCE5 362 0.0113 - bond_coeff @bond:na-nh harmonic 254.81 1.400 # SOURCE1_SOURCE5 20 0.0066 - bond_coeff @bond:na-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 16 0.0192 - bond_coeff @bond:na-o harmonic 347.95 1.239 # SOURCE1_SOURCE5 93 0.0208 - bond_coeff @bond:na-oh harmonic 191.21 1.393 # SOURCE3_SOURCE5 18 0.0144 - bond_coeff @bond:na-os harmonic 158.65 1.444 # SOURCE3 45 0.0423 - bond_coeff @bond:na-p2 harmonic 217.35 1.749 # SOURCE3 11 0.0192 - bond_coeff @bond:na-p3 harmonic 209.23 1.762 # SOURCE3 8 0.0113 - bond_coeff @bond:na-p4 harmonic 386.12 1.564 # SOURCE3 5 0.2161 - bond_coeff @bond:na-p5 harmonic 240.43 1.715 # SOURCE3 11 0.0238 - bond_coeff @bond:na-pc harmonic 228.54 1.732 # SOURCE3 81 0.0207 - bond_coeff @bond:na-pd harmonic 228.54 1.732 # SOURCE3 81 - bond_coeff @bond:na-py harmonic 242.60 1.712 # SOURCE3 2 - bond_coeff @bond:na-s harmonic 247.08 1.765 # SOURCE3 8 0.0095 - bond_coeff @bond:na-s4 harmonic 227.88 1.793 # SOURCE3 10 0.0421 - bond_coeff @bond:na-s6 harmonic 279.89 1.723 # SOURCE3_SOURCE5 15 0.0153 - bond_coeff @bond:na-sh harmonic 281.31 1.721 # SOURCE3 9 0.0113 - bond_coeff @bond:na-ss harmonic 271.85 1.732 # SOURCE3_SOURCE5 50 0.0325 - bond_coeff @bond:na-sy harmonic 276.32 1.727 # SOURCE3 1 - bond_coeff @bond:nb-nb harmonic 327.23 1.333 # SOURCE1_SOURCE5 98 0.0106 - bond_coeff @bond:nb-pb harmonic 358.21 1.587 # SOURCE1 162 0.0091 - bond_coeff @bond:nc-nc harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065 - bond_coeff @bond:nc-nd harmonic 374.73 1.299 # SOURCE3_SOURCE5 185 0.0074 - bond_coeff @bond:nc-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096 - bond_coeff @bond:nc-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148 - bond_coeff @bond:nc-sy harmonic 473.81 1.555 # SOURCE3 2 - bond_coeff @bond:nd-nd harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065 - bond_coeff @bond:nd-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096 - bond_coeff @bond:nd-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148 - bond_coeff @bond:nd-sy harmonic 473.81 1.555 # SOURCE3 2 - bond_coeff @bond:ne-ne harmonic 235.02 1.422 # SOURCE3_SOURCE5 47 0.0776 - bond_coeff @bond:ne-nf harmonic 432.27 1.263 # SOURCE4_SOURCE5 78 0.0037 - bond_coeff @bond:ne-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 55 0.0223 - bond_coeff @bond:ne-p2 harmonic 387.40 1.563 # SOURCE3 14 0.1325 - bond_coeff @bond:ne-pe harmonic 242.60 1.712 # SOURCE3 28 0.1076 - bond_coeff @bond:ne-px harmonic 250.02 1.702 # SOURCE3 11 0.0883 - bond_coeff @bond:ne-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 94 0.0111 - bond_coeff @bond:ne-s harmonic 503.04 1.537 # SOURCE3 22 0.1708 - bond_coeff @bond:ne-sx harmonic 200.62 1.838 # SOURCE3 7 0.1060 - bond_coeff @bond:ne-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 49 0.0285 - bond_coeff @bond:nf-nf harmonic 235.02 1.422 # SOURCE3_SOURCE5 28 0.0146 - bond_coeff @bond:nf-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 15 0.0138 - bond_coeff @bond:nf-p2 harmonic 387.40 1.563 # SOURCE3 14 - bond_coeff @bond:nf-pf harmonic 242.60 1.712 # SOURCE3 28 - bond_coeff @bond:nf-px harmonic 250.02 1.702 # SOURCE3 11 - bond_coeff @bond:nf-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 84 0.0113 - bond_coeff @bond:nf-s harmonic 503.04 1.537 # SOURCE3 22 - bond_coeff @bond:nf-sx harmonic 200.62 1.838 # SOURCE3 7 - bond_coeff @bond:nf-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 42 0.0197 - bond_coeff @bond:nh-nh harmonic 252.77 1.402 # SOURCE1_SOURCE5 8 0.0109 - bond_coeff @bond:nh-no harmonic 267.93 1.386 # SOURCE4_SOURCE5 22 0.0046 - bond_coeff @bond:nh-o harmonic 316.06 1.263 # SOURCE3_SOURCE5 18 0.0143 - bond_coeff @bond:nh-oh harmonic 175.33 1.416 # SOURCE4_SOURCE5 63 0.0072 - bond_coeff @bond:nh-os harmonic 175.90 1.415 # SOURCE4_SOURCE5 26 0.0063 - bond_coeff @bond:nh-p2 harmonic 268.13 1.679 # SOURCE3 17 0.0872 - bond_coeff @bond:nh-p3 harmonic 229.90 1.730 # SOURCE3 3 0.0016 - bond_coeff @bond:nh-p4 harmonic 247.02 1.706 # SOURCE3 3 0.0008 - bond_coeff @bond:nh-p5 harmonic 274.79 1.671 # SOURCE3 3 0.0007 - bond_coeff @bond:nh-s harmonic 233.85 1.784 # SOURCE3 3 0.0076 - bond_coeff @bond:nh-s4 harmonic 258.92 1.749 # SOURCE3 3 0.0203 - bond_coeff @bond:nh-s6 harmonic 301.91 1.698 # SOURCE4_SOURCE5 93 0.0076 - bond_coeff @bond:nh-sh harmonic 292.49 1.708 # SOURCE3 1 - bond_coeff @bond:nh-ss harmonic 291.53 1.709 # SOURCE1_SOURCE5 58 0.0020 - bond_coeff @bond:nh-sy harmonic 287.18 1.714 # SOURCE4_SOURCE5 239 0.0099 - bond_coeff @bond:n-n1 harmonic 319.16 1.340 # SOUECE3 1 - bond_coeff @bond:n-n2 harmonic 295.31 1.360 # SOURCE3_SOURCE5 272 0.0114 - bond_coeff @bond:n-n3 harmonic 250.92 1.404 # SOURCE3_SOURCE5 87 0.0076 - bond_coeff @bond:n-n4 harmonic 226.87 1.432 # SOURCE3 5 0.0098 - bond_coeff @bond:n-n harmonic 250.83 1.404 # SOURCE3_SOURCE5 47 0.0125 - bond_coeff @bond:n-na harmonic 248.27 1.407 # SOURCE3_SOURCE5 56 0.0060 - bond_coeff @bond:n-nc harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130 - bond_coeff @bond:n-nd harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130 - bond_coeff @bond:n-nh harmonic 253.32 1.402 # SOURCE4_SOURCE5 51 0.0075 - bond_coeff @bond:n-no harmonic 208.29 1.456 # SOURCE3 4 0.0327 - bond_coeff @bond:n-o harmonic 342.80 1.243 # SOURCE3_SOURCE5 16 0.0255 - bond_coeff @bond:n-oh harmonic 181.83 1.406 # SOURCE3_SOURCE5 119 0.0062 - bond_coeff @bond:no-no harmonic 65.41 1.824 # SOURCE3 1 - bond_coeff @bond:no-o harmonic 367.95 1.226 # SOURCE1_SOURCE5 4403 0.0099 - bond_coeff @bond:no-oh harmonic 181.96 1.406 # SOURCE2 1 - bond_coeff @bond:no-os harmonic 172.24 1.421 # SOURCE4_SOURCE5 138 0.0070 - bond_coeff @bond:no-p2 harmonic 224.52 1.738 # SOURCE3 10 0.2231 - bond_coeff @bond:no-p3 harmonic 165.61 1.844 # SOURCE3 3 0.0005 - bond_coeff @bond:no-p4 harmonic 154.11 1.870 # SOURCE3 3 0.0006 - bond_coeff @bond:no-p5 harmonic 170.31 1.834 # SOURCE3 4 0.0020 - bond_coeff @bond:no-s harmonic 264.31 1.742 # SOURCE3 2 - bond_coeff @bond:n-os harmonic 180.04 1.409 # SOURCE4_SOURCE5 73 0.0121 - bond_coeff @bond:no-s4 harmonic 131.30 1.996 # SOURCE3 3 0.0313 - bond_coeff @bond:no-s6 harmonic 138.28 1.976 # SOURCE3 3 0.0520 - bond_coeff @bond:no-sh harmonic 220.82 1.804 # SOURCE3 1 - bond_coeff @bond:no-ss harmonic 206.32 1.828 # SOURCE3 3 0.0244 - bond_coeff @bond:n-p2 harmonic 227.87 1.733 # SOURCE3 8 0.0217 - bond_coeff @bond:n-p3 harmonic 204.42 1.770 # SOURCE3 9 0.0118 - bond_coeff @bond:n-p4 harmonic 227.19 1.734 # SOURCE3 1 - bond_coeff @bond:n-p5 harmonic 238.92 1.717 # SOURCE4_SOURCE5 25 0.0133 - bond_coeff @bond:n-pc harmonic 223.19 1.740 # SOURCE3 3 0.0010 - bond_coeff @bond:n-pd harmonic 223.19 1.740 # SOURCE3 3 - bond_coeff @bond:n-s harmonic 245.64 1.767 # SOURCE3 3 0.0011 - bond_coeff @bond:n-s4 harmonic 244.86 1.768 # SOURCE3_SOURCE5 9 0.0163 - bond_coeff @bond:n-s6 harmonic 283.34 1.719 # SOURCE4_SOURCE5 45 0.0154 - bond_coeff @bond:n-sh harmonic 275.50 1.728 # SOURCE3 4 0.0128 - bond_coeff @bond:n-ss harmonic 277.23 1.726 # SOURCE3_SOURCE5 22 0.0103 - bond_coeff @bond:n-sy harmonic 285.29 1.716 # SOURCE4_SOURCE5 126 0.0086 - bond_coeff @bond:oh-oh harmonic 123.13 1.469 # SOURCE3 1 - bond_coeff @bond:oh-os harmonic 129.12 1.456 # SOURCE4_SOURCE5 49 0.0046 - bond_coeff @bond:oh-p2 harmonic 329.87 1.630 # SOURCE3 8 0.0916 - bond_coeff @bond:oh-p3 harmonic 285.03 1.677 # SOURCE3 3 0.0148 - bond_coeff @bond:oh-p4 harmonic 318.66 1.641 # SOURCE3 4 0.0092 - bond_coeff @bond:oh-p5 harmonic 346.03 1.615 # SOURCE3_SOURCE5 1121 0.0129 - bond_coeff @bond:oh-py harmonic 344.61 1.616 # SOURCE3_SOURCE5 112 0.0110 - bond_coeff @bond:oh-s harmonic 219.79 1.812 # SOURCE3 2 - bond_coeff @bond:oh-s4 harmonic 309.00 1.696 # SOURCE4_SOURCE5 29 0.0100 - bond_coeff @bond:oh-s6 harmonic 373.26 1.635 # SOURCE3_SOURCE5 193 0.0162 - bond_coeff @bond:oh-sh harmonic 312.59 1.692 # SOURCE3 2 0.0003 - bond_coeff @bond:oh-ss harmonic 316.41 1.688 # SOURCE3_SOURCE5 12 0.0167 - bond_coeff @bond:oh-sy harmonic 356.03 1.650 # SOURCE4_SOURCE5 123 0.0037 - bond_coeff @bond:o-o harmonic 141.39 1.430 # SOURCE3 2 0.0500 - bond_coeff @bond:o-oh harmonic 104.37 1.517 # SOURCE3 2 - bond_coeff @bond:o-os harmonic 109.10 1.504 # SOURCE3 3 0.0117 - bond_coeff @bond:o-p2 harmonic 492.04 1.508 # SOURCE3 17 0.0306 - bond_coeff @bond:o-p3 harmonic 480.47 1.515 # SOURCE3 35 0.0297 - bond_coeff @bond:o-p4 harmonic 498.98 1.504 # SOURCE3_SOURCE5 60 0.0565 - bond_coeff @bond:o-p5 harmonic 529.55 1.487 # SOURCE1_SOURCE5 1318 0.0133 - bond_coeff @bond:o-pe harmonic 470.81 1.521 # SOURCE3 20 0.0171 - bond_coeff @bond:o-pf harmonic 470.81 1.521 # SOURCE3 20 - bond_coeff @bond:o-px harmonic 499.66 1.504 # SOURCE3_SOURCE5 45 0.0136 - bond_coeff @bond:o-py harmonic 527.91 1.488 # SOURCE3_SOURCE5 119 0.0072 - bond_coeff @bond:o-s harmonic 226.13 1.802 # SOURCE3 2 - bond_coeff @bond:o-s2 harmonic 417.99 1.599 # SOURCE3 3 0.0707 - bond_coeff @bond:o-s4 harmonic 572.26 1.504 # SOURCE1_SOURCE5 137 0.0127 - bond_coeff @bond:o-s6 harmonic 683.03 1.453 # SOURCE1_SOURCE5 2456 0.0105 - bond_coeff @bond:o-sh harmonic 410.02 1.605 # SOURCE3 2 - bond_coeff @bond:os-os harmonic 124.74 1.465 # SOURCE1_SOURCE5 69 0.0090 - bond_coeff @bond:os-p2 harmonic 396.10 1.573 # SOURCE1 16 - bond_coeff @bond:os-p3 harmonic 287.31 1.674 # SOURCE3_SOURCE5 22 0.0105 - bond_coeff @bond:os-p4 harmonic 323.70 1.636 # SOURCE3 4 0.0057 - bond_coeff @bond:os-p5 harmonic 346.25 1.615 # SOURCE1_SOURCE5 1200 0.0218 - bond_coeff @bond:os-py harmonic 342.10 1.619 # SOURCE3_SOURCE5 68 0.0106 - bond_coeff @bond:os-s harmonic 227.43 1.800 # SOURCE3 3 0.0052 - bond_coeff @bond:o-ss harmonic 567.21 1.507 # SOURCE3_SOURCE5 22 0.0235 - bond_coeff @bond:os-s4 harmonic 312.40 1.692 # SOURCE3_SOURCE5 25 0.0189 - bond_coeff @bond:os-s6 harmonic 387.79 1.623 # SOURCE1_SOURCE5 242 0.0147 - bond_coeff @bond:os-sh harmonic 333.31 1.671 # SOURCE3 3 0.0106 - bond_coeff @bond:os-ss harmonic 301.43 1.704 # SOURCE3 9 0.0277 - bond_coeff @bond:os-sy harmonic 306.02 1.699 # SOURCE3 1 - bond_coeff @bond:o-sx harmonic 555.55 1.513 # SOURCE3_SOURCE5 136 0.0072 - bond_coeff @bond:o-sy harmonic 653.16 1.466 # SOURCE3_SOURCE5 2007 0.0061 - bond_coeff @bond:p2-p2 harmonic 307.63 1.786 # SOURCE3 25 0.3488 - bond_coeff @bond:p2-p3 harmonic 118.00 2.152 # SOURCE3 9 0.1777 - bond_coeff @bond:p2-p4 harmonic 110.68 2.179 # SOUECE3 1 - bond_coeff @bond:p2-p5 harmonic 110.42 2.180 # SOUECE3 1 - bond_coeff @bond:p2-pe harmonic 244.92 1.867 # SOURCE3 16 0.3571 - bond_coeff @bond:p2-pf harmonic 244.92 1.867 # SOURCE3 16 - bond_coeff @bond:p2-s harmonic 375.05 1.772 # SOURCE3 26 0.3014 - bond_coeff @bond:p2-s4 harmonic 126.27 2.190 # SOUECE3 1 - bond_coeff @bond:p2-s6 harmonic 129.28 2.180 # SOUECE3 1 - bond_coeff @bond:p2-sh harmonic 217.02 1.971 # SOURCE3 10 0.2829 - bond_coeff @bond:p2-ss harmonic 219.87 1.966 # SOURCE3 10 0.2739 - bond_coeff @bond:p3-p3 harmonic 101.97 2.214 # SOURCE1 41 - bond_coeff @bond:p3-p4 harmonic 101.50 2.216 # SOURCE3 3 0.0011 - bond_coeff @bond:p3-p5 harmonic 102.21 2.213 # SOURCE3 9 0.0265 - bond_coeff @bond:p3-s harmonic 168.70 2.070 # SOUECE3 1 - bond_coeff @bond:p3-s4 harmonic 161.75 2.087 # SOURCE3 8 0.2235 - bond_coeff @bond:p3-s6 harmonic 165.79 2.077 # SOURCE3 11 0.1420 - bond_coeff @bond:p3-sh harmonic 144.95 2.132 # SOURCE3 3 0.0078 - bond_coeff @bond:p3-ss harmonic 148.86 2.121 # SOURCE3 3 0.0059 - bond_coeff @bond:p4-p4 harmonic 157.68 2.034 # SOURCE1 1 - bond_coeff @bond:p4-p5 harmonic 96.70 2.237 # SOUECE3 1 - bond_coeff @bond:p4-s harmonic 140.16 2.146 # SOURCE3 5 0.0601 - bond_coeff @bond:p4-s4 harmonic 109.64 2.251 # SOUECE3 1 - bond_coeff @bond:p4-s6 harmonic 105.24 2.269 # SOUECE3 1 - bond_coeff @bond:p4-sh harmonic 151.04 2.115 # SOURCE3 4 0.0008 - bond_coeff @bond:p4-ss harmonic 155.14 2.104 # SOURCE3 4 0.0044 - bond_coeff @bond:p5-p5 harmonic 149.95 2.054 # SOURCE1 1 - bond_coeff @bond:p5-s harmonic 239.16 1.934 # SOURCE1_SOURCE5 173 0.0138 - bond_coeff @bond:p5-s4 harmonic 181.84 2.040 # SOUECE3 1 - bond_coeff @bond:p5-s6 harmonic 181.84 2.040 # SOUECE3 1 - bond_coeff @bond:p5-sh harmonic 163.76 2.082 # SOURCE3 3 0.0035 - bond_coeff @bond:p5-ss harmonic 150.09 2.118 # SOURCE4_SOURCE5 70 0.0117 - bond_coeff @bond:pe-pe harmonic 136.46 2.092 # SOURCE3 7 0.1369 - bond_coeff @bond:pe-pf harmonic 149.57 2.055 # SOURCE3 1 - bond_coeff @bond:pe-px harmonic 169.76 2.005 # SOURCE3 12 0.2609 - bond_coeff @bond:pe-py harmonic 161.32 2.025 # SOURCE3 12 0.2617 - bond_coeff @bond:pe-s harmonic 390.65 1.758 # SOURCE3 31 0.3197 - bond_coeff @bond:pe-sx harmonic 133.00 2.168 # SOURCE3 9 0.1743 - bond_coeff @bond:pe-sy harmonic 119.67 2.213 # SOURCE3 6 0.0127 - bond_coeff @bond:pf-pf harmonic 136.46 2.092 # SOURCE3 7 - bond_coeff @bond:pf-px harmonic 169.76 2.005 # SOURCE3 12 - bond_coeff @bond:pf-py harmonic 161.32 2.025 # SOURCE3 12 - bond_coeff @bond:pf-s harmonic 390.65 1.758 # SOURCE3 31 - bond_coeff @bond:pf-sx harmonic 133.00 2.168 # SOURCE3 9 - bond_coeff @bond:pf-sy harmonic 119.67 2.213 # SOURCE3 6 - bond_coeff @bond:px-py harmonic 105.60 2.199 # SOURCE3 5 0.0238 - bond_coeff @bond:px-sx harmonic 111.92 2.242 # SOURCE3 3 0.0119 - bond_coeff @bond:px-sy harmonic 110.14 2.249 # SOURCE3 3 0.0272 - bond_coeff @bond:py-py harmonic 108.87 2.186 # SOURCE3 8 0.0132 - bond_coeff @bond:py-sx harmonic 107.66 2.259 # SOURCE3 7 0.0603 - bond_coeff @bond:py-sy harmonic 128.67 2.182 # SOURCE3 5 0.0047 - bond_coeff @bond:s4-s4 harmonic 243.62 2.080 # SOUECE3 1 - bond_coeff @bond:s4-s6 harmonic 243.62 2.080 # SOUECE3 1 - bond_coeff @bond:s4-sh harmonic 196.89 2.168 # SOURCE3 3 0.0227 - bond_coeff @bond:s4-ss harmonic 197.83 2.166 # SOURCE3 5 0.0247 - bond_coeff @bond:s6-s6 harmonic 243.62 2.080 # SOUECE3 1 - bond_coeff @bond:s6-sh harmonic 227.44 2.108 # SOURCE3 3 0.0144 - bond_coeff @bond:s6-ss harmonic 221.98 2.118 # SOURCE3 5 0.0209 - bond_coeff @bond:sh-sh harmonic 257.31 2.058 # SOURCE2 1 - bond_coeff @bond:sh-ss harmonic 251.60 2.067 # SOURCE3 3 0.0029 - bond_coeff @bond:s-s harmonic 276.08 2.030 # SOURCE3 1 - bond_coeff @bond:s-s2 harmonic 391.11 1.897 # SOURCE1 5 - bond_coeff @bond:s-s4 harmonic 246.05 2.076 # SOURCE3 4 0.0345 - bond_coeff @bond:s-s6 harmonic 270.56 2.038 # SOURCE3 3 0.0311 - bond_coeff @bond:s-sh harmonic 226.34 2.110 # SOURCE3 2 - bond_coeff @bond:s-ss harmonic 238.28 2.089 # SOURCE3 1 - bond_coeff @bond:ss-ss harmonic 248.01 2.073 # SOURCE1_SOURCE5 457 0.0074 - bond_coeff @bond:sx-sx harmonic 119.03 2.391 # SOURCE3 3 0.0185 - bond_coeff @bond:sx-sy harmonic 160.84 2.255 # SOURCE3 5 0.0737 - bond_coeff @bond:sy-sy harmonic 162.69 2.250 # SOURCE3 3 0.0289 - bond_coeff @bond:br-cd harmonic 172.53 1.885 # SOURCE4_SOURCE5 89 0.0082 - bond_coeff @bond:c1-cf harmonic 518.69 1.315 # SOURCE4 6 - bond_coeff @bond:cd-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 46 0.0041 - bond_coeff @bond:cd-n4 harmonic 236.72 1.493 # SOURCE4 7 - bond_coeff @bond:cd-nf harmonic 356.61 1.379 # SOURCE4_SOURCE5 52 0.0115 - bond_coeff @bond:cd-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 253 0.0081 - bond_coeff @bond:cd-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 14 0.0031 - bond_coeff @bond:cd-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 28 0.0024 - bond_coeff @bond:cc-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 11 0.0006 - bond_coeff @bond:cf-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 66 0.0129 - bond_coeff @bond:cf-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 26 0.0077 - bond_coeff @bond:cf-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 36 0.0052 - bond_coeff @bond:cf-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 6 0.0049 - bond_coeff @bond:cf-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 46 0.0106 - bond_coeff @bond:cq-na harmonic 349.52 1.384 # SOURCE4 7 - bond_coeff @bond:cq-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 120 0.0071 - bond_coeff @bond:cl-py harmonic 152.76 2.045 # SOURCE5 45 0.0072 - bond_coeff @bond:f-py harmonic 456.16 1.577 # SOURCE5 25 0.0035 - bond_coeff @bond:py-s harmonic 215.89 1.973 # SOURCE5 17 0.0159 - bond_coeff @bond:cy-nh harmonic 251.08 1.476 # SOURCE5 16 0.0050 - bond_coeff @bond:cy-hx harmonic 386.49 1.091 # SOURCE5 13 0.0007 - bond_coeff @bond:br-ce harmonic 163.42 1.905 # SOURCE5 12 0.0099 - bond_coeff @bond:cc-i harmonic 110.60 2.120 # SOURCE5 11 0.0086 - bond_coeff @bond:cy-n4 harmonic 214.44 1.522 # SOURCE5 11 0.0076 - bond_coeff @bond:cy-p3 harmonic 146.83 1.908 # SOURCE5 10 0.0056 - bond_coeff @bond:cy-na harmonic 279.03 1.446 # SOURCE5 8 0.0049 - bond_coeff @bond:cx-n4 harmonic 234.29 1.496 # SOURCE5 9 0.0009 - bond_coeff @bond:ne-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027 - bond_coeff @bond:cv-ss harmonic 228.75 1.761 # SOURCE5 8 0.0086 - bond_coeff @bond:cy-no harmonic 216.62 1.519 # SOURCE5 7 0.0035 - bond_coeff @bond:ce-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111 - bond_coeff @bond:cd-i harmonic 111.95 2.115 # SOURCE5 7 0.0138 - bond_coeff @bond:cy-s4 harmonic 149.47 1.913 # SOURCE5 5 0.0068 - bond_coeff @bond:n2-sy harmonic 491.42 1.544 # SOURCE5 7 0.0042 - bond_coeff @bond:cc-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108 - bond_coeff @bond:i-s2 harmonic 48.08 2.883 # SOURCE5 5 0.0165 - bond_coeff @bond:br-cy harmonic 144.56 1.951 # SOURCE5 5 0.0056 - bond_coeff @bond:br-cf harmonic 163.42 1.905 # SOURCE5 12 0.0099 - bond_coeff @bond:nf-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027 - bond_coeff @bond:cf-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111 - bond_coeff @bond:cd-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108 - bond_coeff @bond:ss-sy harmonic 177.36 2.212 # SOURCE5 4 0.0105 - bond_coeff @bond:h5-ce harmonic 390.52 1.089 # SOURCE5 4 0.0006 - bond_coeff @bond:h5-cf harmonic 390.52 1.089 # SOURCE5 4 0.0006 - bond_coeff @bond:ce-s4 harmonic 226.75 1.764 # SOURCE5 4 0.0087 - bond_coeff @bond:cf-s4 harmonic 226.69 1.764 # SOURCE5 4 0.0087 - bond_coeff @bond:cy-py harmonic 136.02 1.937 # SOURCE5 4 0.0000 - bond_coeff @bond:cd-o harmonic 649.55 1.219 # SOURCE5 4 0.0015 - bond_coeff @bond:ne-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054 - bond_coeff @bond:nf-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054 - bond_coeff @bond:ce-no harmonic 262.66 1.463 # SOURCE5 3 0.0129 - bond_coeff @bond:cf-no harmonic 262.66 1.463 # SOURCE5 3 0.0129 - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:ow-hw @atom:ow @atom:hw - @bond:hw-hw @atom:hw @atom:hw - @bond:br-br @atom:br @atom:br - @bond:br-c1 @atom:br @atom:c1 - @bond:br-c2 @atom:br @atom:c2 - @bond:br-c @atom:br @atom:c - @bond:br-c3 @atom:br @atom:c3 - @bond:br-ca @atom:br @atom:ca - @bond:br-cc @atom:br @atom:cc - @bond:br-cx @atom:br @atom:cx - @bond:br-n1 @atom:br @atom:n1 - @bond:br-n2 @atom:br @atom:n2 - @bond:br-n @atom:br @atom:n - @bond:br-n3 @atom:br @atom:n3 - @bond:br-n4 @atom:br @atom:n4 - @bond:br-na @atom:br @atom:na - @bond:br-nh @atom:br @atom:nh - @bond:br-no @atom:br @atom:no - @bond:br-o @atom:br @atom:o - @bond:br-oh @atom:br @atom:oh - @bond:br-os @atom:br @atom:os - @bond:br-p2 @atom:br @atom:p2 - @bond:br-p3 @atom:br @atom:p3 - @bond:br-p4 @atom:br @atom:p4 - @bond:br-p5 @atom:br @atom:p5 - @bond:br-s @atom:br @atom:s - @bond:br-s4 @atom:br @atom:s4 - @bond:br-s6 @atom:br @atom:s6 - @bond:br-sh @atom:br @atom:sh - @bond:br-ss @atom:br @atom:ss - @bond:c1-c1 @atom:c1 @atom:c1 - @bond:c1-c2 @atom:c1 @atom:c2 - @bond:c1-c3 @atom:c1 @atom:c3 - @bond:c1-ca @atom:c1 @atom:ca - @bond:c1-ce @atom:c1 @atom:ce - @bond:c1-cg @atom:c1 @atom:cg - @bond:c1-ch @atom:c1 @atom:ch - @bond:c1-cl @atom:c1 @atom:cl - @bond:c1-cx @atom:c1 @atom:cx - @bond:c1-f @atom:c1 @atom:f - @bond:c1-ha @atom:c1 @atom:ha - @bond:c1-hc @atom:c1 @atom:hc - @bond:c1-i @atom:c1 @atom:i - @bond:c1-n1 @atom:c1 @atom:n1 - @bond:c1-n2 @atom:c1 @atom:n2 - @bond:c1-n3 @atom:c1 @atom:n3 - @bond:c1-n4 @atom:c1 @atom:n4 - @bond:c1-n @atom:c1 @atom:n - @bond:c1-na @atom:c1 @atom:na - @bond:c1-ne @atom:c1 @atom:ne - @bond:c1-nf @atom:c1 @atom:nf - @bond:c1-nh @atom:c1 @atom:nh - @bond:c1-no @atom:c1 @atom:no - @bond:c1-o @atom:c1 @atom:o - @bond:c1-oh @atom:c1 @atom:oh - @bond:c1-os @atom:c1 @atom:os - @bond:c1-p2 @atom:c1 @atom:p2 - @bond:c1-p3 @atom:c1 @atom:p3 - @bond:c1-p4 @atom:c1 @atom:p4 - @bond:c1-p5 @atom:c1 @atom:p5 - @bond:c1-s2 @atom:c1 @atom:s2 - @bond:c1-s @atom:c1 @atom:s - @bond:c1-s4 @atom:c1 @atom:s4 - @bond:c1-s6 @atom:c1 @atom:s6 - @bond:c1-sh @atom:c1 @atom:sh - @bond:c1-ss @atom:c1 @atom:ss - @bond:c2-c2 @atom:c2 @atom:c2 - @bond:c2-c3 @atom:c2 @atom:c3 - @bond:c2-ca @atom:c2 @atom:ca - @bond:c2-cc @atom:c2 @atom:cc - @bond:c2-cd @atom:c2 @atom:cd - @bond:c2-ce @atom:c2 @atom:ce - @bond:c2-cf @atom:c2 @atom:cf - @bond:c2-cl @atom:c2 @atom:cl - @bond:c2-cu @atom:c2 @atom:cu - @bond:c2-cx @atom:c2 @atom:cx - @bond:c2-cy @atom:c2 @atom:cy - @bond:c2-f @atom:c2 @atom:f - @bond:c2-h4 @atom:c2 @atom:h4 - @bond:c2-h5 @atom:c2 @atom:h5 - @bond:c2-ha @atom:c2 @atom:ha - @bond:c2-hc @atom:c2 @atom:hc - @bond:c2-hx @atom:c2 @atom:hx - @bond:c2-i @atom:c2 @atom:i - @bond:c2-n1 @atom:c2 @atom:n1 - @bond:c2-n2 @atom:c2 @atom:n2 - @bond:c2-n3 @atom:c2 @atom:n3 - @bond:c2-n @atom:c2 @atom:n - @bond:c2-n4 @atom:c2 @atom:n4 - @bond:c2-na @atom:c2 @atom:na - @bond:c2-nc @atom:c2 @atom:nc - @bond:c2-nd @atom:c2 @atom:nd - @bond:c2-ne @atom:c2 @atom:ne - @bond:c2-nf @atom:c2 @atom:nf - @bond:c2-nh @atom:c2 @atom:nh - @bond:c2-no @atom:c2 @atom:no - @bond:c2-o @atom:c2 @atom:o - @bond:c2-oh @atom:c2 @atom:oh - @bond:c2-os @atom:c2 @atom:os - @bond:c2-p2 @atom:c2 @atom:p2 - @bond:c2-p3 @atom:c2 @atom:p3 - @bond:c2-p4 @atom:c2 @atom:p4 - @bond:c2-p5 @atom:c2 @atom:p5 - @bond:c2-pe @atom:c2 @atom:pe - @bond:c2-pf @atom:c2 @atom:pf - @bond:c2-s2 @atom:c2 @atom:s2 - @bond:c2-s @atom:c2 @atom:s - @bond:c2-s4 @atom:c2 @atom:s4 - @bond:c2-s6 @atom:c2 @atom:s6 - @bond:c2-sh @atom:c2 @atom:sh - @bond:c2-ss @atom:c2 @atom:ss - @bond:c3-c3 @atom:c3 @atom:c3 - @bond:c3-ca @atom:c3 @atom:ca - @bond:c3-cc @atom:c3 @atom:cc - @bond:c3-cd @atom:c3 @atom:cd - @bond:c3-ce @atom:c3 @atom:ce - @bond:c3-cf @atom:c3 @atom:cf - @bond:c3-cl @atom:c3 @atom:cl - @bond:c3-cu @atom:c3 @atom:cu - @bond:c3-cv @atom:c3 @atom:cv - @bond:c3-cx @atom:c3 @atom:cx - @bond:c3-cy @atom:c3 @atom:cy - @bond:c3-f @atom:c3 @atom:f - @bond:c3-h1 @atom:c3 @atom:h1 - @bond:c3-h2 @atom:c3 @atom:h2 - @bond:c3-h3 @atom:c3 @atom:h3 - @bond:c3-hc @atom:c3 @atom:hc - @bond:c3-hx @atom:c3 @atom:hx - @bond:c3-i @atom:c3 @atom:i - @bond:c3-n1 @atom:c3 @atom:n1 - @bond:c3-n2 @atom:c3 @atom:n2 - @bond:c3-n @atom:c3 @atom:n - @bond:c3-n3 @atom:c3 @atom:n3 - @bond:c3-n4 @atom:c3 @atom:n4 - @bond:c3-na @atom:c3 @atom:na - 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@bond:cc-ne @atom:cc @atom:ne - @bond:cc-nf @atom:cc @atom:nf - @bond:cc-nh @atom:cc @atom:nh - @bond:cc-no @atom:cc @atom:no - @bond:cc-oh @atom:cc @atom:oh - @bond:cc-os @atom:cc @atom:os - @bond:cc-pd @atom:cc @atom:pd - @bond:cc-sh @atom:cc @atom:sh - @bond:cc-ss @atom:cc @atom:ss - @bond:cc-sx @atom:cc @atom:sx - @bond:cc-sy @atom:cc @atom:sy - @bond:c-cu @atom:c @atom:cu - @bond:c-cx @atom:c @atom:cx - @bond:c-cy @atom:c @atom:cy - @bond:cd-cd @atom:cd @atom:cd - @bond:cd-ce @atom:cd @atom:ce - @bond:cd-cf @atom:cd @atom:cf - @bond:cd-cg @atom:cd @atom:cg - @bond:cd-ch @atom:cd @atom:ch - @bond:cd-cl @atom:cd @atom:cl - @bond:cd-cx @atom:cd @atom:cx - @bond:cd-cy @atom:cd @atom:cy - @bond:cd-h4 @atom:cd @atom:h4 - @bond:cd-h5 @atom:cd @atom:h5 - @bond:cd-ha @atom:cd @atom:ha - @bond:cd-n2 @atom:cd @atom:n2 - @bond:cd-n @atom:cd @atom:n - @bond:cd-na @atom:cd @atom:na - @bond:cd-nc @atom:cd @atom:nc - @bond:cd-nd @atom:cd @atom:nd - @bond:cd-ne @atom:cd @atom:ne - @bond:cd-nh @atom:cd @atom:nh - @bond:cd-oh @atom:cd @atom:oh - @bond:cd-os @atom:cd @atom:os - @bond:cd-pc @atom:cd @atom:pc - @bond:cd-ss @atom:cd @atom:ss - @bond:cd-sy @atom:cd @atom:sy - @bond:ce-ce @atom:ce @atom:ce - @bond:ce-cf @atom:ce @atom:cf - @bond:ce-cg @atom:ce @atom:cg - @bond:ce-ch @atom:ce @atom:ch - @bond:ce-cl @atom:ce @atom:cl - @bond:ce-cx @atom:ce @atom:cx - @bond:ce-cy @atom:ce @atom:cy - @bond:ce-h4 @atom:ce @atom:h4 - @bond:ce-ha @atom:ce @atom:ha - @bond:ce-n1 @atom:ce @atom:n1 - @bond:ce-n2 @atom:ce @atom:n2 - @bond:ce-n @atom:ce @atom:n - @bond:ce-na @atom:ce @atom:na - @bond:ce-ne @atom:ce @atom:ne - @bond:ce-nf @atom:ce @atom:nf - @bond:ce-nh @atom:ce @atom:nh - @bond:ce-oh @atom:ce @atom:oh - @bond:ce-os @atom:ce @atom:os - @bond:ce-p2 @atom:ce @atom:p2 - @bond:ce-pe @atom:ce @atom:pe - @bond:ce-px @atom:ce @atom:px - @bond:ce-py @atom:ce @atom:py - @bond:ce-s @atom:ce @atom:s - @bond:ce-ss @atom:ce @atom:ss - @bond:ce-sx @atom:ce @atom:sx - @bond:ce-sy @atom:ce @atom:sy - @bond:c-f @atom:c @atom:f - @bond:cf-cf @atom:cf @atom:cf - @bond:cf-cg @atom:cf @atom:cg - @bond:cf-ch @atom:cf @atom:ch - @bond:cf-h4 @atom:cf @atom:h4 - @bond:cf-ha @atom:cf @atom:ha - @bond:cf-n1 @atom:cf @atom:n1 - @bond:cf-n2 @atom:cf @atom:n2 - @bond:cf-n @atom:cf @atom:n - @bond:cf-ne @atom:cf @atom:ne - @bond:cf-nf @atom:cf @atom:nf - @bond:cf-nh @atom:cf @atom:nh - @bond:cf-oh @atom:cf @atom:oh - @bond:cf-os @atom:cf @atom:os - @bond:cf-p2 @atom:cf @atom:p2 - @bond:cf-pf @atom:cf @atom:pf - @bond:cf-px @atom:cf @atom:px - @bond:cf-py @atom:cf @atom:py - @bond:cf-s @atom:cf @atom:s - @bond:cf-sx @atom:cf @atom:sx - @bond:cf-sy @atom:cf @atom:sy - @bond:cg-cg @atom:cg @atom:cg - @bond:cg-ch @atom:cg @atom:ch - @bond:cg-n1 @atom:cg @atom:n1 - @bond:cg-ne @atom:cg @atom:ne - @bond:cg-pe @atom:cg @atom:pe - @bond:c-h4 @atom:c @atom:h4 - @bond:c-h5 @atom:c @atom:h5 - @bond:c-ha @atom:c @atom:ha - @bond:ch-ch @atom:ch @atom:ch - @bond:ch-n1 @atom:ch @atom:n1 - @bond:ch-nf @atom:ch @atom:nf - @bond:ch-pf @atom:ch @atom:pf - @bond:c-i @atom:c @atom:i - @bond:cl-cl @atom:cl @atom:cl - @bond:cl-cx @atom:cl @atom:cx - @bond:cl-cy @atom:cl @atom:cy - @bond:cl-n1 @atom:cl @atom:n1 - @bond:cl-n2 @atom:cl @atom:n2 - @bond:cl-n3 @atom:cl @atom:n3 - @bond:cl-n @atom:cl @atom:n - @bond:cl-n4 @atom:cl @atom:n4 - @bond:cl-na @atom:cl @atom:na - @bond:cl-nh @atom:cl @atom:nh - @bond:cl-no @atom:cl @atom:no - @bond:cl-o @atom:cl @atom:o - @bond:cl-oh @atom:cl @atom:oh - @bond:cl-os @atom:cl @atom:os - @bond:cl-p2 @atom:cl @atom:p2 - @bond:cl-p3 @atom:cl @atom:p3 - @bond:cl-p4 @atom:cl @atom:p4 - @bond:cl-p5 @atom:cl @atom:p5 - @bond:cl-pb @atom:cl @atom:pb - @bond:cl-s @atom:cl @atom:s - @bond:cl-s2 @atom:cl @atom:s2 - @bond:cl-s4 @atom:cl @atom:s4 - @bond:cl-s6 @atom:cl @atom:s6 - @bond:cl-sh @atom:cl @atom:sh - @bond:cl-ss @atom:cl @atom:ss - @bond:cl-sx @atom:cl @atom:sx - @bond:cl-sy @atom:cl @atom:sy - @bond:c-n2 @atom:c @atom:n2 - @bond:c-n4 @atom:c @atom:n4 - @bond:c-n @atom:c @atom:n - @bond:c-nc @atom:c @atom:nc - @bond:c-nd @atom:c @atom:nd - @bond:c-ne @atom:c @atom:ne - @bond:c-nf @atom:c @atom:nf - @bond:c-no @atom:c @atom:no - @bond:c-o @atom:c @atom:o - @bond:c-oh @atom:c @atom:oh - @bond:c-os @atom:c @atom:os - @bond:c-p2 @atom:c @atom:p2 - @bond:c-p3 @atom:c @atom:p3 - @bond:c-p4 @atom:c @atom:p4 - @bond:c-p5 @atom:c @atom:p5 - @bond:cp-cp @atom:cp @atom:cp - @bond:cp-cq @atom:cp @atom:cq - @bond:c-pe @atom:c @atom:pe - @bond:c-pf @atom:c @atom:pf - @bond:cp-na @atom:cp @atom:na - @bond:cp-nb @atom:cp @atom:nb - @bond:c-px @atom:c @atom:px - @bond:c-py @atom:c @atom:py - @bond:cq-cq @atom:cq @atom:cq - @bond:c-s @atom:c @atom:s - @bond:c-s4 @atom:c @atom:s4 - @bond:c-s6 @atom:c @atom:s6 - @bond:c-sh @atom:c @atom:sh - @bond:c-ss @atom:c @atom:ss - @bond:c-sx @atom:c @atom:sx - @bond:c-sy @atom:c @atom:sy - @bond:cu-cu @atom:cu @atom:cu - @bond:cu-cx @atom:cu @atom:cx - @bond:cu-ha @atom:cu @atom:ha - @bond:cv-cv @atom:cv @atom:cv - @bond:cv-cy @atom:cv @atom:cy - @bond:cv-ha @atom:cv @atom:ha - @bond:cx-cv @atom:cx @atom:cv - @bond:cx-cx @atom:cx @atom:cx - @bond:cx-cy @atom:cx @atom:cy - @bond:cx-f @atom:cx @atom:f - @bond:cx-h1 @atom:cx @atom:h1 - @bond:cx-h2 @atom:cx @atom:h2 - @bond:cx-hc @atom:cx @atom:hc - @bond:cx-hx @atom:cx @atom:hx - @bond:cx-n2 @atom:cx @atom:n2 - @bond:cx-n3 @atom:cx @atom:n3 - @bond:cx-n @atom:cx @atom:n - @bond:cx-na @atom:cx @atom:na - @bond:cx-nh @atom:cx @atom:nh - @bond:cx-oh @atom:cx @atom:oh - @bond:cx-os @atom:cx @atom:os - @bond:cx-p3 @atom:cx @atom:p3 - @bond:cx-s4 @atom:cx @atom:s4 - @bond:cx-s6 @atom:cx @atom:s6 - @bond:cx-ss @atom:cx @atom:ss - @bond:cy-cy @atom:cy @atom:cy - @bond:cy-f @atom:cy @atom:f - @bond:cy-h1 @atom:cy @atom:h1 - @bond:cy-h2 @atom:cy @atom:h2 - @bond:cy-hc @atom:cy @atom:hc - @bond:cy-n @atom:cy @atom:n - @bond:cy-n3 @atom:cy @atom:n3 - @bond:cy-oh @atom:cy @atom:oh - @bond:cy-os @atom:cy @atom:os - @bond:cy-s6 @atom:cy @atom:s6 - @bond:cy-ss @atom:cy @atom:ss - @bond:cz-nh @atom:cz @atom:nh - @bond:f-n1 @atom:f @atom:n1 - @bond:f-n2 @atom:f @atom:n2 - @bond:f-n3 @atom:f @atom:n3 - @bond:f-n @atom:f @atom:n - @bond:f-n4 @atom:f @atom:n4 - @bond:f-na @atom:f @atom:na - @bond:f-nh @atom:f @atom:nh - @bond:f-no @atom:f @atom:no - @bond:f-o @atom:f @atom:o - @bond:f-oh @atom:f @atom:oh - @bond:f-os @atom:f @atom:os - @bond:f-p2 @atom:f @atom:p2 - @bond:f-p3 @atom:f @atom:p3 - @bond:f-p4 @atom:f @atom:p4 - @bond:f-p5 @atom:f @atom:p5 - @bond:f-s2 @atom:f @atom:s2 - @bond:f-s @atom:f @atom:s - @bond:f-s4 @atom:f @atom:s4 - @bond:f-s6 @atom:f @atom:s6 - @bond:f-sh @atom:f @atom:sh - @bond:f-ss @atom:f @atom:ss - @bond:hn-n1 @atom:hn @atom:n1 - @bond:hn-n2 @atom:hn @atom:n2 - @bond:hn-n3 @atom:hn @atom:n3 - @bond:hn-n @atom:hn @atom:n - @bond:hn-n4 @atom:hn @atom:n4 - @bond:hn-na @atom:hn @atom:na - @bond:hn-nh @atom:hn @atom:nh - @bond:hn-no @atom:hn @atom:no - @bond:ho-o @atom:ho @atom:o - @bond:ho-oh @atom:ho @atom:oh - @bond:hp-p2 @atom:hp @atom:p2 - @bond:hp-p3 @atom:hp @atom:p3 - @bond:hp-p4 @atom:hp @atom:p4 - @bond:hp-p5 @atom:hp @atom:p5 - @bond:hs-s @atom:hs @atom:s - @bond:hs-s4 @atom:hs @atom:s4 - @bond:hs-s6 @atom:hs @atom:s6 - @bond:hs-sh @atom:hs @atom:sh - @bond:i-i @atom:i @atom:i - @bond:i-n1 @atom:i @atom:n1 - @bond:i-n2 @atom:i @atom:n2 - @bond:i-n @atom:i @atom:n - @bond:i-n3 @atom:i @atom:n3 - @bond:i-n4 @atom:i @atom:n4 - @bond:i-na @atom:i @atom:na - @bond:i-nh @atom:i @atom:nh - @bond:i-no @atom:i @atom:no - @bond:i-o @atom:i @atom:o - @bond:i-oh @atom:i @atom:oh - @bond:i-os @atom:i @atom:os - @bond:i-p2 @atom:i @atom:p2 - @bond:i-p3 @atom:i @atom:p3 - @bond:i-p4 @atom:i @atom:p4 - @bond:i-p5 @atom:i @atom:p5 - @bond:i-s @atom:i @atom:s - @bond:i-s4 @atom:i @atom:s4 - @bond:i-s6 @atom:i @atom:s6 - @bond:i-sh @atom:i @atom:sh - @bond:i-ss @atom:i @atom:ss - @bond:n1-n1 @atom:n1 @atom:n1 - @bond:n1-n2 @atom:n1 @atom:n2 - @bond:n1-n3 @atom:n1 @atom:n3 - @bond:n1-n4 @atom:n1 @atom:n4 - @bond:n1-na @atom:n1 @atom:na - @bond:n1-nc @atom:n1 @atom:nc - @bond:n1-nd @atom:n1 @atom:nd - @bond:n1-ne @atom:n1 @atom:ne - @bond:n1-nf @atom:n1 @atom:nf - @bond:n1-nh @atom:n1 @atom:nh - @bond:n1-no @atom:n1 @atom:no - @bond:n1-o @atom:n1 @atom:o - @bond:n1-oh @atom:n1 @atom:oh - @bond:n1-os @atom:n1 @atom:os - @bond:n1-p2 @atom:n1 @atom:p2 - @bond:n1-p3 @atom:n1 @atom:p3 - @bond:n1-p4 @atom:n1 @atom:p4 - @bond:n1-p5 @atom:n1 @atom:p5 - @bond:n1-s2 @atom:n1 @atom:s2 - @bond:n1-s @atom:n1 @atom:s - @bond:n1-s4 @atom:n1 @atom:s4 - @bond:n1-s6 @atom:n1 @atom:s6 - @bond:n1-sh @atom:n1 @atom:sh - @bond:n1-ss @atom:n1 @atom:ss - @bond:n2-n2 @atom:n2 @atom:n2 - @bond:n2-n3 @atom:n2 @atom:n3 - @bond:n2-n4 @atom:n2 @atom:n4 - @bond:n2-na @atom:n2 @atom:na - @bond:n2-nc @atom:n2 @atom:nc - @bond:n2-nd @atom:n2 @atom:nd - @bond:n2-ne @atom:n2 @atom:ne - @bond:n2-nf @atom:n2 @atom:nf - @bond:n2-nh @atom:n2 @atom:nh - @bond:n2-no @atom:n2 @atom:no - @bond:n2-o @atom:n2 @atom:o - @bond:n2-oh @atom:n2 @atom:oh - @bond:n2-os @atom:n2 @atom:os - @bond:n2-p2 @atom:n2 @atom:p2 - @bond:n2-p3 @atom:n2 @atom:p3 - @bond:n2-p4 @atom:n2 @atom:p4 - @bond:n2-p5 @atom:n2 @atom:p5 - @bond:n2-pe @atom:n2 @atom:pe - @bond:n2-pf @atom:n2 @atom:pf - @bond:n2-s2 @atom:n2 @atom:s2 - @bond:n2-s4 @atom:n2 @atom:s4 - @bond:n2-s @atom:n2 @atom:s - @bond:n2-s6 @atom:n2 @atom:s6 - @bond:n2-sh @atom:n2 @atom:sh - @bond:n2-ss @atom:n2 @atom:ss - @bond:n3-n3 @atom:n3 @atom:n3 - @bond:n3-n4 @atom:n3 @atom:n4 - @bond:n3-na @atom:n3 @atom:na - @bond:n3-nh @atom:n3 @atom:nh - @bond:n3-no @atom:n3 @atom:no - @bond:n3-o @atom:n3 @atom:o - @bond:n3-oh @atom:n3 @atom:oh - @bond:n3-os @atom:n3 @atom:os - @bond:n3-p2 @atom:n3 @atom:p2 - @bond:n3-p3 @atom:n3 @atom:p3 - @bond:n3-p4 @atom:n3 @atom:p4 - @bond:n3-p5 @atom:n3 @atom:p5 - @bond:n3-py @atom:n3 @atom:py - @bond:n3-s @atom:n3 @atom:s - @bond:n3-s4 @atom:n3 @atom:s4 - @bond:n3-s6 @atom:n3 @atom:s6 - @bond:n3-sh @atom:n3 @atom:sh - @bond:n3-ss @atom:n3 @atom:ss - @bond:n3-sy @atom:n3 @atom:sy - @bond:n4-n4 @atom:n4 @atom:n4 - @bond:n4-na @atom:n4 @atom:na - @bond:n4-nh @atom:n4 @atom:nh - @bond:n4-no @atom:n4 @atom:no - @bond:n4-o @atom:n4 @atom:o - @bond:n4-oh @atom:n4 @atom:oh - @bond:n4-os @atom:n4 @atom:os - @bond:n4-p2 @atom:n4 @atom:p2 - @bond:n4-p3 @atom:n4 @atom:p3 - @bond:n4-p4 @atom:n4 @atom:p4 - @bond:n4-p5 @atom:n4 @atom:p5 - @bond:n4-py @atom:n4 @atom:py - @bond:n4-s @atom:n4 @atom:s - @bond:n4-s4 @atom:n4 @atom:s4 - @bond:n4-s6 @atom:n4 @atom:s6 - @bond:n4-sh @atom:n4 @atom:sh - @bond:n4-ss @atom:n4 @atom:ss - @bond:na-na @atom:na @atom:na - @bond:na-nb @atom:na @atom:nb - @bond:na-nc @atom:na @atom:nc - @bond:na-nd @atom:na @atom:nd - @bond:na-nh @atom:na @atom:nh - @bond:na-no @atom:na @atom:no - @bond:na-o @atom:na @atom:o - @bond:na-oh @atom:na @atom:oh - @bond:na-os @atom:na @atom:os - @bond:na-p2 @atom:na @atom:p2 - @bond:na-p3 @atom:na @atom:p3 - @bond:na-p4 @atom:na @atom:p4 - @bond:na-p5 @atom:na @atom:p5 - @bond:na-pc @atom:na @atom:pc - @bond:na-pd @atom:na @atom:pd - @bond:na-py @atom:na @atom:py - @bond:na-s @atom:na @atom:s - @bond:na-s4 @atom:na @atom:s4 - @bond:na-s6 @atom:na @atom:s6 - @bond:na-sh @atom:na @atom:sh - @bond:na-ss @atom:na @atom:ss - @bond:na-sy @atom:na @atom:sy - @bond:nb-nb @atom:nb @atom:nb - @bond:nb-pb @atom:nb @atom:pb - @bond:nc-nc @atom:nc @atom:nc - @bond:nc-nd @atom:nc @atom:nd - @bond:nc-os @atom:nc @atom:os - @bond:nc-ss @atom:nc @atom:ss - @bond:nc-sy @atom:nc @atom:sy - @bond:nd-nd @atom:nd @atom:nd - @bond:nd-os @atom:nd @atom:os - @bond:nd-ss @atom:nd @atom:ss - @bond:nd-sy @atom:nd @atom:sy - @bond:ne-ne @atom:ne @atom:ne - @bond:ne-nf @atom:ne @atom:nf - @bond:ne-o @atom:ne @atom:o - @bond:ne-p2 @atom:ne @atom:p2 - @bond:ne-pe @atom:ne @atom:pe - @bond:ne-px @atom:ne @atom:px - @bond:ne-py @atom:ne @atom:py - @bond:ne-s @atom:ne @atom:s - @bond:ne-sx @atom:ne @atom:sx - @bond:ne-sy @atom:ne @atom:sy - @bond:nf-nf @atom:nf @atom:nf - @bond:nf-o @atom:nf @atom:o - @bond:nf-p2 @atom:nf @atom:p2 - @bond:nf-pf @atom:nf @atom:pf - @bond:nf-px @atom:nf @atom:px - @bond:nf-py @atom:nf @atom:py - @bond:nf-s @atom:nf @atom:s - @bond:nf-sx @atom:nf @atom:sx - @bond:nf-sy @atom:nf @atom:sy - @bond:nh-nh @atom:nh @atom:nh - @bond:nh-no @atom:nh @atom:no - @bond:nh-o @atom:nh @atom:o - @bond:nh-oh @atom:nh @atom:oh - @bond:nh-os @atom:nh @atom:os - @bond:nh-p2 @atom:nh @atom:p2 - @bond:nh-p3 @atom:nh @atom:p3 - @bond:nh-p4 @atom:nh @atom:p4 - @bond:nh-p5 @atom:nh @atom:p5 - @bond:nh-s @atom:nh @atom:s - @bond:nh-s4 @atom:nh @atom:s4 - @bond:nh-s6 @atom:nh @atom:s6 - @bond:nh-sh @atom:nh @atom:sh - @bond:nh-ss @atom:nh @atom:ss - @bond:nh-sy @atom:nh @atom:sy - @bond:n-n1 @atom:n @atom:n1 - @bond:n-n2 @atom:n @atom:n2 - @bond:n-n3 @atom:n @atom:n3 - @bond:n-n4 @atom:n @atom:n4 - @bond:n-n @atom:n @atom:n - @bond:n-na @atom:n @atom:na - @bond:n-nc @atom:n @atom:nc - @bond:n-nd @atom:n @atom:nd - @bond:n-nh @atom:n @atom:nh - @bond:n-no @atom:n @atom:no - @bond:n-o @atom:n @atom:o - @bond:n-oh @atom:n @atom:oh - @bond:no-no @atom:no @atom:no - @bond:no-o @atom:no @atom:o - @bond:no-oh @atom:no @atom:oh - @bond:no-os @atom:no @atom:os - @bond:no-p2 @atom:no @atom:p2 - @bond:no-p3 @atom:no @atom:p3 - @bond:no-p4 @atom:no @atom:p4 - @bond:no-p5 @atom:no @atom:p5 - @bond:no-s @atom:no @atom:s - @bond:n-os @atom:n @atom:os - @bond:no-s4 @atom:no @atom:s4 - @bond:no-s6 @atom:no @atom:s6 - @bond:no-sh @atom:no @atom:sh - @bond:no-ss @atom:no @atom:ss - @bond:n-p2 @atom:n @atom:p2 - @bond:n-p3 @atom:n @atom:p3 - @bond:n-p4 @atom:n @atom:p4 - @bond:n-p5 @atom:n @atom:p5 - @bond:n-pc @atom:n @atom:pc - @bond:n-pd @atom:n @atom:pd - @bond:n-s @atom:n @atom:s - @bond:n-s4 @atom:n @atom:s4 - @bond:n-s6 @atom:n @atom:s6 - @bond:n-sh @atom:n @atom:sh - @bond:n-ss @atom:n @atom:ss - @bond:n-sy @atom:n @atom:sy - @bond:oh-oh @atom:oh @atom:oh - @bond:oh-os @atom:oh @atom:os - @bond:oh-p2 @atom:oh @atom:p2 - @bond:oh-p3 @atom:oh @atom:p3 - @bond:oh-p4 @atom:oh @atom:p4 - @bond:oh-p5 @atom:oh @atom:p5 - @bond:oh-py @atom:oh @atom:py - @bond:oh-s @atom:oh @atom:s - @bond:oh-s4 @atom:oh @atom:s4 - @bond:oh-s6 @atom:oh @atom:s6 - @bond:oh-sh @atom:oh @atom:sh - @bond:oh-ss @atom:oh @atom:ss - @bond:oh-sy @atom:oh @atom:sy - @bond:o-o @atom:o @atom:o - @bond:o-oh @atom:o @atom:oh - @bond:o-os @atom:o @atom:os - @bond:o-p2 @atom:o @atom:p2 - @bond:o-p3 @atom:o @atom:p3 - @bond:o-p4 @atom:o @atom:p4 - @bond:o-p5 @atom:o @atom:p5 - @bond:o-pe @atom:o @atom:pe - @bond:o-pf @atom:o @atom:pf - @bond:o-px @atom:o @atom:px - @bond:o-py @atom:o @atom:py - @bond:o-s @atom:o @atom:s - @bond:o-s2 @atom:o @atom:s2 - @bond:o-s4 @atom:o @atom:s4 - @bond:o-s6 @atom:o @atom:s6 - @bond:o-sh @atom:o @atom:sh - @bond:os-os @atom:os @atom:os - @bond:os-p2 @atom:os @atom:p2 - @bond:os-p3 @atom:os @atom:p3 - @bond:os-p4 @atom:os @atom:p4 - @bond:os-p5 @atom:os @atom:p5 - @bond:os-py @atom:os @atom:py - @bond:os-s @atom:os @atom:s - @bond:o-ss @atom:o @atom:ss - @bond:os-s4 @atom:os @atom:s4 - @bond:os-s6 @atom:os @atom:s6 - @bond:os-sh @atom:os @atom:sh - @bond:os-ss @atom:os @atom:ss - @bond:os-sy @atom:os @atom:sy - @bond:o-sx @atom:o @atom:sx - @bond:o-sy @atom:o @atom:sy - @bond:p2-p2 @atom:p2 @atom:p2 - @bond:p2-p3 @atom:p2 @atom:p3 - @bond:p2-p4 @atom:p2 @atom:p4 - @bond:p2-p5 @atom:p2 @atom:p5 - @bond:p2-pe @atom:p2 @atom:pe - @bond:p2-pf @atom:p2 @atom:pf - @bond:p2-s @atom:p2 @atom:s - @bond:p2-s4 @atom:p2 @atom:s4 - @bond:p2-s6 @atom:p2 @atom:s6 - @bond:p2-sh @atom:p2 @atom:sh - @bond:p2-ss @atom:p2 @atom:ss - @bond:p3-p3 @atom:p3 @atom:p3 - @bond:p3-p4 @atom:p3 @atom:p4 - @bond:p3-p5 @atom:p3 @atom:p5 - @bond:p3-s @atom:p3 @atom:s - @bond:p3-s4 @atom:p3 @atom:s4 - @bond:p3-s6 @atom:p3 @atom:s6 - @bond:p3-sh @atom:p3 @atom:sh - @bond:p3-ss @atom:p3 @atom:ss - @bond:p4-p4 @atom:p4 @atom:p4 - @bond:p4-p5 @atom:p4 @atom:p5 - @bond:p4-s @atom:p4 @atom:s - @bond:p4-s4 @atom:p4 @atom:s4 - @bond:p4-s6 @atom:p4 @atom:s6 - @bond:p4-sh @atom:p4 @atom:sh - @bond:p4-ss @atom:p4 @atom:ss - @bond:p5-p5 @atom:p5 @atom:p5 - @bond:p5-s @atom:p5 @atom:s - @bond:p5-s4 @atom:p5 @atom:s4 - @bond:p5-s6 @atom:p5 @atom:s6 - @bond:p5-sh @atom:p5 @atom:sh - @bond:p5-ss @atom:p5 @atom:ss - @bond:pe-pe @atom:pe @atom:pe - @bond:pe-pf @atom:pe @atom:pf - @bond:pe-px @atom:pe @atom:px - @bond:pe-py @atom:pe @atom:py - @bond:pe-s @atom:pe @atom:s - @bond:pe-sx @atom:pe @atom:sx - @bond:pe-sy @atom:pe @atom:sy - @bond:pf-pf @atom:pf @atom:pf - @bond:pf-px @atom:pf @atom:px - @bond:pf-py @atom:pf @atom:py - @bond:pf-s @atom:pf @atom:s - @bond:pf-sx @atom:pf @atom:sx - @bond:pf-sy @atom:pf @atom:sy - @bond:px-py @atom:px @atom:py - @bond:px-sx @atom:px @atom:sx - @bond:px-sy @atom:px @atom:sy - @bond:py-py @atom:py @atom:py - @bond:py-sx @atom:py @atom:sx - @bond:py-sy @atom:py @atom:sy - @bond:s4-s4 @atom:s4 @atom:s4 - @bond:s4-s6 @atom:s4 @atom:s6 - @bond:s4-sh @atom:s4 @atom:sh - @bond:s4-ss @atom:s4 @atom:ss - @bond:s6-s6 @atom:s6 @atom:s6 - @bond:s6-sh @atom:s6 @atom:sh - @bond:s6-ss @atom:s6 @atom:ss - @bond:sh-sh @atom:sh @atom:sh - @bond:sh-ss @atom:sh @atom:ss - @bond:s-s @atom:s @atom:s - @bond:s-s2 @atom:s @atom:s2 - @bond:s-s4 @atom:s @atom:s4 - @bond:s-s6 @atom:s @atom:s6 - @bond:s-sh @atom:s @atom:sh - @bond:s-ss @atom:s @atom:ss - @bond:ss-ss @atom:ss @atom:ss - @bond:sx-sx @atom:sx @atom:sx - @bond:sx-sy @atom:sx @atom:sy - @bond:sy-sy @atom:sy @atom:sy - @bond:br-cd @atom:br @atom:cd - @bond:c1-cf @atom:c1 @atom:cf - @bond:cd-f @atom:cd @atom:f - @bond:cd-n4 @atom:cd @atom:n4 - @bond:cd-nf @atom:cd @atom:nf - @bond:cd-no @atom:cd @atom:no - @bond:cd-sh @atom:cd @atom:sh - @bond:cd-sx @atom:cd @atom:sx - @bond:cc-cy @atom:cc @atom:cy - @bond:cf-cl @atom:cf @atom:cl - @bond:cf-cx @atom:cf @atom:cx - @bond:cf-cy @atom:cf @atom:cy - @bond:cf-na @atom:cf @atom:na - @bond:cf-ss @atom:cf @atom:ss - @bond:cq-na @atom:cq @atom:na - @bond:cq-nb @atom:cq @atom:nb - @bond:cl-py @atom:cl @atom:py - @bond:f-py @atom:f @atom:py - @bond:py-s @atom:py @atom:s - @bond:cy-nh @atom:cy @atom:nh - @bond:cy-hx @atom:cy @atom:hx - @bond:br-ce @atom:br @atom:ce - @bond:cc-i @atom:cc @atom:i - @bond:cy-n4 @atom:cy @atom:n4 - @bond:cy-p3 @atom:cy @atom:p3 - @bond:cy-na @atom:cy @atom:na - @bond:cx-n4 @atom:cx @atom:n4 - @bond:ne-s4 @atom:ne @atom:s4 - @bond:cv-ss @atom:cv @atom:ss - @bond:cy-no @atom:cy @atom:no - @bond:ce-cv @atom:ce @atom:cv - @bond:cd-i @atom:cd @atom:i - @bond:cy-s4 @atom:cy @atom:s4 - @bond:n2-sy @atom:n2 @atom:sy - @bond:cc-s6 @atom:cc @atom:s6 - @bond:i-s2 @atom:i @atom:s2 - @bond:br-cy @atom:br @atom:cy - @bond:br-cf @atom:br @atom:cf - @bond:nf-s4 @atom:nf @atom:s4 - @bond:cf-cv @atom:cf @atom:cv - @bond:cd-s6 @atom:cd @atom:s6 - @bond:ss-sy @atom:ss @atom:sy - @bond:h5-ce @atom:h5 @atom:ce - @bond:h5-cf @atom:h5 @atom:cf - @bond:ce-s4 @atom:ce @atom:s4 - @bond:cf-s4 @atom:cf @atom:s4 - @bond:cy-py @atom:cy @atom:py - @bond:cd-o @atom:cd @atom:o - @bond:ne-s6 @atom:ne @atom:s6 - @bond:nf-s6 @atom:nf @atom:s6 - @bond:ce-no @atom:ce @atom:no - @bond:cf-no @atom:cf @atom:no - } # (end of Bonds By Type) - - write_once("In Settings") { - angle_coeff @angle:hw-ow-hw harmonic 43.276 104.520 # AMBER 1 TIP3P_water - angle_coeff @angle:hw-hw-ow harmonic 0.000 127.740 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) - angle_coeff @angle:br-c1-br harmonic 58.432 180.000 # Guess 0 - angle_coeff @angle:br-c1-c1 harmonic 56.125 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-c1 harmonic 65.529 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-c2 harmonic 62.451 180.000 # SOURCE3 2 - angle_coeff @angle:c1-c1-c3 harmonic 57.975 178.510 # SOURCE4_SOURCE5 618 0.7369 - angle_coeff @angle:c1-c1-ca harmonic 58.535 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-cl harmonic 63.947 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-f harmonic 80.686 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-ha harmonic 44.782 179.110 # SOURCE3_SOURCE5 219 0.5885 - angle_coeff @angle:c1-c1-hc harmonic 44.772 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-i harmonic 52.986 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n1 harmonic 83.562 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n2 harmonic 82.100 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n3 harmonic 76.721 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n4 harmonic 74.244 179.560 # SOURCE3 3 0.3096 - angle_coeff @angle:c1-c1-n harmonic 77.977 177.180 # SOURCE3 1 - angle_coeff @angle:c1-c1-na harmonic 76.884 176.750 # SOURCE3 8 2.9328 - angle_coeff @angle:c1-c1-nh harmonic 77.069 179.270 # SOURCE3 3 0.2357 - angle_coeff @angle:c1-c1-no harmonic 74.597 180.000 # SOURCE3 3 - angle_coeff @angle:c1-c1-o harmonic 82.936 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-oh harmonic 78.242 176.650 # SOURCE3 1 - angle_coeff @angle:c1-c1-os harmonic 78.471 176.930 # SOURCE3_SOURCE5 5 1.1927 - angle_coeff @angle:c1-c1-p2 harmonic 68.155 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-p3 harmonic 69.444 169.630 # SOURCE3 2 - angle_coeff @angle:c1-c1-p4 harmonic 67.414 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-p5 harmonic 69.535 176.170 # SOURCE3 2 - angle_coeff @angle:c1-c1-s4 harmonic 55.785 167.470 # SOURCE3 2 - angle_coeff @angle:c1-c1-s6 harmonic 55.388 174.380 # SOURCE3 2 - angle_coeff @angle:c1-c1-s harmonic 58.129 179.970 # SOURCE3 1 - angle_coeff @angle:c1-c1-sh harmonic 55.773 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-ss harmonic 56.169 175.600 # SOURCE3_SOURCE5 19 1.3679 - angle_coeff @angle:c2-c1-c2 harmonic 60.185 179.370 # SOURCE3_SOURCE5 14 0.3391 - angle_coeff @angle:c2-c1-ce harmonic 60.047 179.050 # SOURCE4_SOURCE5 15 0.4210 - angle_coeff @angle:c2-c1-n1 harmonic 79.308 180.000 # HF/6-31G* 1 - angle_coeff @angle:c2-c1-o harmonic 78.963 179.500 # SOURCE2 1 - angle_coeff @angle:c2-c1-s2 harmonic 58.516 172.980 # SOURCE3 1 - angle_coeff @angle:c3-c1-c3 harmonic 53.523 180.000 # Guess 0 - angle_coeff @angle:c3-c1-cg harmonic 57.770 178.430 # SOURCE4_SOURCE5 134 0.5502 - angle_coeff @angle:c3-c1-n1 harmonic 73.216 178.580 # SOURCE4_SOURCE5 245 0.5409 - angle_coeff @angle:ca-c1-ca harmonic 54.530 180.000 # Guess 0 - angle_coeff @angle:c-c1-c1 harmonic 57.944 180.000 # SOURCE3 1 - angle_coeff @angle:cg-c1-ha harmonic 44.392 178.830 # SOURCE3_SOURCE5 60 1.1251 - angle_coeff @angle:ch-c1-ha harmonic 44.307 178.830 # SOURCE3_SOURCE5 38 0.3321 - angle_coeff @angle:cl-c1-cl harmonic 70.163 180.000 # Guess 0 - angle_coeff @angle:f-c1-f harmonic 99.768 180.000 # Guess 0 - angle_coeff @angle:i-c1-i harmonic 58.397 180.000 # Guess 0 - angle_coeff @angle:n1-c1-n1 harmonic 141.802 102.010 # SOURCE3 1 - angle_coeff @angle:n1-c1-n3 harmonic 98.388 176.010 # SOURCE2_SOURCE5 5 0.1498 - angle_coeff @angle:n1-c1-nh harmonic 98.195 177.650 # SOURCE4_SOURCE5 18 0.7845 - angle_coeff @angle:n1-c1-os harmonic 99.150 178.590 # SOURCE3 1 - angle_coeff @angle:n1-c1-p3 harmonic 86.562 171.200 # SOURCE2 1 - angle_coeff @angle:n1-c1-ss harmonic 70.134 177.470 # SOURCE3_SOURCE5 15 0.7211 - angle_coeff @angle:n2-c1-n2 harmonic 102.862 180.000 # Guess 0 - angle_coeff @angle:n2-c1-o harmonic 106.076 172.730 # SOURCE3_SOURCE5 10 0.3647 - angle_coeff @angle:n2-c1-s harmonic 73.638 175.910 # SOURCE4_SOURCE5 29 0.2046 - angle_coeff @angle:n3-c1-n3 harmonic 91.381 180.000 # Guess 0 - angle_coeff @angle:n4-c1-n4 harmonic 86.899 180.000 # Guess 0 - angle_coeff @angle:na-c1-na harmonic 90.408 180.000 # Guess 0 - angle_coeff @angle:ne-c1-o harmonic 105.956 172.330 # SOURCE3 1 - angle_coeff @angle:ne-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 23 0.2168 - angle_coeff @angle:nf-c1-o harmonic 105.956 172.330 # SOURCE3 1 - angle_coeff @angle:nh-c1-nh harmonic 91.735 180.000 # Guess 0 - angle_coeff @angle:n-c1-n harmonic 92.583 180.000 # Guess 0 - angle_coeff @angle:no-c1-no harmonic 87.641 180.000 # Guess 0 - angle_coeff @angle:oh-c1-oh harmonic 92.863 180.000 # Guess 0 - angle_coeff @angle:o-c1-o harmonic 105.029 180.000 # Guess 0 - angle_coeff @angle:os-c1-os harmonic 93.419 180.000 # Guess 0 - angle_coeff @angle:p2-c1-p2 harmonic 85.393 180.000 # Guess 0 - angle_coeff @angle:p3-c1-p3 harmonic 84.439 180.000 # Guess 0 - angle_coeff @angle:p4-c1-p4 harmonic 84.439 180.000 # Guess 0 - angle_coeff @angle:p5-c1-p5 harmonic 86.221 180.000 # Guess 0 - angle_coeff @angle:s2-c1-s2 harmonic 57.538 180.000 # Guess 0 - angle_coeff @angle:s4-c1-s4 harmonic 52.562 180.000 # Guess 0 - angle_coeff @angle:s6-c1-s6 harmonic 53.295 180.000 # Guess 0 - angle_coeff @angle:sh-c1-sh harmonic 54.627 180.000 # Guess 0 - angle_coeff @angle:s-c1-s harmonic 57.244 180.000 # Guess 0 - angle_coeff @angle:ss-c1-ss harmonic 54.310 180.000 # Guess 0 - angle_coeff @angle:br-c2-br harmonic 68.999 115.060 # SOURCE3 1 - angle_coeff @angle:br-c2-c2 harmonic 64.458 121.030 # SOURCE4_SOURCE5 18 0.8426 - angle_coeff @angle:br-c2-c3 harmonic 64.834 115.320 # SOURCE4_SOURCE5 18 0.6855 - angle_coeff @angle:br-c2-ce harmonic 64.279 121.530 # SOURCE4_SOURCE5 18 0.7036 - angle_coeff @angle:br-c2-h4 harmonic 42.846 113.730 # SOURCE4_SOURCE5 17 0.5888 - angle_coeff @angle:br-c2-ha harmonic 42.937 113.280 # SOURCE3 1 - angle_coeff @angle:c1-c2-c1 harmonic 74.593 116.770 # SOURCE3 1 - angle_coeff @angle:c1-c2-c2 harmonic 72.319 121.620 # SOURCE3 1 - angle_coeff @angle:c1-c2-c3 harmonic 66.250 124.900 # SOURCE4_SOURCE5 44 0.7045 - angle_coeff @angle:c1-c2-f harmonic 90.501 124.900 # SOURCE2 1 - angle_coeff @angle:c1-c2-ha harmonic 51.141 120.420 # SOURCE3_SOURCE5 30 0.4602 - angle_coeff @angle:c2-c2-c2 harmonic 71.539 121.810 # SOURCE3 10 0.3843 - angle_coeff @angle:c2-c2-c3 harmonic 66.132 123.630 # SOURCE3_SOURCE5 4623 2.2803 - angle_coeff @angle:c2-c2-ca harmonic 71.595 117.000 # SOURCE3 1 - angle_coeff @angle:c2-c2-cc harmonic 72.240 117.210 # SOURCE3 2 0.3418 - angle_coeff @angle:c2-c2-cd harmonic 72.240 117.210 # SOURCE3 2 - angle_coeff @angle:c2-c2-cl harmonic 72.331 123.110 # SOURCE4_SOURCE5 103 1.0574 - angle_coeff @angle:c2-c2-cx harmonic 66.489 124.950 # SOURCE4_SOURCE5 51 1.8521 - angle_coeff @angle:c2-c2-cy harmonic 67.939 117.180 # SOURCE2_SOURCE5 11 1.7549 - angle_coeff @angle:c2-c2-f harmonic 90.338 122.870 # SOURCE4_SOURCE5 37 0.6494 - angle_coeff @angle:c2-c2-h4 harmonic 49.914 122.670 # SOURCE4_SOURCE5 266 1.3387 - angle_coeff @angle:c2-c2-ha harmonic 50.363 120.430 # SOURCE3_SOURCE5 3764 1.3300 - angle_coeff @angle:c2-c2-hc harmonic 50.527 119.700 # SOURCE3 1 - angle_coeff @angle:c2-c2-hx harmonic 49.204 126.450 # SOURCE3 3 0.0219 - angle_coeff @angle:c2-c2-i harmonic 59.321 121.030 # SOURCE3 2 - angle_coeff @angle:c2-c2-n1 harmonic 90.093 122.980 # HF/6-31G* 1 - angle_coeff @angle:c2-c2-n2 harmonic 89.778 126.010 # SOURCE3 1 - angle_coeff @angle:c2-c2-n3 harmonic 88.404 124.550 # SOURCE3 1 - angle_coeff @angle:c2-c2-n4 harmonic 83.421 121.520 # SOURCE3 5 1.2656 - angle_coeff @angle:c2-c2-n harmonic 86.693 123.670 # SOURCE4_SOURCE5 48 1.8326 - angle_coeff @angle:c2-c2-na harmonic 87.232 121.940 # SOURCE3_SOURCE5 35 5.4059 - angle_coeff @angle:c2-c2-nh harmonic 86.653 124.990 # SOURCE3 7 0.9929 - angle_coeff @angle:c2-c2-no harmonic 85.060 123.460 # SOURCE4_SOURCE5 26 1.6311 - angle_coeff @angle:c2-c2-o harmonic 89.793 130.890 # SOURCE3 2 0.0201 - angle_coeff @angle:c2-c2-oh harmonic 89.312 122.170 # SOURCE4_SOURCE5 18 1.1206 - angle_coeff @angle:c2-c2-os harmonic 88.706 121.870 # SOURCE4_SOURCE5 114 1.6810 - angle_coeff @angle:c2-c2-p2 harmonic 88.516 115.100 # SOURCE3 1 - angle_coeff @angle:c2-c2-p3 harmonic 78.573 124.830 # SOURCE3 5 2.1222 - angle_coeff @angle:c2-c2-p4 harmonic 80.685 119.760 # SOURCE3 1 - angle_coeff @angle:c2-c2-p5 harmonic 77.141 125.970 # SOURCE3 1 - angle_coeff @angle:c2-c2-s4 harmonic 64.747 119.840 # SOURCE3 1 - angle_coeff @angle:c2-c2-s6 harmonic 64.702 120.010 # SOURCE3 1 - angle_coeff @angle:c2-c2-s harmonic 63.092 129.370 # SOURCE3 2 - angle_coeff @angle:c2-c2-sh harmonic 62.559 125.700 # SOURCE3 3 1.3390 - angle_coeff @angle:c2-c2-ss harmonic 64.815 122.350 # SOURCE4_SOURCE5 54 2.2017 - angle_coeff @angle:c3-c2-c3 harmonic 64.898 115.650 # SOURCE3_SOURCE5 1743 1.5647 - angle_coeff @angle:c3-c2-cc harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929 - angle_coeff @angle:c3-c2-cd harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929 - angle_coeff @angle:c3-c2-ce harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746 - angle_coeff @angle:c3-c2-cf harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746 - angle_coeff @angle:c3-c2-h4 harmonic 45.760 119.020 # SOURCE4_SOURCE5 63 1.6077 - angle_coeff @angle:c3-c2-ha harmonic 46.411 115.680 # SOURCE3_SOURCE5 3991 1.1961 - angle_coeff @angle:c3-c2-hc harmonic 45.572 120.000 # SOURCE3 1 - angle_coeff @angle:c3-c2-n2 harmonic 83.960 123.430 # SOURCE4_SOURCE5 388 2.3609 - angle_coeff @angle:c3-c2-n harmonic 84.414 114.800 # SOURCE4 12 1.8112 - angle_coeff @angle:c3-c2-na harmonic 83.495 117.200 # SOURCE3_SOURCE5 5 0.8937 - angle_coeff @angle:c3-c2-ne harmonic 84.706 120.710 # SOURCE3_SOURCE5 11 0.9157 - angle_coeff @angle:c3-c2-nf harmonic 84.706 120.710 # SOURCE3_SOURCE5 7 1.3134 - angle_coeff @angle:c3-c2-nh harmonic 84.195 116.210 # SOURCE3_SOURCE5 339 2.4814 - angle_coeff @angle:c3-c2-o harmonic 85.206 122.820 # SOURCE4_SOURCE5 12 1.1220 - angle_coeff @angle:c3-c2-oh harmonic 85.711 115.160 # SOURCE4_SOURCE5 90 2.0675 - angle_coeff @angle:c3-c2-os harmonic 86.117 112.800 # SOURCE4_SOURCE5 148 2.4217 - angle_coeff @angle:c3-c2-p2 harmonic 82.609 122.740 # SOURCE3 2 - angle_coeff @angle:c3-c2-s harmonic 64.740 115.440 # SOURCE3 2 0.0115 - angle_coeff @angle:c3-c2-ss harmonic 63.539 119.660 # SOURCE4_SOURCE5 137 2.1299 - angle_coeff @angle:ca-c2-ca harmonic 70.080 117.880 # SOURCE3 1 - angle_coeff @angle:ca-c2-hc harmonic 48.375 123.300 # SOURCE3 1 - angle_coeff @angle:c-c2-c2 harmonic 69.891 120.700 # SOURCE3 1 - angle_coeff @angle:c-c2-c3 harmonic 65.889 119.700 # SOURCE3 1 - angle_coeff @angle:c-c2-c harmonic 68.722 118.880 # SOURCE3 1 - angle_coeff @angle:cc-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 23 0.5829 - angle_coeff @angle:cc-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667 - angle_coeff @angle:cc-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 27 1.0384 - angle_coeff @angle:cc-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 12 0.0560 - angle_coeff @angle:cd-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667 - angle_coeff @angle:ce-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 41 0.8440 - angle_coeff @angle:ce-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 220 1.5462 - angle_coeff @angle:ce-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2139 1.1520 - angle_coeff @angle:ce-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 12 1.9766 - angle_coeff @angle:ce-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 243 2.3407 - angle_coeff @angle:ce-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 10 0.9817 - angle_coeff @angle:ce-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 14 0.7592 - angle_coeff @angle:ce-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 104 1.7734 - angle_coeff @angle:ce-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 149 2.3406 - angle_coeff @angle:cf-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2017 1.1895 - angle_coeff @angle:c-c2-ha harmonic 48.160 121.330 # SOURCE3 4 0.2462 - angle_coeff @angle:c-c2-hc harmonic 48.494 119.700 # SOURCE3 1 - angle_coeff @angle:cl-c2-cl harmonic 82.957 114.340 # SOURCE4_SOURCE5 29 0.6417 - angle_coeff @angle:cl-c2-h4 harmonic 49.503 113.540 # SOURCE4_SOURCE5 33 0.7337 - angle_coeff @angle:cl-c2-ha harmonic 49.579 113.200 # SOURCE3 1 - angle_coeff @angle:cx-c2-ha harmonic 47.006 116.150 # SOURCE4_SOURCE5 64 0.8729 - angle_coeff @angle:f-c2-f harmonic 120.199 111.640 # SOURCE2_SOURCE5 12 0.8567 - angle_coeff @angle:f-c2-ha harmonic 66.780 110.000 # SOURCE2 1 - angle_coeff @angle:h4-c2-n2 harmonic 64.810 120.990 # SOURCE4_SOURCE5 77 1.9305 - angle_coeff @angle:h4-c2-n harmonic 62.621 113.440 # SOURCE4_SOURCE5 78 1.0580 - angle_coeff @angle:h4-c2-na harmonic 62.675 112.970 # SOURCE4_SOURCE5 27 0.6876 - angle_coeff @angle:h4-c2-ne harmonic 64.858 119.510 # SOURCE4_SOURCE5 52 1.6395 - angle_coeff @angle:h4-c2-nh harmonic 62.613 115.080 # SOURCE4_SOURCE5 109 1.1974 - angle_coeff @angle:h4-c2-no harmonic 60.883 113.380 # SOURCE4_SOURCE5 20 0.1373 - angle_coeff @angle:h4-c2-os harmonic 63.989 113.730 # SOURCE3_SOURCE5 89 1.3113 - angle_coeff @angle:h4-c2-ss harmonic 43.595 116.670 # SOURCE3_SOURCE5 49 1.4612 - angle_coeff @angle:h5-c2-n2 harmonic 64.543 121.700 # SOURCE4_SOURCE5 71 2.1538 - angle_coeff @angle:h5-c2-na harmonic 59.208 126.390 # SOURCE3 4 0.3299 - angle_coeff @angle:h5-c2-ne harmonic 64.691 119.850 # SOURCE4_SOURCE5 44 1.3576 - angle_coeff @angle:h5-c2-nh harmonic 62.882 113.910 # SOURCE4_SOURCE5 119 0.8516 - angle_coeff @angle:ha-c2-ha harmonic 37.684 116.900 # SOURCE3_SOURCE5 1456 0.6313 - angle_coeff @angle:ha-c2-n1 harmonic 63.987 120.760 # SOURCE3 8 0.6632 - angle_coeff @angle:ha-c2-n2 harmonic 64.911 120.540 # SOURCE3 92 1.4571 - angle_coeff @angle:ha-c2-n3 harmonic 64.744 113.540 # SOURCE3 1 - angle_coeff @angle:ha-c2-n harmonic 62.620 113.400 # SOURCE3 4 1.2182 - angle_coeff @angle:ha-c2-na harmonic 62.816 112.420 # SOURCE3 8 0.6507 - angle_coeff @angle:ha-c2-ne harmonic 64.391 121.180 # SOURCE3 68 0.6824 - angle_coeff @angle:ha-c2-nf harmonic 64.391 121.180 # SOURCE3 68 - angle_coeff @angle:ha-c2-nh harmonic 62.169 116.680 # SOURCE3 13 2.5734 - angle_coeff @angle:ha-c2-no harmonic 61.209 112.140 # SOURCE3 2 0.0264 - angle_coeff @angle:ha-c2-o harmonic 67.875 117.230 # SOURCE3 2 0.0201 - angle_coeff @angle:ha-c2-oh harmonic 64.058 116.180 # SOURCE3 2 - angle_coeff @angle:ha-c2-os harmonic 64.269 112.690 # SOURCE3 13 2.5851 - angle_coeff @angle:ha-c2-p2 harmonic 57.111 121.480 # SOURCE3 122 0.4329 - angle_coeff @angle:ha-c2-p3 harmonic 53.276 114.310 # SOURCE3 3 - angle_coeff @angle:ha-c2-p4 harmonic 52.849 117.860 # SOURCE3 1 - angle_coeff @angle:ha-c2-p5 harmonic 51.984 116.000 # SOURCE3_SOURCE5 6 0.1220 - angle_coeff @angle:ha-c2-pe harmonic 56.443 121.400 # SOURCE3_SOURCE5 119 0.8904 - angle_coeff @angle:ha-c2-pf harmonic 56.443 121.400 # SOURCE3_SOURCE5 15 1.6416 - angle_coeff @angle:ha-c2-s2 harmonic 46.632 118.740 # SOURCE3 2 - angle_coeff @angle:ha-c2-s4 harmonic 43.223 115.300 # SOURCE3 2 - angle_coeff @angle:ha-c2-s harmonic 43.832 115.700 # SOURCE3 2 - angle_coeff @angle:ha-c2-s6 harmonic 42.982 116.600 # SOURCE3 2 - angle_coeff @angle:ha-c2-sh harmonic 43.327 111.740 # SOURCE3 1 - angle_coeff @angle:ha-c2-ss harmonic 43.588 116.720 # SOURCE3 7 2.7543 - angle_coeff @angle:hc-c2-hc harmonic 37.394 118.920 # SOURCE3 1 - angle_coeff @angle:hc-c2-n2 harmonic 64.965 120.400 # SOURCE3 1 - angle_coeff @angle:hc-c2-n harmonic 62.454 114.040 # SOURCE3 1 - angle_coeff @angle:hc-c2-na harmonic 61.038 119.100 # SOURCE3 1 - angle_coeff @angle:hc-c2-nh harmonic 63.084 113.360 # SOURCE3 1 - angle_coeff @angle:hc-c2-no harmonic 61.222 112.120 # SOURCE3 1 - angle_coeff @angle:hc-c2-oh harmonic 64.060 116.220 # SOURCE3 1 - angle_coeff @angle:hc-c2-os harmonic 63.327 116.110 # SOURCE3 1 - angle_coeff @angle:hc-c2-p3 harmonic 52.613 117.190 # SOURCE3 1 - angle_coeff @angle:hc-c2-p5 harmonic 51.195 119.580 # SOURCE3 1 - angle_coeff @angle:hc-c2-s4 harmonic 43.068 116.120 # SOURCE3 1 - angle_coeff @angle:hc-c2-s6 harmonic 43.193 115.450 # SOURCE3 1 - angle_coeff @angle:hc-c2-sh harmonic 42.589 115.630 # SOURCE3 1 - angle_coeff @angle:hc-c2-ss harmonic 43.793 115.620 # SOURCE3 1 - angle_coeff @angle:hx-c2-n4 harmonic 58.717 113.030 # SOURCE3 3 0.3873 - angle_coeff @angle:i-c2-i harmonic 66.122 117.940 # SOURCE3 1 - angle_coeff @angle:n1-c2-n1 harmonic 113.528 124.150 # HF/6-31G* 1 - angle_coeff @angle:n2-c2-n2 harmonic 120.816 113.820 # SOURCE3 1 - angle_coeff @angle:n2-c2-n4 harmonic 109.745 112.970 # SOURCE4_SOURCE5 13 0.4034 - angle_coeff @angle:n2-c2-na harmonic 110.312 123.620 # SOURCE3 1 - angle_coeff @angle:n2-c2-nh harmonic 110.708 124.270 # SOURCE3 12 2.4114 - angle_coeff @angle:n2-c2-oh harmonic 114.021 122.080 # SOURCE3 1 - angle_coeff @angle:n2-c2-os harmonic 114.100 119.780 # SOURCE4_SOURCE5 55 1.3881 - angle_coeff @angle:n2-c2-ss harmonic 79.299 129.770 # SOURCE3 1 - angle_coeff @angle:n3-c2-n3 harmonic 113.269 118.470 # SOURCE3 1 - angle_coeff @angle:n4-c2-n4 harmonic 102.331 113.930 # SOURCE3 1 - angle_coeff @angle:n4-c2-ss harmonic 80.666 116.270 # SOURCE4_SOURCE5 14 2.4226 - angle_coeff @angle:na-c2-na harmonic 112.735 109.330 # SOURCE3 3 3.0187 - angle_coeff @angle:ne-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941 - angle_coeff @angle:ne-c2-os harmonic 114.213 118.760 # SOURCE4 5 0.3382 - angle_coeff @angle:ne-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 32 2.1160 - angle_coeff @angle:nf-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941 - angle_coeff @angle:nh-c2-nh harmonic 112.122 112.820 # SOURCE4_SOURCE5 689 1.9577 - angle_coeff @angle:nh-c2-oh harmonic 111.944 117.110 # SOURCE4_SOURCE5 15 0.8639 - angle_coeff @angle:nh-c2-os harmonic 112.490 114.300 # SOURCE4_SOURCE5 50 1.3395 - angle_coeff @angle:nh-c2-ss harmonic 84.343 111.550 # SOURCE4 37 1.1778 - angle_coeff @angle:n-c2-n2 harmonic 110.772 122.820 # SOURCE3_SOURCE5 46 2.2661 - angle_coeff @angle:n-c2-n harmonic 110.943 113.230 # SOURCE3 1 - angle_coeff @angle:n-c2-na harmonic 114.893 105.420 # SOURCE3 1 - angle_coeff @angle:n-c2-ne harmonic 109.323 125.340 # SOURCE4_SOURCE5 25 1.6082 - angle_coeff @angle:n-c2-nh harmonic 113.384 109.350 # SOURCE4_SOURCE5 61 1.6924 - angle_coeff @angle:no-c2-no harmonic 106.896 113.900 # SOURCE3 1 - angle_coeff @angle:n-c2-ss harmonic 84.310 111.190 # SOURCE4_SOURCE5 24 0.6195 - angle_coeff @angle:oh-c2-oh harmonic 115.431 114.330 # SOURCE3 1 - angle_coeff @angle:o-c2-o harmonic 122.282 121.690 # SOURCE3 1 - angle_coeff @angle:o-c2-oh harmonic 116.614 121.230 # SOURCE4_SOURCE5 12 0.0958 - angle_coeff @angle:o-c2-s harmonic 80.412 127.680 # SOURCE3 2 0.0547 - angle_coeff @angle:os-c2-os harmonic 113.284 115.050 # SOURCE3_SOURCE5 6 1.2203 - angle_coeff @angle:p2-c2-p2 harmonic 106.670 129.800 # SOURCE3 1 - angle_coeff @angle:p3-c2-p3 harmonic 102.865 115.540 # SOURCE3 1 - angle_coeff @angle:p5-c2-p5 harmonic 98.628 121.850 # SOURCE3 1 - angle_coeff @angle:s4-c2-s4 harmonic 63.778 120.320 # SOURCE3 1 - angle_coeff @angle:s4-c2-s6 harmonic 63.877 119.950 # SOURCE3 1 - angle_coeff @angle:s6-c2-s6 harmonic 63.871 119.970 # SOURCE3 1 - angle_coeff @angle:sh-c2-sh harmonic 65.736 110.480 # SOURCE3 1 - angle_coeff @angle:sh-c2-ss harmonic 64.466 117.820 # SOURCE3 1 - angle_coeff @angle:s-c2-s harmonic 64.374 121.670 # SOURCE3 1 - angle_coeff @angle:ss-c2-ss harmonic 65.740 116.400 # SOURCE3_SOURCE5 22 2.3993 - angle_coeff @angle:br-c3-br harmonic 67.612 109.740 # SOURCE4_SOURCE5 24 0.9971 - angle_coeff @angle:br-c3-c1 harmonic 63.834 111.800 # SOURCE2 3 0.2160 - angle_coeff @angle:br-c3-c3 harmonic 63.860 110.010 # SOURCE3_SOURCE5 216 1.1568 - angle_coeff @angle:br-c3-c harmonic 64.284 108.920 # SOURCE4_SOURCE5 35 2.3703 - angle_coeff @angle:br-c3-h1 harmonic 42.433 105.070 # SOURCE3_SOURCE5 175 0.8275 - angle_coeff @angle:br-c3-h2 harmonic 42.082 106.800 # SOURCE4_SOURCE5 25 0.8044 - angle_coeff @angle:br-c3-hc harmonic 42.147 106.500 # SOURCE3 1 - angle_coeff @angle:c1-c3-c1 harmonic 68.433 110.110 # SOURCE2_SOURCE5 11 0.3454 - angle_coeff @angle:c1-c3-c2 harmonic 67.184 110.920 # SOURCE4_SOURCE5 35 0.5903 - angle_coeff @angle:c1-c3-c3 harmonic 66.276 111.710 # SOURCE4_SOURCE5 624 1.1320 - angle_coeff @angle:c1-c3-ca harmonic 67.047 110.890 # SOURCE4_SOURCE5 78 1.1306 - angle_coeff @angle:c1-c3-cc harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283 - angle_coeff @angle:c1-c3-cd harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283 - angle_coeff @angle:c1-c3-cl harmonic 72.363 110.630 # SOURCE2 3 1.2257 - angle_coeff @angle:c1-c3-h1 harmonic 48.917 109.240 # SOURCE4_SOURCE5 436 0.5758 - angle_coeff @angle:c1-c3-hc harmonic 48.879 109.410 # SOURCE3_SOURCE5 495 0.5104 - angle_coeff @angle:c1-c3-hx harmonic 48.339 112.040 # SOURCE4_SOURCE5 52 0.3815 - angle_coeff @angle:c1-c3-n3 harmonic 84.763 112.730 # SOURCE4_SOURCE5 99 0.7675 - angle_coeff @angle:c1-c3-n4 harmonic 83.658 112.060 # SOURCE4_SOURCE5 25 0.5395 - angle_coeff @angle:c1-c3-n harmonic 84.975 112.380 # SOURCE4_SOURCE5 55 0.9540 - angle_coeff @angle:c1-c3-nh harmonic 84.843 112.570 # SOURCE4_SOURCE5 21 0.9525 - angle_coeff @angle:c1-c3-oh harmonic 87.220 109.440 # SOURCE4_SOURCE5 127 0.9878 - angle_coeff @angle:c1-c3-os harmonic 87.159 109.000 # SOURCE4_SOURCE5 87 0.9531 - angle_coeff @angle:c2-c3-c2 harmonic 65.947 112.000 # SOURCE4_SOURCE5 453 0.8153 - angle_coeff @angle:c2-c3-c3 harmonic 65.459 111.560 # SOURCE4_SOURCE5 9345 1.7373 - angle_coeff @angle:c2-c3-ca harmonic 65.670 112.490 # SOURCE4_SOURCE5 475 1.6791 - angle_coeff @angle:c2-c3-cc harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402 - angle_coeff @angle:c2-c3-cd harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402 - angle_coeff @angle:c2-c3-ce harmonic 65.863 111.810 # CORR_SOURCE5 85 1.8411 - angle_coeff @angle:c2-c3-cf harmonic 65.867 111.810 # CORR_SOURCE5 85 1.8411 - angle_coeff @angle:c2-c3-cl harmonic 71.864 110.510 # SOURCE4_SOURCE5 60 1.4762 - angle_coeff @angle:c2-c3-cx harmonic 65.673 112.270 # SOURCE4_SOURCE5 76 1.2985 - angle_coeff @angle:c2-c3-cy harmonic 68.713 101.630 # SOURCE4_SOURCE5 164 1.0542 - angle_coeff @angle:c2-c3-f harmonic 88.392 110.760 # SOURCE4_SOURCE5 69 0.5776 - angle_coeff @angle:c2-c3-h1 harmonic 47.561 109.960 # SOURCE3_SOURCE5 2169 0.9645 - angle_coeff @angle:c2-c3-h2 harmonic 47.195 111.690 # SOURCE4_SOURCE5 49 0.9061 - angle_coeff @angle:c2-c3-hc harmonic 47.475 110.360 # SOURCE3_SOURCE5 11033 0.8531 - angle_coeff @angle:c2-c3-hx harmonic 47.293 111.340 # SOURCE4_SOURCE5 56 0.8089 - angle_coeff @angle:c2-c3-n2 harmonic 85.005 108.720 # SOURCE4_SOURCE5 36 1.3485 - angle_coeff @angle:c2-c3-n3 harmonic 84.006 111.420 # SOURCE4_SOURCE5 447 1.5436 - angle_coeff @angle:c2-c3-n harmonic 84.129 111.290 # SOURCE4_SOURCE5 180 1.8899 - angle_coeff @angle:c2-c3-na harmonic 83.365 113.270 # SOURCE4_SOURCE5 78 1.2929 - angle_coeff @angle:c2-c3-nh harmonic 84.408 110.410 # SOURCE4_SOURCE5 134 1.7670 - angle_coeff @angle:c2-c3-oh harmonic 85.495 110.350 # SOURCE4_SOURCE5 793 1.4429 - angle_coeff @angle:c2-c3-os harmonic 85.982 108.560 # SOURCE4_SOURCE5 763 1.7474 - angle_coeff @angle:c2-c3-s4 harmonic 63.867 109.890 # SOURCE4_SOURCE5 19 0.8365 - angle_coeff @angle:c2-c3-ss harmonic 65.117 104.970 # SOURCE3 2 2.2248 - angle_coeff @angle:c3-c3-c3 harmonic 64.888 111.510 # SOURCE3_SOURCE5 61999 1.8007 - angle_coeff @angle:c3-c3-ca harmonic 65.183 112.070 # SOURCE4_SOURCE5 11982 1.5875 - angle_coeff @angle:c3-c3-cc harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614 - angle_coeff @angle:c3-c3-cd harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614 - angle_coeff @angle:c3-c3-ce harmonic 65.514 110.920 # CORR_SOURCE5 1159 1.8552 - angle_coeff @angle:c3-c3-cf harmonic 65.518 110.920 # CORR_SOURCE5 1159 1.8552 - angle_coeff @angle:c3-c3-cl harmonic 71.515 110.410 # SOURCE3_SOURCE5 824 0.9824 - angle_coeff @angle:c3-c3-cx harmonic 65.198 111.820 # SOURCE4 179 2.4814 - angle_coeff @angle:c3-c3-cy harmonic 64.751 112.390 # SOURCE3_SOURCE5 322 1.3623 - angle_coeff @angle:c3-c3-f harmonic 87.947 109.240 # SOURCE3_SOURCE5 785 1.1106 - angle_coeff @angle:c3-c3-h1 harmonic 46.868 109.560 # SOURCE3_SOURCE5 55294 0.8125 - angle_coeff @angle:c3-c3-h2 harmonic 46.730 110.220 # SOURCE3_SOURCE5 1083 0.9457 - angle_coeff @angle:c3-c3-hc harmonic 46.816 109.800 # SOURCE3_SOURCE5 179054 0.7972 - angle_coeff @angle:c3-c3-hx harmonic 46.677 110.560 # SOURCE3_SOURCE5 1758 0.9658 - angle_coeff @angle:c3-c3-i harmonic 60.771 111.150 # SOURCE3_SOURCE5 48 1.3033 - angle_coeff @angle:c3-c3-n1 harmonic 84.875 108.980 # SOURCE4_SOURCE5 20 0.8416 - angle_coeff @angle:c3-c3-n2 harmonic 84.123 108.800 # SOURCE3_SOURCE5 665 2.1214 - angle_coeff @angle:c3-c3-n3 harmonic 83.305 111.040 # SOURCE3_SOURCE5 12086 1.5519 - angle_coeff @angle:c3-c3-n4 harmonic 80.976 114.210 # SOURCE4_SOURCE5 1537 2.4293 - angle_coeff @angle:c3-c3-n harmonic 83.161 111.610 # SOURCE3_SOURCE5 3543 1.6672 - angle_coeff @angle:c3-c3-na harmonic 82.668 112.880 # SOURCE4_SOURCE5 1677 1.4742 - angle_coeff @angle:c3-c3-nh harmonic 83.541 110.460 # SOURCE4_SOURCE5 3983 1.4189 - angle_coeff @angle:c3-c3-no harmonic 82.142 109.410 # SOURCE4_SOURCE5 111 1.3831 - angle_coeff @angle:c3-c3-o harmonic 85.929 113.010 # SOURCE4_SOURCE5 31 1.2728 - angle_coeff @angle:c3-c3-oh harmonic 84.642 110.190 # SOURCE3_SOURCE5 10188 1.4761 - angle_coeff @angle:c3-c3-os harmonic 85.306 107.970 # SOURCE3_SOURCE5 11384 1.3754 - angle_coeff @angle:c3-c3-p3 harmonic 79.425 113.360 # SOURCE4_SOURCE5 47 0.9033 - angle_coeff @angle:c3-c3-p5 harmonic 80.490 112.020 # SOURCE4_SOURCE5 346 1.5599 - angle_coeff @angle:c3-c3-s4 harmonic 63.481 110.120 # SOURCE4_SOURCE5 117 0.9869 - angle_coeff @angle:c3-c3-s6 harmonic 64.024 110.220 # SOURCE4_SOURCE5 420 1.6420 - angle_coeff @angle:c3-c3-sh harmonic 62.313 113.130 # SOURCE4_SOURCE5 226 1.3868 - angle_coeff @angle:c3-c3-ss harmonic 63.222 110.270 # SOURCE3_SOURCE5 1315 1.5441 - angle_coeff @angle:c3-c3-sy harmonic 64.081 109.920 # SOURCE4_SOURCE5 62 0.8825 - angle_coeff @angle:ca-c3-ca harmonic 65.611 112.240 # SOURCE4_SOURCE5 1062 1.7394 - angle_coeff @angle:ca-c3-cc harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369 - angle_coeff @angle:ca-c3-cd harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369 - angle_coeff @angle:ca-c3-ce harmonic 65.614 112.210 # SOURCE4_SOURCE5 144 1.2359 - angle_coeff @angle:ca-c3-cl harmonic 71.631 110.980 # SOURCE4_SOURCE5 62 0.7657 - angle_coeff @angle:ca-c3-cx harmonic 65.472 112.510 # SOURCE4_SOURCE5 24 2.0281 - angle_coeff @angle:ca-c3-f harmonic 87.765 111.770 # SOURCE4_SOURCE5 1080 0.3344 - angle_coeff @angle:ca-c3-h1 harmonic 47.477 109.560 # SOURCE3_SOURCE5 3349 0.8812 - angle_coeff @angle:ca-c3-h2 harmonic 47.451 109.700 # SOURCE4_SOURCE5 86 1.1507 - angle_coeff @angle:ca-c3-hc harmonic 47.281 110.470 # SOURCE3_SOURCE5 13973 0.8325 - angle_coeff @angle:ca-c3-hx harmonic 47.099 111.450 # SOURCE4_SOURCE5 113 0.5046 - angle_coeff @angle:ca-c3-n2 harmonic 83.424 112.390 # SOURCE4_SOURCE5 58 1.2061 - angle_coeff @angle:ca-c3-n3 harmonic 83.546 112.160 # SOURCE4_SOURCE5 1125 1.2435 - angle_coeff @angle:ca-c3-n4 harmonic 81.721 113.800 # SOURCE4_SOURCE5 79 2.4049 - angle_coeff @angle:ca-c3-n harmonic 83.537 112.380 # SOURCE4_SOURCE5 512 1.5411 - angle_coeff @angle:ca-c3-na harmonic 83.330 112.870 # SOURCE4_SOURCE5 240 1.5673 - angle_coeff @angle:ca-c3-nc harmonic 85.966 106.510 # SOURCE3 1 - angle_coeff @angle:ca-c3-nd harmonic 85.966 106.510 # SOURCE3 1 - angle_coeff @angle:ca-c3-nh harmonic 83.853 111.390 # SOURCE4_SOURCE5 349 0.9955 - angle_coeff @angle:ca-c3-oh harmonic 85.192 110.620 # SOURCE4_SOURCE5 1007 1.2078 - angle_coeff @angle:ca-c3-os harmonic 85.631 108.950 # SOURCE4_SOURCE5 1123 1.1238 - angle_coeff @angle:ca-c3-p5 harmonic 80.237 113.600 # SOURCE4_SOURCE5 41 1.4171 - angle_coeff @angle:ca-c3-s6 harmonic 63.909 111.540 # SOURCE4_SOURCE5 38 1.2112 - angle_coeff @angle:ca-c3-ss harmonic 63.252 111.020 # SOURCE4_SOURCE5 226 1.6105 - angle_coeff @angle:ca-c3-sx harmonic 63.255 110.780 # SOURCE4_SOURCE5 40 0.6145 - angle_coeff @angle:c-c3-c1 harmonic 66.399 112.380 # SOURCE4_SOURCE5 32 1.1114 - angle_coeff @angle:c-c3-c2 harmonic 65.824 111.330 # SOURCE4_SOURCE5 282 2.0882 - angle_coeff @angle:c-c3-c3 harmonic 65.307 111.040 # SOURCE3_SOURCE5 8161 1.7693 - angle_coeff @angle:c-c3-c harmonic 65.424 111.630 # SOURCE4_SOURCE5 409 2.2030 - angle_coeff @angle:c-c3-ca harmonic 65.788 111.010 # SOURCE4_SOURCE5 1282 1.7239 - angle_coeff @angle:c-c3-cc harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730 - angle_coeff @angle:cc-c3-cc harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688 - angle_coeff @angle:cc-c3-cd harmonic 66.037 112.890 # SOURCE3_SOURCE5 10 1.0674 - angle_coeff @angle:cc-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 12 1.5999 - angle_coeff @angle:c-c3-cd harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730 - angle_coeff @angle:c-c3-ce harmonic 65.523 111.890 # SOURCE4_SOURCE5 75 1.6968 - angle_coeff @angle:cc-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710 - angle_coeff @angle:cc-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896 - angle_coeff @angle:cc-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714 - angle_coeff @angle:cc-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 19 0.7303 - angle_coeff @angle:c-c3-cl harmonic 71.700 110.410 # SOURCE4_SOURCE5 146 1.5057 - angle_coeff @angle:cc-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 32 0.5465 - angle_coeff @angle:cc-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026 - angle_coeff @angle:cc-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 12 1.1723 - angle_coeff @angle:cc-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321 - angle_coeff @angle:cc-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 18 0.7152 - angle_coeff @angle:cc-c3-nc harmonic 86.190 107.040 # SOURCE3 2 - angle_coeff @angle:cc-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212 - angle_coeff @angle:cc-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741 - angle_coeff @angle:cc-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488 - angle_coeff @angle:cc-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 12 0.7766 - angle_coeff @angle:cc-c3-sh harmonic 62.454 114.020 # SOURCE3 1 - angle_coeff @angle:cc-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483 - angle_coeff @angle:c-c3-cx harmonic 65.687 111.150 # SOURCE4_SOURCE5 48 1.8520 - angle_coeff @angle:cd-c3-cd harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688 - angle_coeff @angle:cd-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710 - angle_coeff @angle:cd-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896 - angle_coeff @angle:cd-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714 - angle_coeff @angle:cd-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026 - angle_coeff @angle:cd-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321 - angle_coeff @angle:cd-c3-nd harmonic 86.190 107.040 # SOURCE3 2 - angle_coeff @angle:cd-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212 - angle_coeff @angle:cd-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741 - angle_coeff @angle:cd-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488 - angle_coeff @angle:cd-c3-sh harmonic 62.454 114.020 # SOURCE3 1 - angle_coeff @angle:cd-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483 - angle_coeff @angle:ce-c3-ce harmonic 65.825 111.470 # SOURCE4_SOURCE5 53 0.5207 - angle_coeff @angle:ce-c3-cy harmonic 68.161 102.860 # CORR_SOURCE5 72 0.2321 - angle_coeff @angle:ce-c3-h1 harmonic 47.473 109.540 # CORR_SOURCE5 252 0.8257 - angle_coeff @angle:ce-c3-hc harmonic 47.247 110.590 # SOURCE3_SOURCE5 2438 0.7216 - angle_coeff @angle:ce-c3-n3 harmonic 83.687 111.760 # CORR_SOURCE5 83 0.9878 - angle_coeff @angle:ce-c3-n harmonic 84.343 110.220 # SOURCE4_SOURCE5 16 1.1101 - angle_coeff @angle:ce-c3-oh harmonic 84.964 111.190 # SOURCE4_SOURCE5 74 1.5577 - angle_coeff @angle:ce-c3-os harmonic 85.406 109.500 # SOURCE4_SOURCE5 71 1.9041 - angle_coeff @angle:ce-c3-ss harmonic 63.335 110.720 # SOURCE4_SOURCE5 19 1.8179 - angle_coeff @angle:c-c3-f harmonic 88.148 110.000 # SOURCE4_SOURCE5 101 0.9951 - angle_coeff @angle:cf-c3-cy harmonic 68.165 102.860 # CORR_SOURCE5 72 0.2321 - angle_coeff @angle:cf-c3-h1 harmonic 47.479 109.540 # CORR_SOURCE5 252 0.8257 - angle_coeff @angle:cf-c3-hc harmonic 47.253 110.590 # SOURCE3_SOURCE5 2411 0.7279 - angle_coeff @angle:cf-c3-n3 harmonic 83.693 111.760 # CORR_SOURCE5 83 0.9878 - angle_coeff @angle:c-c3-h1 harmonic 47.531 108.220 # SOURCE3_SOURCE5 3484 0.9857 - angle_coeff @angle:c-c3-h2 harmonic 47.215 109.690 # SOURCE4_SOURCE5 100 1.0452 - angle_coeff @angle:c-c3-hc harmonic 47.411 108.770 # SOURCE3_SOURCE5 11750 0.9577 - angle_coeff @angle:c-c3-hx harmonic 47.419 108.850 # SOURCE4_SOURCE5 172 0.8753 - angle_coeff @angle:cl-c3-cl harmonic 81.372 109.330 # SOURCE2_SOURCE5 325 0.5772 - angle_coeff @angle:cl-c3-f harmonic 94.073 109.110 # SOURCE4_SOURCE5 57 0.3048 - angle_coeff @angle:cl-c3-h1 harmonic 48.859 106.780 # SOURCE3_SOURCE5 860 0.4999 - angle_coeff @angle:cl-c3-h2 harmonic 48.808 106.990 # SOURCE4_SOURCE5 147 0.6435 - angle_coeff @angle:cl-c3-hc harmonic 48.661 107.650 # SOURCE2 2 2.2500 - angle_coeff @angle:cl-c3-os harmonic 91.033 110.860 # SOURCE4_SOURCE5 26 1.1129 - angle_coeff @angle:cl-c3-ss harmonic 71.130 112.530 # SOURCE4_SOURCE5 39 1.6937 - angle_coeff @angle:c-c3-n2 harmonic 84.195 109.670 # SOURCE4_SOURCE5 157 1.3668 - angle_coeff @angle:c-c3-n3 harmonic 83.673 111.140 # SOURCE4_SOURCE5 1652 1.6694 - angle_coeff @angle:c-c3-n4 harmonic 82.611 110.730 # SOURCE4_SOURCE5 103 1.8311 - angle_coeff @angle:c-c3-n harmonic 84.540 109.060 # SOURCE3_SOURCE5 905 1.7615 - angle_coeff @angle:c-c3-na harmonic 83.584 111.500 # SOURCE4_SOURCE5 87 1.4027 - angle_coeff @angle:c-c3-nh harmonic 84.373 109.350 # SOURCE4_SOURCE5 106 1.8043 - angle_coeff @angle:c-c3-oh harmonic 85.627 108.790 # SOURCE4_SOURCE5 824 1.3178 - angle_coeff @angle:c-c3-os harmonic 85.254 109.210 # SOURCE3_SOURCE5 429 1.7229 - angle_coeff @angle:c-c3-p5 harmonic 81.107 110.850 # SOURCE4_SOURCE5 32 1.9944 - angle_coeff @angle:c-c3-s6 harmonic 64.058 110.670 # SOURCE4_SOURCE5 14 2.0336 - angle_coeff @angle:c-c3-sh harmonic 63.714 108.720 # SOURCE4_SOURCE5 31 0.7714 - angle_coeff @angle:c-c3-ss harmonic 63.788 108.840 # SOURCE3_SOURCE5 149 1.5563 - angle_coeff @angle:cx-c3-cx harmonic 65.100 113.590 # SOURCE4_SOURCE5 27 1.6971 - angle_coeff @angle:cx-c3-h1 harmonic 47.373 109.680 # SOURCE4_SOURCE5 611 0.9276 - angle_coeff @angle:cx-c3-hc harmonic 47.265 110.180 # SOURCE4_SOURCE5 1366 0.9055 - angle_coeff @angle:cx-c3-hx harmonic 46.751 112.740 # SOURCE4_SOURCE5 30 0.2036 - angle_coeff @angle:cx-c3-n3 harmonic 83.086 113.180 # SOURCE4_SOURCE5 97 1.4360 - angle_coeff @angle:cx-c3-n4 harmonic 86.467 101.460 # SOURCE4_SOURCE5 26 0.1569 - angle_coeff @angle:cx-c3-n harmonic 83.435 112.430 # SOURCE4_SOURCE5 68 0.9548 - angle_coeff @angle:cx-c3-oh harmonic 85.349 109.980 # SOURCE4_SOURCE5 145 1.5821 - angle_coeff @angle:cx-c3-os harmonic 85.968 107.870 # SOURCE4_SOURCE5 126 1.4698 - angle_coeff @angle:cy-c3-h1 harmonic 47.300 108.280 # SOURCE4_SOURCE5 415 1.0438 - angle_coeff @angle:cy-c3-hc harmonic 46.770 110.750 # SOURCE3_SOURCE5 539 0.9100 - angle_coeff @angle:cy-c3-n3 harmonic 82.598 113.410 # SOURCE4_SOURCE5 17 1.2266 - angle_coeff @angle:cy-c3-oh harmonic 84.330 111.490 # SOURCE4_SOURCE5 347 0.5753 - angle_coeff @angle:cy-c3-os harmonic 85.847 107.070 # SOURCE4_SOURCE5 16 1.1669 - angle_coeff @angle:f-c3-f harmonic 121.555 107.360 # SOURCE2_SOURCE5 1178 0.5429 - angle_coeff @angle:f-c3-h1 harmonic 66.869 107.900 # SOURCE3_SOURCE5 181 0.5803 - angle_coeff @angle:f-c3-h2 harmonic 66.607 108.790 # SOURCE3_SOURCE5 66 0.6474 - angle_coeff @angle:f-c3-h3 harmonic 66.233 110.080 # SOURCE4_SOURCE5 45 0.6178 - angle_coeff @angle:f-c3-hc harmonic 66.555 108.920 # SOURCE2 5 3.0534 - angle_coeff @angle:f-c3-n2 harmonic 112.898 110.400 # SOURCE2 3 2.6470 - angle_coeff @angle:f-c3-os harmonic 114.397 110.580 # SOURCE4_SOURCE5 114 1.2792 - angle_coeff @angle:f-c3-p5 harmonic 107.070 107.610 # SOURCE4_SOURCE5 35 1.1282 - angle_coeff @angle:f-c3-s6 harmonic 83.906 109.680 # SOURCE4_SOURCE5 57 0.4273 - angle_coeff @angle:f-c3-ss harmonic 81.883 111.750 # SOURCE4_SOURCE5 38 1.8571 - angle_coeff @angle:h1-c3-h1 harmonic 38.802 108.460 # SOURCE3_SOURCE5 50971 0.8222 - angle_coeff @angle:h1-c3-n1 harmonic 62.841 107.990 # HF/6-31G*_SOURCE5 7 0.3554 - angle_coeff @angle:h1-c3-n2 harmonic 61.133 109.810 # SOURCE3_SOURCE5 957 1.0346 - angle_coeff @angle:h1-c3-n3 harmonic 61.163 109.880 # SOURCE3_SOURCE5 20428 1.2681 - angle_coeff @angle:h1-c3-n harmonic 61.544 108.880 # SOURCE3_SOURCE5 6816 1.0842 - angle_coeff @angle:h1-c3-na harmonic 61.536 108.780 # SOURCE3_SOURCE5 2896 0.9339 - angle_coeff @angle:h1-c3-nc harmonic 61.844 108.570 # SOURCE3 6 0.0764 - angle_coeff @angle:h1-c3-nd harmonic 61.844 108.570 # SOURCE3 6 - angle_coeff @angle:h1-c3-nh harmonic 61.213 109.790 # SOURCE3_SOURCE5 6106 1.0471 - angle_coeff @angle:h1-c3-no harmonic 59.962 105.470 # SOURCE4_SOURCE5 73 0.6459 - angle_coeff @angle:h1-c3-o harmonic 64.637 116.450 # SOURCE3_SOURCE5 25 1.4798 - angle_coeff @angle:h1-c3-oh harmonic 62.540 110.260 # SOURCE3_SOURCE5 7971 1.1355 - angle_coeff @angle:h1-c3-os harmonic 62.377 109.780 # SOURCE3_SOURCE5 19982 1.1092 - angle_coeff @angle:h1-c3-p5 harmonic 54.608 108.270 # SOURCE4_SOURCE5 222 1.1376 - angle_coeff @angle:h1-c3-s4 harmonic 42.850 107.920 # SOURCE3_SOURCE5 496 0.6942 - angle_coeff @angle:h1-c3-s harmonic 41.631 112.370 # SOURCE3_SOURCE5 14 0.4580 - angle_coeff @angle:h1-c3-s6 harmonic 43.600 107.150 # SOURCE3_SOURCE5 1022 0.8992 - angle_coeff @angle:h1-c3-sh harmonic 42.420 108.420 # SOURCE3_SOURCE5 259 1.4350 - angle_coeff @angle:h1-c3-ss harmonic 42.463 108.760 # SOURCE3_SOURCE5 3369 1.0506 - angle_coeff @angle:h1-c3-sx harmonic 42.605 107.700 # SOURCE3_SOURCE5 201 0.7977 - angle_coeff @angle:h1-c3-sy harmonic 43.421 107.880 # SOURCE3_SOURCE5 377 1.1089 - angle_coeff @angle:h2-c3-h2 harmonic 38.523 110.200 # SOURCE3_SOURCE5 677 0.8586 - angle_coeff @angle:h2-c3-i harmonic 39.064 104.990 # SOURCE3 2 - angle_coeff @angle:h2-c3-n2 harmonic 61.031 110.200 # SOURCE3_SOURCE5 69 0.8494 - angle_coeff @angle:h2-c3-n3 harmonic 61.318 109.350 # SOURCE4_SOURCE5 660 0.9086 - angle_coeff @angle:h2-c3-n harmonic 62.008 107.280 # SOURCE4_SOURCE5 692 1.3634 - angle_coeff @angle:h2-c3-na harmonic 61.963 107.310 # SOURCE3_SOURCE5 428 0.9670 - angle_coeff @angle:h2-c3-nc harmonic 61.596 109.470 # SOURCE3 10 0.3133 - angle_coeff @angle:h2-c3-nd harmonic 61.596 109.470 # SOURCE3 10 - angle_coeff @angle:h2-c3-nh harmonic 61.159 110.010 # SOURCE4_SOURCE5 274 1.1061 - angle_coeff @angle:h2-c3-no harmonic 59.186 108.270 # SOURCE3_SOURCE5 13 0.4528 - angle_coeff @angle:h2-c3-o harmonic 66.832 108.970 # SOURCE3 4 - angle_coeff @angle:h2-c3-oh harmonic 62.785 109.430 # SOURCE3_SOURCE5 258 1.6998 - angle_coeff @angle:h2-c3-os harmonic 62.442 109.580 # SOURCE3_SOURCE5 2823 0.6377 - angle_coeff @angle:h2-c3-s4 harmonic 42.969 107.310 # SOURCE3_SOURCE5 29 0.3344 - angle_coeff @angle:h2-c3-s harmonic 42.709 106.750 # SOURCE3 4 - angle_coeff @angle:h2-c3-s6 harmonic 43.728 106.510 # SOURCE4_SOURCE5 67 1.0466 - angle_coeff @angle:h2-c3-sh harmonic 42.525 107.870 # SOURCE3 6 0.4376 - angle_coeff @angle:h2-c3-ss harmonic 42.544 108.330 # SOURCE3_SOURCE5 279 1.1804 - angle_coeff @angle:h3-c3-n3 harmonic 61.502 108.730 # SOURCE4_SOURCE5 32 1.8953 - angle_coeff @angle:h3-c3-nc harmonic 61.634 109.370 # SOURCE3 1 - angle_coeff @angle:h3-c3-nd harmonic 61.634 109.370 # SOURCE3 1 - angle_coeff @angle:h3-c3-nh harmonic 61.116 110.200 # SOURCE4_SOURCE5 11 1.4222 - angle_coeff @angle:h3-c3-os harmonic 61.911 111.510 # SOURCE4_SOURCE5 44 1.4444 - angle_coeff @angle:h3-c3-ss harmonic 42.391 109.090 # SOURCE4_SOURCE5 19 0.8547 - angle_coeff @angle:hc-c3-hc harmonic 38.960 107.580 # SOURCE3_SOURCE5 92717 0.5328 - angle_coeff @angle:hc-c3-i harmonic 39.071 104.990 # SOURCE3 1 - angle_coeff @angle:hc-c3-n2 harmonic 61.220 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-n3 harmonic 61.186 109.800 # SOURCE2 5 2.0070 - angle_coeff @angle:hc-c3-n4 harmonic 60.071 107.900 # SOURCE3 1 - angle_coeff @angle:hc-c3-n harmonic 61.369 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-na harmonic 61.334 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-nh harmonic 60.731 111.540 # SOURCE3 1 - angle_coeff @angle:hc-c3-no harmonic 59.477 107.200 # SOURCE2 1 - angle_coeff @angle:hc-c3-oh harmonic 62.756 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-os harmonic 62.686 108.700 # SOURCE2 13 2.3739 - angle_coeff @angle:hc-c3-p2 harmonic 53.633 110.180 # SOURCE3 25 0.4057 - angle_coeff @angle:hc-c3-p3 harmonic 53.601 109.890 # SOURCE3_SOURCE5 528 0.6740 - angle_coeff @angle:hc-c3-p4 harmonic 54.339 109.450 # SOURCE3_SOURCE5 128 0.4042 - angle_coeff @angle:hc-c3-p5 harmonic 54.567 108.430 # SOURCE3_SOURCE5 513 1.0539 - angle_coeff @angle:hc-c3-px harmonic 54.606 109.700 # SOURCE3_SOURCE5 103 0.3664 - angle_coeff @angle:hc-c3-py harmonic 54.373 109.180 # SOURCE3_SOURCE5 74 0.4506 - angle_coeff @angle:hc-c3-s4 harmonic 42.934 107.500 # SOURCE2 1 - angle_coeff @angle:hc-c3-s6 harmonic 43.388 108.200 # SOURCE3 1 - angle_coeff @angle:hc-c3-sh harmonic 42.529 107.870 # SOURCE2 3 2.0981 - angle_coeff @angle:hc-c3-ss harmonic 42.463 108.760 # SOURCE2 3 1.6891 - angle_coeff @angle:hx-c3-hx harmonic 38.782 109.750 # SOURCE3_SOURCE5 5075 0.8234 - angle_coeff @angle:hx-c3-n4 harmonic 60.076 108.010 # SOURCE3_SOURCE5 6129 1.3658 - angle_coeff @angle:i-c3-i harmonic 66.247 113.120 # SOURCE3 1 - angle_coeff @angle:n1-c3-n1 harmonic 112.470 105.070 # HF/6-31G* 1 - angle_coeff @angle:n2-c3-n2 harmonic 107.595 109.680 # SOURCE3_SOURCE5 6 0.6095 - angle_coeff @angle:n2-c3-nh harmonic 106.900 111.270 # SOURCE4_SOURCE5 19 0.9194 - angle_coeff @angle:n2-c3-oh harmonic 108.058 111.890 # SOURCE4_SOURCE5 31 0.2948 - angle_coeff @angle:n2-c3-os harmonic 108.177 111.040 # SOURCE4_SOURCE5 16 1.7109 - angle_coeff @angle:n3-c3-n3 harmonic 106.945 111.230 # SOURCE4_SOURCE5 123 1.3731 - angle_coeff @angle:n3-c3-nc harmonic 106.282 113.290 # SOURCE3 1 - angle_coeff @angle:n3-c3-nd harmonic 106.282 113.290 # SOURCE3 1 - angle_coeff @angle:n3-c3-nh harmonic 107.270 110.610 # SOURCE4_SOURCE5 58 1.2027 - angle_coeff @angle:n3-c3-oh harmonic 108.693 110.700 # SOURCE4_SOURCE5 52 0.9667 - angle_coeff @angle:n3-c3-os harmonic 109.486 108.510 # SOURCE4_SOURCE5 53 1.7879 - angle_coeff @angle:n3-c3-p5 harmonic 103.225 109.410 # SOURCE4_SOURCE5 26 1.5078 - angle_coeff @angle:n3-c3-ss harmonic 81.202 107.380 # SOURCE4_SOURCE5 50 1.6843 - angle_coeff @angle:n4-c3-n4 harmonic 102.708 113.320 # SOURCE3 1 - angle_coeff @angle:na-c3-na harmonic 106.005 113.490 # SOURCE3 1 - angle_coeff @angle:na-c3-os harmonic 109.296 109.030 # SOURCE4_SOURCE5 495 0.5894 - angle_coeff @angle:nc-c3-nc harmonic 107.885 110.610 # SOURCE3 1 - angle_coeff @angle:nc-c3-nh harmonic 106.714 112.430 # SOURCE3 1 - angle_coeff @angle:nc-c3-os harmonic 106.495 115.410 # SOURCE3 3 1.0288 - angle_coeff @angle:nd-c3-nd harmonic 107.885 110.610 # SOURCE3 1 - angle_coeff @angle:nd-c3-nh harmonic 106.714 112.430 # SOURCE3 1 - angle_coeff @angle:nd-c3-os harmonic 106.495 115.410 # SOURCE3 3 - angle_coeff @angle:nh-c3-nh harmonic 109.672 105.870 # SOURCE3 1 - angle_coeff @angle:nh-c3-oh harmonic 107.958 112.270 # SOURCE4_SOURCE5 43 0.9258 - angle_coeff @angle:nh-c3-os harmonic 109.202 109.130 # SOURCE4_SOURCE5 47 1.3529 - angle_coeff @angle:nh-c3-p5 harmonic 101.809 112.500 # SOURCE4 5 1.7371 - angle_coeff @angle:nh-c3-ss harmonic 80.602 109.010 # SOURCE4_SOURCE5 19 2.2237 - angle_coeff @angle:n-c3-n2 harmonic 106.958 111.310 # SOURCE4_SOURCE5 12 1.5991 - angle_coeff @angle:n-c3-n3 harmonic 107.105 111.110 # SOURCE4_SOURCE5 37 1.6907 - angle_coeff @angle:n-c3-n harmonic 106.473 112.650 # SOURCE3_SOURCE5 30 2.1166 - angle_coeff @angle:n-c3-nh harmonic 108.332 108.660 # SOURCE4_SOURCE5 26 1.9779 - angle_coeff @angle:n-c3-oh harmonic 107.902 112.560 # SOURCE4_SOURCE5 75 1.1310 - angle_coeff @angle:no-c3-no harmonic 105.051 105.180 # SOURCE4_SOURCE5 23 1.9192 - angle_coeff @angle:n-c3-os harmonic 109.285 109.130 # SOURCE4_SOURCE5 432 0.8256 - angle_coeff @angle:n-c3-p5 harmonic 102.749 110.520 # SOURCE4_SOURCE5 12 1.2739 - angle_coeff @angle:oh-c3-oh harmonic 110.720 109.900 # SOURCE4_SOURCE5 20 1.5118 - angle_coeff @angle:oh-c3-os harmonic 110.658 109.380 # SOURCE4_SOURCE5 280 1.2270 - angle_coeff @angle:oh-c3-p5 harmonic 104.174 108.680 # SOURCE4_SOURCE5 77 1.3087 - angle_coeff @angle:oh-c3-sh harmonic 78.616 115.460 # SOURCE3 1 - angle_coeff @angle:o-c3-o harmonic 113.472 122.300 # SOURCE3 1 - angle_coeff @angle:os-c3-os harmonic 110.893 108.290 # SOURCE3_SOURCE5 723 1.0283 - angle_coeff @angle:os-c3-p5 harmonic 104.392 107.990 # SOURCE4_SOURCE5 63 2.0205 - angle_coeff @angle:os-c3-ss harmonic 81.130 108.590 # SOURCE4_SOURCE5 54 1.6231 - angle_coeff @angle:p2-c3-p2 harmonic 104.003 110.480 # SOURCE3 1 - angle_coeff @angle:p3-c3-p3 harmonic 103.975 110.160 # SOURCE3 1 - angle_coeff @angle:p5-c3-p5 harmonic 105.046 110.130 # SOURCE4 33 2.4116 - angle_coeff @angle:p5-c3-ss harmonic 81.364 111.480 # SOURCE4_SOURCE5 12 1.9291 - angle_coeff @angle:s4-c3-s4 harmonic 63.477 112.290 # SOURCE3 2 1.2724 - angle_coeff @angle:s4-c3-s6 harmonic 63.526 113.520 # SOURCE3 1 - angle_coeff @angle:s6-c3-s6 harmonic 64.593 111.220 # SOURCE3_SOURCE5 6 1.7567 - angle_coeff @angle:sh-c3-sh harmonic 61.944 116.260 # SOURCE3 1 - angle_coeff @angle:sh-c3-ss harmonic 63.545 110.730 # SOURCE3 1 - angle_coeff @angle:s-c3-s harmonic 60.088 123.350 # SOURCE3 1 - angle_coeff @angle:ss-c3-ss harmonic 63.417 111.440 # SOURCE4_SOURCE5 66 1.6272 - angle_coeff @angle:br-ca-br harmonic 67.710 117.600 # SOURCE3 1 - angle_coeff @angle:br-ca-ca harmonic 64.160 119.300 # SOURCE3_SOURCE5 640 0.4898 - angle_coeff @angle:c1-ca-c1 harmonic 66.786 120.000 # SOURCE3 1 - angle_coeff @angle:c1-ca-ca harmonic 67.736 120.000 # SOURCE3 1 - angle_coeff @angle:c2-ca-c2 harmonic 69.458 120.000 # SOURCE3 1 - angle_coeff @angle:c2-ca-ca harmonic 68.938 120.600 # SOURCE3 1 - angle_coeff @angle:c3-ca-c2 harmonic 66.051 120.000 # SOURCE3 1 - angle_coeff @angle:c3-ca-c3 harmonic 64.318 116.800 # SOURCE3 1 - angle_coeff @angle:c3-ca-ca harmonic 65.583 120.770 # SOURCE3_SOURCE5 23865 1.2220 - angle_coeff @angle:c3-ca-cp harmonic 65.482 120.630 # CORR 120 - angle_coeff @angle:c3-ca-cq harmonic 65.482 120.630 # CORR 120 - angle_coeff @angle:c3-ca-na harmonic 83.171 118.720 # SOURCE4_SOURCE5 145 1.1124 - angle_coeff @angle:c3-ca-nb harmonic 84.916 116.680 # SOURCE4_SOURCE5 1062 0.9093 - angle_coeff @angle:ca-ca-ca harmonic 68.767 120.020 # SOURCE3_SOURCE5 108055 0.7701 - angle_coeff @angle:ca-ca-cc harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941 - angle_coeff @angle:ca-ca-cd harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941 - angle_coeff @angle:ca-ca-ce harmonic 66.584 120.820 # SOURCE3_SOURCE5 3962 1.5682 - angle_coeff @angle:ca-ca-cf harmonic 66.584 120.820 # SOURCE3_SOURCE5 3948 1.5732 - angle_coeff @angle:ca-ca-cg harmonic 67.841 120.270 # SOURCE3_SOURCE5 453 0.4194 - angle_coeff @angle:ca-ca-ch harmonic 67.841 120.270 # SOURCE3_SOURCE5 447 0.4218 - angle_coeff @angle:ca-ca-cl harmonic 72.112 119.390 # SOURCE4_SOURCE5 6669 0.5363 - angle_coeff @angle:ca-ca-cp harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596 - angle_coeff @angle:ca-ca-cq harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596 - angle_coeff @angle:ca-ca-cx harmonic 66.227 120.830 # SOURCE4 71 1.3062 - angle_coeff @angle:ca-ca-cy harmonic 65.564 120.860 # SOURCE4 17 2.0287 - angle_coeff @angle:ca-ca-f harmonic 89.261 118.960 # SOURCE4_SOURCE5 2636 0.3804 - angle_coeff @angle:ca-ca-h4 harmonic 48.561 120.340 # SOURCE3_SOURCE5 2590 0.5568 - angle_coeff @angle:ca-ca-ha harmonic 48.680 119.880 # SOURCE3_SOURCE5 126779 0.4424 - angle_coeff @angle:ca-ca-i harmonic 61.098 119.110 # SOURCE3_SOURCE5 123 0.9416 - angle_coeff @angle:ca-ca-n1 harmonic 88.104 119.780 # HF/6-31G*_SOURCE5 14 0.4655 - angle_coeff @angle:ca-ca-n2 harmonic 89.100 119.570 # SOURCE3 1 - angle_coeff @angle:ca-ca-n4 harmonic 83.650 119.310 # SOURCE3_SOURCE5 63 1.4960 - angle_coeff @angle:ca-ca-n harmonic 85.629 120.190 # SOURCE3_SOURCE5 3041 2.2480 - angle_coeff @angle:ca-ca-na harmonic 87.167 118.340 # SOURCE3 54 3.6168 - angle_coeff @angle:ca-ca-nb harmonic 86.849 122.940 # SOURCE3_SOURCE5 5507 1.1495 - angle_coeff @angle:ca-ca-nc harmonic 87.635 119.720 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-nd harmonic 87.635 119.720 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-ne harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914 - angle_coeff @angle:ca-ca-nf harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914 - angle_coeff @angle:ca-ca-nh harmonic 86.163 120.950 # SOURCE3_SOURCE5 4970 1.2168 - angle_coeff @angle:ca-ca-no harmonic 84.250 119.010 # SOURCE3_SOURCE5 854 0.7071 - angle_coeff @angle:ca-ca-o harmonic 89.534 123.260 # SOURCE4_SOURCE5 35 1.2620 - angle_coeff @angle:ca-ca-oh harmonic 87.211 119.900 # SOURCE3_SOURCE5 6384 1.7827 - angle_coeff @angle:ca-ca-os harmonic 87.289 119.200 # SOURCE3 52 0.5240 - angle_coeff @angle:ca-ca-p2 harmonic 81.329 114.360 # SOURCE3 1 - angle_coeff @angle:ca-ca-p3 harmonic 79.908 120.010 # SOURCE3_SOURCE5 24 1.1566 - angle_coeff @angle:ca-ca-p4 harmonic 80.525 120.300 # SOURCE3 1 - angle_coeff @angle:ca-ca-p5 harmonic 80.938 120.240 # SOURCE4_SOURCE5 15 0.0746 - angle_coeff @angle:ca-ca-pe harmonic 79.643 120.450 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-pf harmonic 79.643 120.450 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-px harmonic 79.761 120.530 # SOURCE3 10 0.4509 - angle_coeff @angle:ca-ca-py harmonic 80.172 120.250 # SOURCE3_SOURCE5 75 1.5353 - angle_coeff @angle:ca-ca-s4 harmonic 63.561 119.150 # SOURCE3 1 - angle_coeff @angle:ca-ca-s6 harmonic 63.822 120.430 # SOURCE4_SOURCE5 89 1.1843 - angle_coeff @angle:ca-ca-s harmonic 64.056 122.550 # SOURCE3 4 - angle_coeff @angle:ca-ca-sh harmonic 63.072 121.780 # SOURCE4_SOURCE5 54 1.3490 - angle_coeff @angle:ca-ca-ss harmonic 63.530 120.060 # SOURCE3_SOURCE5 1341 2.1632 - angle_coeff @angle:ca-ca-sx harmonic 62.473 119.280 # SOURCE3_SOURCE5 140 1.1919 - angle_coeff @angle:ca-ca-sy harmonic 63.407 119.420 # SOURCE3_SOURCE5 1489 0.7572 - angle_coeff @angle:c-ca-c3 harmonic 64.497 118.060 # SOURCE3 1 - angle_coeff @angle:c-ca-c harmonic 64.519 120.000 # SOURCE3 1 - angle_coeff @angle:c-ca-ca harmonic 66.351 120.330 # SOURCE3_SOURCE5 8320 1.9221 - angle_coeff @angle:cc-ca-cp harmonic 66.010 124.300 # SOURCE4_SOURCE5 20 0.6423 - angle_coeff @angle:cc-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067 - angle_coeff @angle:cd-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067 - angle_coeff @angle:ce-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 38 0.5659 - angle_coeff @angle:ce-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492 - angle_coeff @angle:cf-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492 - angle_coeff @angle:cg-ca-cp harmonic 67.320 121.530 # SOURCE4_SOURCE5 24 0.1831 - angle_coeff @angle:c-ca-ha harmonic 46.900 115.900 # SOURCE3 1 - angle_coeff @angle:cl-ca-cl harmonic 80.510 118.720 # SOURCE3 1 - angle_coeff @angle:cl-ca-cp harmonic 71.726 120.390 # SOURCE4_SOURCE5 52 0.5449 - angle_coeff @angle:cl-ca-nb harmonic 92.329 116.180 # SOURCE4_SOURCE5 152 0.5909 - angle_coeff @angle:c-ca-nb harmonic 85.429 117.780 # SOURCE4_SOURCE5 262 1.1507 - angle_coeff @angle:c-ca-nc harmonic 80.781 130.800 # SOURCE3 1 - angle_coeff @angle:c-ca-nd harmonic 80.781 130.800 # SOURCE3 1 - angle_coeff @angle:cp-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 46 0.2425 - angle_coeff @angle:cp-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 62 0.4243 - angle_coeff @angle:cp-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472 - angle_coeff @angle:cp-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 514 0.5055 - angle_coeff @angle:cp-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 129 0.8391 - angle_coeff @angle:cp-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 30 0.5872 - angle_coeff @angle:cp-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 41 1.3658 - angle_coeff @angle:cp-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 24 1.8180 - angle_coeff @angle:cp-ca-sy harmonic 65.646 111.180 # CORR 4 - angle_coeff @angle:cq-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472 - angle_coeff @angle:cq-ca-sy harmonic 65.646 111.180 # CORR 4 - angle_coeff @angle:f-ca-f harmonic 116.252 117.500 # SOURCE3 1 - angle_coeff @angle:f-ca-nb harmonic 116.437 114.670 # SOURCE4_SOURCE5 42 0.4295 - angle_coeff @angle:h4-ca-n harmonic 61.444 116.020 # SOURCE3 1 - angle_coeff @angle:h4-ca-na harmonic 62.367 116.320 # SOURCE3_SOURCE5 394 0.4031 - angle_coeff @angle:h4-ca-nb harmonic 64.066 116.030 # SOURCE3_SOURCE5 2217 0.2861 - angle_coeff @angle:h4-ca-nc harmonic 62.978 118.360 # SOURCE3 1 - angle_coeff @angle:h4-ca-nd harmonic 62.978 118.360 # SOURCE3 1 - angle_coeff @angle:h4-ca-os harmonic 64.330 111.150 # SOURCE3 1 - angle_coeff @angle:h4-ca-ss harmonic 42.528 116.190 # SOURCE3 1 - angle_coeff @angle:h5-ca-nb harmonic 64.141 115.820 # SOURCE3_SOURCE5 618 0.3893 - angle_coeff @angle:h5-ca-nc harmonic 62.019 122.110 # SOURCE3 1 - angle_coeff @angle:h5-ca-nd harmonic 62.019 122.110 # SOURCE3 1 - angle_coeff @angle:ha-ca-n2 harmonic 65.427 116.000 # SOURCE2 1 - angle_coeff @angle:ha-ca-p2 harmonic 51.256 122.560 # SOURCE3 1 - angle_coeff @angle:i-ca-i harmonic 67.026 119.280 # SOURCE3 1 - angle_coeff @angle:n1-ca-n1 harmonic 114.391 117.030 # HF/6-31G* 1 - angle_coeff @angle:n2-ca-n2 harmonic 115.741 120.000 # SOURCE3 1 - angle_coeff @angle:n2-ca-na harmonic 112.235 119.600 # SOURCE3 1 - angle_coeff @angle:n4-ca-n4 harmonic 102.984 116.820 # SOURCE3 1 - angle_coeff @angle:na-ca-na harmonic 115.064 107.620 # SOURCE4_SOURCE5 11 0.8382 - angle_coeff @angle:na-ca-nb harmonic 107.575 127.090 # SOURCE4_SOURCE5 708 1.9791 - angle_coeff @angle:na-ca-nh harmonic 109.505 118.660 # SOURCE4_SOURCE5 73 0.9977 - angle_coeff @angle:nb-ca-nb harmonic 109.369 127.260 # SOURCE4_SOURCE5 1586 1.1854 - angle_coeff @angle:nb-ca-nc harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453 - angle_coeff @angle:nb-ca-nd harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453 - angle_coeff @angle:nb-ca-nh harmonic 112.063 116.940 # SOURCE4_SOURCE5 2042 0.7868 - angle_coeff @angle:nb-ca-oh harmonic 112.676 117.680 # SOURCE4_SOURCE5 182 0.7979 - angle_coeff @angle:nb-ca-os harmonic 111.458 119.720 # SOURCE4_SOURCE5 194 0.7211 - angle_coeff @angle:nb-ca-sh harmonic 80.990 117.610 # SOURCE4_SOURCE5 35 1.3741 - angle_coeff @angle:nb-ca-ss harmonic 80.595 118.800 # SOURCE4_SOURCE5 111 1.8247 - angle_coeff @angle:nc-ca-nc harmonic 107.717 128.740 # SOURCE3 1 - angle_coeff @angle:nc-ca-nh harmonic 110.670 118.860 # SOURCE3 1 - angle_coeff @angle:nd-ca-nd harmonic 107.717 128.740 # SOURCE3 1 - angle_coeff @angle:nd-ca-nh harmonic 110.670 118.860 # SOURCE3 1 - angle_coeff @angle:nh-ca-nh harmonic 108.376 120.980 # SOURCE3 1 - angle_coeff @angle:n-ca-nc harmonic 107.316 123.860 # SOURCE3 1 - angle_coeff @angle:n-ca-nd harmonic 107.316 123.860 # SOURCE3 1 - angle_coeff @angle:n-ca-nh harmonic 109.547 116.160 # SOURCE3 1 - angle_coeff @angle:no-ca-no harmonic 103.915 117.140 # SOURCE3 1 - angle_coeff @angle:oh-ca-oh harmonic 110.589 120.000 # SOURCE3 1 - angle_coeff @angle:o-ca-o harmonic 118.708 126.820 # SOURCE3 1 - angle_coeff @angle:os-ca-os harmonic 113.107 113.730 # SOURCE3 1 - angle_coeff @angle:p2-ca-p2 harmonic 100.107 121.200 # SOURCE3 1 - angle_coeff @angle:p3-ca-p3 harmonic 100.783 121.460 # SOURCE3 1 - angle_coeff @angle:p5-ca-p5 harmonic 103.117 120.000 # SOURCE3 1 - angle_coeff @angle:s4-ca-s4 harmonic 66.946 105.810 # SOURCE3 1 - angle_coeff @angle:s6-ca-s6 harmonic 67.745 105.810 # SOURCE3 1 - angle_coeff @angle:sh-ca-sh harmonic 63.051 120.240 # SOURCE3 1 - angle_coeff @angle:s-ca-s harmonic 63.293 125.140 # SOURCE3 1 - angle_coeff @angle:ss-ca-ss harmonic 64.440 115.150 # SOURCE3 1 - angle_coeff @angle:br-c-br harmonic 67.692 113.100 # SOURCE3 1 - angle_coeff @angle:br-c-c3 harmonic 64.598 110.740 # SOURCE3 1 - angle_coeff @angle:br-c-o harmonic 78.490 121.460 # SOURCE3 5 1.6264 - angle_coeff @angle:c1-c-c1 harmonic 67.194 115.320 # SOURCE3 1 - angle_coeff @angle:c1-c-o harmonic 87.628 122.340 # SOURCE3 1 - angle_coeff @angle:c2-c-c2 harmonic 69.337 116.780 # SOURCE3 1 - angle_coeff @angle:c2-c-ha harmonic 49.151 115.950 # SOURCE3 1 - angle_coeff @angle:c2-c-o harmonic 91.182 119.120 # SOURCE3 2 - angle_coeff @angle:c2-c-s harmonic 66.780 119.160 # SOURCE3 2 - angle_coeff @angle:c3-c-c3 harmonic 64.041 116.500 # SOURCE3_SOURCE5 720 1.3034 - angle_coeff @angle:c3-c-ca harmonic 64.216 118.400 # SOURCE4_SOURCE5 749 1.4991 - angle_coeff @angle:c3-c-cc harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737 - angle_coeff @angle:c3-c-cd harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737 - angle_coeff @angle:c3-c-ce harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559 - angle_coeff @angle:c3-c-cf harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559 - angle_coeff @angle:c3-c-cg harmonic 65.958 115.000 # SOURCE2 1 - angle_coeff @angle:c3-c-ch harmonic 65.958 115.000 # SOURCE2 1 - angle_coeff @angle:c3-c-cl harmonic 71.237 111.990 # SOURCE3 2 0.0125 - angle_coeff @angle:c3-c-f harmonic 88.418 110.700 # SOURCE2 1 - angle_coeff @angle:c3-c-h4 harmonic 46.112 114.640 # SOURCE4_SOURCE5 193 0.4989 - angle_coeff @angle:c3-c-ha harmonic 46.047 115.220 # SOURCE3 15 0.3181 - angle_coeff @angle:c3-c-i harmonic 60.388 112.940 # SOURCE3 1 - angle_coeff @angle:c3-c-n2 harmonic 83.534 114.530 # SOURCE3 1 - angle_coeff @angle:c3-c-n4 harmonic 81.106 112.260 # SOURCE3 2 - angle_coeff @angle:c3-c-n harmonic 84.266 115.180 # SOURCE3_SOURCE5 2997 1.3885 - angle_coeff @angle:c3-c-ne harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426 - angle_coeff @angle:c3-c-nf harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426 - angle_coeff @angle:c3-c-o harmonic 84.552 123.200 # SOURCE3_SOURCE5 10083 1.8011 - angle_coeff @angle:c3-c-oh harmonic 85.803 112.730 # SOURCE3_SOURCE5 1989 1.3796 - angle_coeff @angle:c3-c-os harmonic 86.419 110.720 # SOURCE3_SOURCE5 1786 0.9391 - angle_coeff @angle:c3-c-p3 harmonic 77.773 116.420 # SOURCE3 3 0.1291 - angle_coeff @angle:c3-c-p5 harmonic 76.995 118.900 # SOURCE3 1 - angle_coeff @angle:c3-c-pe harmonic 77.418 114.850 # SOURCE3 1 - angle_coeff @angle:c3-c-pf harmonic 77.418 114.850 # SOURCE3 1 - angle_coeff @angle:c3-c-px harmonic 77.387 115.600 # SOURCE3 1 - angle_coeff @angle:c3-c-py harmonic 77.698 118.160 # SOURCE3 3 1.0735 - angle_coeff @angle:c3-c-s4 harmonic 61.352 114.790 # SOURCE3 1 - angle_coeff @angle:c3-c-s6 harmonic 61.371 114.720 # SOURCE3 1 - angle_coeff @angle:c3-c-s harmonic 63.941 123.150 # SOURCE3_SOURCE5 66 1.3121 - angle_coeff @angle:c3-c-sh harmonic 63.752 112.650 # SOURCE3_SOURCE5 9 1.5127 - angle_coeff @angle:c3-c-ss harmonic 63.438 113.510 # SOURCE3_SOURCE5 65 0.9334 - angle_coeff @angle:c3-c-sx harmonic 61.201 113.970 # SOURCE3 3 0.0610 - angle_coeff @angle:c3-c-sy harmonic 61.612 114.280 # SOURCE3 3 0.7341 - angle_coeff @angle:ca-c-ca harmonic 65.033 118.110 # SOURCE4_SOURCE5 506 1.8633 - angle_coeff @angle:ca-c-cc harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109 - angle_coeff @angle:ca-c-cd harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109 - angle_coeff @angle:ca-c-ce harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943 - angle_coeff @angle:ca-c-cf harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943 - angle_coeff @angle:ca-c-h4 harmonic 46.911 115.140 # SOURCE4_SOURCE5 122 0.7683 - angle_coeff @angle:ca-c-ha harmonic 47.184 114.120 # SOURCE3 1 - angle_coeff @angle:ca-c-n harmonic 85.392 115.250 # SOURCE4_SOURCE5 1494 1.4889 - angle_coeff @angle:ca-c-ne harmonic 85.290 114.710 # SOURCE4_SOURCE5 14 0.5855 - angle_coeff @angle:ca-c-o harmonic 86.207 122.600 # SOURCE3_SOURCE5 3960 1.5802 - angle_coeff @angle:ca-c-oh harmonic 86.748 113.450 # SOURCE4_SOURCE5 656 0.8414 - angle_coeff @angle:ca-c-os harmonic 86.963 112.440 # SOURCE3_SOURCE5 493 0.8365 - angle_coeff @angle:ca-c-s harmonic 64.593 122.680 # SOURCE4_SOURCE5 32 1.3788 - angle_coeff @angle:ca-c-sh harmonic 62.515 118.630 # SOURCE3 1 - angle_coeff @angle:ca-c-ss harmonic 63.406 115.050 # SOURCE4_SOURCE5 37 1.0695 - angle_coeff @angle:br-cc-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 32 1.1116 - angle_coeff @angle:br-cc-cc harmonic 63.389 124.050 # SOURCE4_SOURCE5 31 1.9388 - angle_coeff @angle:br-cc-cd harmonic 63.686 124.230 # SOURCE4_SOURCE5 116 2.3356 - angle_coeff @angle:br-cc-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 19 0.8500 - angle_coeff @angle:c2-cc-c3 harmonic 65.262 126.110 # SOURCE3 2 - angle_coeff @angle:c2-cc-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245 - angle_coeff @angle:c2-cc-cc harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853 - angle_coeff @angle:c2-cc-cd harmonic 71.286 117.020 # SOURCE3 2 0.0703 - angle_coeff @angle:c2-cc-ha harmonic 49.231 122.720 # SOURCE3 2 0.0092 - angle_coeff @angle:c2-cc-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803 - angle_coeff @angle:c2-cc-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570 - angle_coeff @angle:c-c-c3 harmonic 63.621 116.170 # SOURCE3_SOURCE5 58 1.1332 - angle_coeff @angle:c3-cc-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946 - angle_coeff @angle:c3-cc-cc harmonic 66.709 115.970 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cc-cd harmonic 66.802 119.450 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cc-cf harmonic 67.395 117.840 # CORR 2 - angle_coeff @angle:c3-cc-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cc-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935 - angle_coeff @angle:c3-cc-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078 - angle_coeff @angle:c3-cc-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482 - angle_coeff @angle:c3-cc-nc harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756 - angle_coeff @angle:c3-cc-nd harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992 - angle_coeff @angle:c3-cc-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990 - angle_coeff @angle:c3-cc-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948 - angle_coeff @angle:c-c-c harmonic 64.391 111.680 # SOURCE3 2 6.1226 - angle_coeff @angle:c-c-ca harmonic 63.623 118.600 # SOURCE4_SOURCE5 90 1.0263 - angle_coeff @angle:ca-cc-cc harmonic 69.336 111.040 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cc-cd harmonic 69.802 113.510 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cc-ce harmonic 64.258 127.010 # SOURCE4_SOURCE5 38 1.6763 - angle_coeff @angle:ca-cc-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632 - angle_coeff @angle:ca-cc-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cc-n harmonic 85.642 117.670 # CORR 18 - angle_coeff @angle:ca-cc-nc harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853 - angle_coeff @angle:ca-cc-nd harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557 - angle_coeff @angle:ca-cc-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 20 1.7636 - angle_coeff @angle:ca-cc-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318 - angle_coeff @angle:ca-cc-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579 - angle_coeff @angle:ca-cc-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212 - angle_coeff @angle:c-cc-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484 - angle_coeff @angle:c-cc-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588 - angle_coeff @angle:c-cc-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902 - angle_coeff @angle:c-c-cc harmonic 66.020 111.670 # SOURCE3 4 5.5146 - angle_coeff @angle:c-cc-ca harmonic 65.005 122.950 # SOURCE3 1 - angle_coeff @angle:c-cc-cc harmonic 65.674 122.690 # SOURCE3 2 - angle_coeff @angle:cc-c-cc harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659 - angle_coeff @angle:cc-cc-cc harmonic 70.129 110.700 # SOURCE3 54 3.4091 - angle_coeff @angle:cc-cc-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cc-ce harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233 - angle_coeff @angle:cc-cc-cf harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701 - angle_coeff @angle:cc-cc-cg harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646 - angle_coeff @angle:c-cc-cd harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084 - angle_coeff @angle:cc-c-cd harmonic 67.592 112.790 # SOURCE3 1 - angle_coeff @angle:c-cc-ce harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305 - angle_coeff @angle:cc-c-ce harmonic 66.433 115.570 # SOURCE4_SOURCE5 14 1.2088 - angle_coeff @angle:cc-cc-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 26 0.8983 - angle_coeff @angle:c-cc-cg harmonic 67.046 117.880 # SOURCE4_SOURCE5 26 0.6759 - angle_coeff @angle:cc-cc-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732 - angle_coeff @angle:cc-cc-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010 - angle_coeff @angle:c-cc-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099 - angle_coeff @angle:cc-cc-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493 - angle_coeff @angle:cc-cc-n harmonic 85.753 119.890 # SOURCE3 36 0.2095 - angle_coeff @angle:cc-cc-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 865 1.5665 - angle_coeff @angle:cc-cc-nc harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633 - angle_coeff @angle:cc-cc-nd harmonic 90.306 112.560 # SOURCE3 141 4.2871 - angle_coeff @angle:cc-cc-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785 - angle_coeff @angle:cc-cc-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744 - angle_coeff @angle:cc-cc-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304 - angle_coeff @angle:cc-cc-pd harmonic 84.517 115.360 # SOURCE3 84 - angle_coeff @angle:cc-cc-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160 - angle_coeff @angle:cc-cc-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 20 0.9014 - angle_coeff @angle:c-c-cd harmonic 66.020 111.670 # SOURCE3 4 5.5146 - angle_coeff @angle:cd-cc-cd harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139 - angle_coeff @angle:cd-cc-ce harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628 - angle_coeff @angle:cd-cc-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217 - angle_coeff @angle:cd-cc-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 82 0.7206 - angle_coeff @angle:cd-cc-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189 - angle_coeff @angle:cd-cc-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701 - angle_coeff @angle:cd-cc-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126 - angle_coeff @angle:cd-cc-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845 - angle_coeff @angle:cd-cc-nc harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430 - angle_coeff @angle:cd-cc-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360 - angle_coeff @angle:cd-cc-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 314 1.4409 - angle_coeff @angle:cd-cc-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988 - angle_coeff @angle:cd-cc-os harmonic 87.957 120.300 # SOURCE3 64 5.4354 - angle_coeff @angle:cd-cc-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648 - angle_coeff @angle:cd-cc-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107 - angle_coeff @angle:ce-cc-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591 - angle_coeff @angle:ce-cc-nc harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959 - angle_coeff @angle:ce-cc-nd harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179 - angle_coeff @angle:ce-cc-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159 - angle_coeff @angle:ce-cc-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126 - angle_coeff @angle:c-cc-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 49 0.4690 - angle_coeff @angle:cg-cc-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 12 0.9695 - angle_coeff @angle:cg-cc-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 27 0.9221 - angle_coeff @angle:cc-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 25 0.5124 - angle_coeff @angle:c-cc-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075 - angle_coeff @angle:cl-cc-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 37 0.7206 - angle_coeff @angle:cl-cc-nd harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973 - angle_coeff @angle:cl-cc-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 27 0.9529 - angle_coeff @angle:c-cc-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993 - angle_coeff @angle:c-cc-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875 - angle_coeff @angle:cc-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431 - angle_coeff @angle:c-cc-nc harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025 - angle_coeff @angle:cc-c-nd harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053 - angle_coeff @angle:c-cc-nd harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672 - angle_coeff @angle:c-cc-ne harmonic 84.503 119.880 # SOURCE4 6 0.3139 - angle_coeff @angle:cc-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073 - angle_coeff @angle:c-cc-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462 - angle_coeff @angle:cc-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264 - angle_coeff @angle:c-cc-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145 - angle_coeff @angle:cc-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749 - angle_coeff @angle:cc-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 69 1.9867 - angle_coeff @angle:cc-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 42 0.9902 - angle_coeff @angle:cx-cc-nd harmonic 83.147 127.820 # SOURCE4_SOURCE5 27 1.6288 - angle_coeff @angle:cx-cc-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 23 0.0923 - angle_coeff @angle:cd-c-cd harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659 - angle_coeff @angle:cd-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 37 0.1506 - angle_coeff @angle:cd-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431 - angle_coeff @angle:cd-c-nc harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053 - angle_coeff @angle:cd-c-nd harmonic 86.534 113.750 # SOURCE4_SOURCE5 28 0.0860 - angle_coeff @angle:cd-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073 - angle_coeff @angle:cd-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264 - angle_coeff @angle:cd-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749 - angle_coeff @angle:ce-c-ce harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143 - angle_coeff @angle:ce-c-cf harmonic 65.875 116.370 # SOURCE4_SOURCE5 31 1.3157 - angle_coeff @angle:ce-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 19 0.7227 - angle_coeff @angle:ce-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 113 0.4718 - angle_coeff @angle:ce-c-ha harmonic 47.181 115.220 # SOURCE3 7 2.4188 - angle_coeff @angle:ce-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173 - angle_coeff @angle:ce-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617 - angle_coeff @angle:ce-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501 - angle_coeff @angle:ce-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899 - angle_coeff @angle:ce-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034 - angle_coeff @angle:ce-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 13 0.5852 - angle_coeff @angle:cf-c-cf harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143 - angle_coeff @angle:cf-c-ha harmonic 47.181 115.220 # SOURCE3 7 - angle_coeff @angle:cf-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173 - angle_coeff @angle:cf-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617 - angle_coeff @angle:cf-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501 - angle_coeff @angle:cf-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899 - angle_coeff @angle:cf-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034 - angle_coeff @angle:cg-c-cg harmonic 67.584 115.380 # SOURCE3 1 - angle_coeff @angle:cg-c-ha harmonic 48.322 113.900 # SOURCE2 1 - angle_coeff @angle:cg-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393 - angle_coeff @angle:c-c-h4 harmonic 45.243 115.800 # SOURCE4_SOURCE5 17 0.7492 - angle_coeff @angle:h4-cc-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142 - angle_coeff @angle:h4-cc-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882 - angle_coeff @angle:h4-cc-nc harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658 - angle_coeff @angle:h4-cc-nd harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360 - angle_coeff @angle:h4-cc-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638 - angle_coeff @angle:h4-cc-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119 - angle_coeff @angle:h5-cc-n harmonic 62.737 115.700 # CORR_SOURCE5 41 0.7665 - angle_coeff @angle:h5-cc-na harmonic 61.226 121.550 # SOURCE3_SOURCE5 1138 0.7136 - angle_coeff @angle:h5-cc-nc harmonic 61.265 122.920 # SOURCE3_SOURCE5 136 0.3532 - angle_coeff @angle:h5-cc-nd harmonic 62.461 125.520 # SOURCE3_SOURCE5 1309 0.7276 - angle_coeff @angle:h5-cc-os harmonic 63.110 116.830 # SOURCE3_SOURCE5 42 1.3051 - angle_coeff @angle:h5-cc-ss harmonic 42.272 121.020 # SOURCE3_SOURCE5 46 0.6462 - angle_coeff @angle:c-c-ha harmonic 45.358 115.430 # SOURCE2 3 0.6549 - angle_coeff @angle:ha-cc-na harmonic 61.218 121.500 # SOURCE2 1 - angle_coeff @angle:ha-cc-nc harmonic 62.898 116.540 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cc-nd harmonic 64.154 118.880 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cc-os harmonic 64.764 110.860 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cc-pd harmonic 54.856 121.760 # SOURCE3 84 - angle_coeff @angle:ha-cc-ss harmonic 42.168 121.640 # SOURCE2 5 1.3276 - angle_coeff @angle:ch-c-ch harmonic 67.584 115.380 # SOURCE3 1 - angle_coeff @angle:ch-c-ha harmonic 48.322 113.900 # SOURCE2 1 - angle_coeff @angle:ch-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393 - angle_coeff @angle:cl-c-cl harmonic 80.720 111.300 # SOURCE2 1 - angle_coeff @angle:cl-c-f harmonic 93.155 112.000 # SOURCE2 1 - angle_coeff @angle:cl-c-ha harmonic 48.221 109.900 # SOURCE2 1 - angle_coeff @angle:cl-c-o harmonic 89.044 120.690 # SOURCE3_SOURCE5 14 1.1076 - angle_coeff @angle:cl-c-s harmonic 69.852 127.600 # SOURCE2 1 - angle_coeff @angle:c-c-n harmonic 84.329 112.740 # SOURCE4_SOURCE5 157 2.1770 - angle_coeff @angle:na-cc-nc harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221 - angle_coeff @angle:na-cc-nd harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103 - angle_coeff @angle:na-cc-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 162 0.8093 - angle_coeff @angle:na-cc-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 39 0.9806 - angle_coeff @angle:na-cc-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 32 0.3937 - angle_coeff @angle:na-cc-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 15 1.7292 - angle_coeff @angle:nc-cc-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424 - angle_coeff @angle:nc-cc-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463 - angle_coeff @angle:nc-cc-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 17 0.8729 - angle_coeff @angle:nc-cc-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100 - angle_coeff @angle:nd-cc-nd harmonic 110.827 128.070 # SOURCE4_SOURCE5 17 0.2580 - angle_coeff @angle:nd-cc-ne harmonic 107.796 129.010 # SOURCE4_SOURCE5 20 1.2478 - angle_coeff @angle:nd-cc-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769 - angle_coeff @angle:nd-cc-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 80 0.3006 - angle_coeff @angle:nd-cc-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923 - angle_coeff @angle:nd-cc-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183 - angle_coeff @angle:nd-cc-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 18 0.8493 - angle_coeff @angle:nd-cc-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cc-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 33 0.6804 - angle_coeff @angle:nd-cc-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 33 1.1587 - angle_coeff @angle:ne-cc-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 17 0.2106 - angle_coeff @angle:nh-cc-nh harmonic 111.696 115.960 # SOURCE3 1 - angle_coeff @angle:nh-cc-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439 - angle_coeff @angle:nh-cc-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728 - angle_coeff @angle:n-cc-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 28 1.2985 - angle_coeff @angle:n-cc-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276 - angle_coeff @angle:n-cc-nc harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381 - angle_coeff @angle:n-cc-nd harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352 - angle_coeff @angle:n-cc-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956 - angle_coeff @angle:no-cc-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 144 0.2521 - angle_coeff @angle:no-cc-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 33 0.2051 - angle_coeff @angle:n-cc-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666 - angle_coeff @angle:c-c-o harmonic 84.325 120.850 # SOURCE4_SOURCE5 712 2.3365 - angle_coeff @angle:c-c-oh harmonic 85.170 112.070 # SOURCE3_SOURCE5 45 0.4339 - angle_coeff @angle:c-c-os harmonic 85.272 111.410 # SOURCE4_SOURCE5 34 0.4577 - angle_coeff @angle:os-cc-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753 - angle_coeff @angle:ss-cc-ss harmonic 63.639 121.370 # CORR 22 - angle_coeff @angle:ss-cc-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842 - angle_coeff @angle:cx-c-cx harmonic 87.506 64.600 # SOURCE2 1 - angle_coeff @angle:cx-c-n harmonic 85.409 114.530 # SOURCE4_SOURCE5 60 1.3306 - angle_coeff @angle:cx-c-o harmonic 85.839 122.750 # SOURCE4_SOURCE5 366 2.2300 - angle_coeff @angle:cx-c-oh harmonic 86.840 112.520 # SOURCE4_SOURCE5 43 1.3576 - angle_coeff @angle:cx-c-os harmonic 87.109 111.390 # SOURCE4_SOURCE5 64 2.0118 - angle_coeff @angle:cy-c-cy harmonic 70.855 91.910 # SOURCE2_SOURCE5 12 0.9858 - angle_coeff @angle:cy-c-n harmonic 93.471 91.560 # SOURCE4_SOURCE5 619 0.5374 - angle_coeff @angle:cy-c-o harmonic 79.625 135.160 # SOURCE4_SOURCE5 665 1.3860 - angle_coeff @angle:cy-c-oh harmonic 85.029 112.180 # SOURCE4_SOURCE5 17 0.7869 - angle_coeff @angle:cy-c-os harmonic 92.339 94.790 # SOURCE4_SOURCE5 25 0.5353 - angle_coeff @angle:c2-cd-c3 harmonic 65.262 126.110 # SOURCE3 2 - angle_coeff @angle:c2-cd-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245 - angle_coeff @angle:c2-cd-cc harmonic 71.286 117.020 # SOURCE3 2 - angle_coeff @angle:c2-cd-cd harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853 - angle_coeff @angle:c2-cd-ha harmonic 49.231 122.720 # SOURCE3 2 - angle_coeff @angle:c2-cd-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803 - angle_coeff @angle:c2-cd-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570 - angle_coeff @angle:c3-cd-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946 - angle_coeff @angle:c3-cd-cc harmonic 66.802 119.450 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cd-cd harmonic 66.709 115.970 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cd-ce harmonic 67.395 117.840 # CORR 2 - angle_coeff @angle:c3-cd-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cd-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935 - angle_coeff @angle:c3-cd-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078 - angle_coeff @angle:c3-cd-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482 - angle_coeff @angle:c3-cd-nc harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992 - angle_coeff @angle:c3-cd-nd harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756 - angle_coeff @angle:c3-cd-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990 - angle_coeff @angle:c3-cd-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948 - angle_coeff @angle:ca-cd-cc harmonic 69.802 113.510 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cd-cd harmonic 69.336 111.040 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cd-ce harmonic 66.694 124.900 # SOURCE4_SOURCE5 41 1.7178 - angle_coeff @angle:ca-cd-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632 - angle_coeff @angle:ca-cd-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cd-n harmonic 85.642 117.670 # CORR 18 - angle_coeff @angle:ca-cd-na harmonic 83.626 123.450 # SOURCE4 39 1.9138 - angle_coeff @angle:ca-cd-nc harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557 - angle_coeff @angle:ca-cd-nd harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853 - angle_coeff @angle:ca-cd-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318 - angle_coeff @angle:ca-cd-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579 - angle_coeff @angle:ca-cd-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212 - angle_coeff @angle:c-cd-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484 - angle_coeff @angle:c-cd-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588 - angle_coeff @angle:c-cd-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902 - angle_coeff @angle:c-cd-ca harmonic 65.005 122.950 # SOURCE3 1 - angle_coeff @angle:c-cd-cc harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084 - angle_coeff @angle:cc-cd-cc harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139 - angle_coeff @angle:cc-cd-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cd-cf harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628 - angle_coeff @angle:cc-cd-ch harmonic 67.080 125.790 # SOURCE4_SOURCE5 84 1.6445 - angle_coeff @angle:cc-cd-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217 - angle_coeff @angle:cc-cd-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 22 0.8483 - angle_coeff @angle:c-cd-cd harmonic 65.674 122.690 # SOURCE3 2 - angle_coeff @angle:c-cd-cf harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305 - angle_coeff @angle:cc-cd-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189 - angle_coeff @angle:cc-cd-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701 - angle_coeff @angle:c-cd-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099 - angle_coeff @angle:cc-cd-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126 - angle_coeff @angle:cc-cd-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845 - angle_coeff @angle:cc-cd-nc harmonic 88.069 123.820 # SOURCE4_SOURCE5 28 0.3678 - angle_coeff @angle:cc-cd-nd harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430 - angle_coeff @angle:cc-cd-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360 - angle_coeff @angle:cc-cd-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988 - angle_coeff @angle:cc-cd-os harmonic 87.957 120.300 # SOURCE3 64 5.4354 - angle_coeff @angle:cc-cd-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648 - angle_coeff @angle:cc-cd-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107 - angle_coeff @angle:cd-cd-cd harmonic 70.129 110.700 # SOURCE3 54 3.4091 - angle_coeff @angle:cd-cd-ce harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701 - angle_coeff @angle:cd-cd-cf harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233 - angle_coeff @angle:cd-cd-ch harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646 - angle_coeff @angle:cd-cd-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 13 0.6868 - angle_coeff @angle:cd-cd-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732 - angle_coeff @angle:cd-cd-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010 - angle_coeff @angle:cd-cd-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493 - angle_coeff @angle:cd-cd-n harmonic 85.753 119.890 # SOURCE3 36 0.2095 - angle_coeff @angle:cd-cd-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 832 1.6037 - angle_coeff @angle:cd-cd-nc harmonic 90.306 112.560 # SOURCE3 141 4.2871 - angle_coeff @angle:cd-cd-nd harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633 - angle_coeff @angle:cd-cd-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785 - angle_coeff @angle:cd-cd-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744 - angle_coeff @angle:cd-cd-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304 - angle_coeff @angle:cd-cd-pc harmonic 84.517 115.360 # SOURCE3 84 3.2889 - angle_coeff @angle:cd-cd-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160 - angle_coeff @angle:ce-cd-nd harmonic 86.641 123.980 # SOURCE4_SOURCE5 10 2.4097 - angle_coeff @angle:cf-cd-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591 - angle_coeff @angle:cf-cd-nc harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179 - angle_coeff @angle:cf-cd-nd harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959 - angle_coeff @angle:cf-cd-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159 - angle_coeff @angle:cf-cd-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126 - angle_coeff @angle:c-cd-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 16 0.2226 - angle_coeff @angle:c-cd-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075 - angle_coeff @angle:cl-cd-nc harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973 - angle_coeff @angle:c-cd-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993 - angle_coeff @angle:c-cd-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875 - angle_coeff @angle:c-cd-nc harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672 - angle_coeff @angle:c-cd-nd harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025 - angle_coeff @angle:c-cd-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462 - angle_coeff @angle:c-cd-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145 - angle_coeff @angle:h4-cd-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142 - angle_coeff @angle:h4-cd-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882 - angle_coeff @angle:h4-cd-nc harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360 - angle_coeff @angle:h4-cd-nd harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658 - angle_coeff @angle:h4-cd-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638 - angle_coeff @angle:h4-cd-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119 - angle_coeff @angle:h5-cd-n harmonic 62.738 115.700 # CORR_SOURCE5 41 0.7665 - angle_coeff @angle:h5-cd-na harmonic 61.227 121.550 # SOURCE3_SOURCE5 1138 0.7136 - angle_coeff @angle:h5-cd-nc harmonic 62.462 125.520 # SOURCE3_SOURCE5 1309 0.7276 - angle_coeff @angle:h5-cd-nd harmonic 61.266 122.920 # SOURCE3_SOURCE5 136 0.3532 - angle_coeff @angle:h5-cd-os harmonic 63.111 116.830 # SOURCE3_SOURCE5 42 1.3051 - angle_coeff @angle:h5-cd-ss harmonic 42.271 121.020 # SOURCE3_SOURCE5 46 0.6462 - angle_coeff @angle:ha-cd-na harmonic 61.218 121.500 # SOURCE2 1 - angle_coeff @angle:ha-cd-nc harmonic 64.154 118.880 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cd-nd harmonic 62.898 116.540 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cd-os harmonic 64.764 110.860 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cd-pc harmonic 54.856 121.760 # SOURCE3 84 2.2216 - angle_coeff @angle:ha-cd-ss harmonic 42.168 121.640 # SOURCE2 5 - angle_coeff @angle:na-cd-nc harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103 - angle_coeff @angle:na-cd-nd harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221 - angle_coeff @angle:na-cd-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 100 1.6359 - angle_coeff @angle:na-cd-ss harmonic 83.703 111.460 # SOURCE4 20 0.8600 - angle_coeff @angle:nc-cd-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424 - angle_coeff @angle:nc-cd-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769 - angle_coeff @angle:nc-cd-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923 - angle_coeff @angle:nc-cd-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183 - angle_coeff @angle:nc-cd-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cd-nd harmonic 107.603 125.700 # SOURCE4_SOURCE5 31 0.5900 - angle_coeff @angle:nd-cd-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463 - angle_coeff @angle:nd-cd-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100 - angle_coeff @angle:nh-cd-nh harmonic 111.696 115.960 # SOURCE3 1 - angle_coeff @angle:nh-cd-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439 - angle_coeff @angle:nh-cd-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728 - angle_coeff @angle:n-cd-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276 - angle_coeff @angle:n-cd-nc harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352 - angle_coeff @angle:n-cd-nd harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381 - angle_coeff @angle:n-cd-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956 - angle_coeff @angle:n-cd-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666 - angle_coeff @angle:oh-cd-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 12 1.1909 - angle_coeff @angle:os-cd-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753 - angle_coeff @angle:ss-cd-ss harmonic 63.639 121.370 # CORR 22 - angle_coeff @angle:ss-cd-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842 - angle_coeff @angle:c2-ce-c3 harmonic 66.042 122.530 # SOURCE3_SOURCE5 882 1.9288 - angle_coeff @angle:c2-ce-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 11 1.7099 - angle_coeff @angle:c2-ce-cc harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068 - angle_coeff @angle:c2-ce-ce harmonic 67.482 123.260 # SOURCE3_SOURCE5 791 1.8772 - angle_coeff @angle:c2-ce-cg harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612 - angle_coeff @angle:c2-ce-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 62 1.3986 - angle_coeff @angle:c2-ce-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 43 1.6498 - angle_coeff @angle:c2-ce-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1439 1.4338 - angle_coeff @angle:c2-ce-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 18 0.9047 - angle_coeff @angle:c2-ce-n2 harmonic 88.228 128.700 # SOURCE3 1 - angle_coeff @angle:c2-ce-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 10 0.8452 - angle_coeff @angle:c2-ce-ne harmonic 88.464 118.320 # SOURCE3 7 1.0468 - angle_coeff @angle:c2-ce-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 27 1.7525 - angle_coeff @angle:c2-ce-p2 harmonic 81.422 118.240 # SOURCE3 1 - angle_coeff @angle:c2-ce-pe harmonic 81.089 118.760 # SOURCE3 8 2.3984 - angle_coeff @angle:c2-ce-px harmonic 80.647 119.720 # SOURCE3 6 0.5213 - angle_coeff @angle:c2-ce-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 12 1.9482 - angle_coeff @angle:c2-ce-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 14 0.9863 - angle_coeff @angle:c2-ce-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 17 1.3599 - angle_coeff @angle:c3-ce-ca harmonic 64.464 119.240 # CORR_SOURCE5 312 1.7689 - angle_coeff @angle:c3-ce-cc harmonic 65.246 118.030 # CORR_SOURCE5 77 1.5840 - angle_coeff @angle:c3-ce-ce harmonic 65.430 117.120 # CORR_SOURCE5 524 1.4790 - angle_coeff @angle:c3-ce-cf harmonic 65.999 122.380 # CORR_SOURCE5 490 2.0752 - angle_coeff @angle:c3-ce-cg harmonic 66.008 117.220 # SOURCE4_SOURCE5 34 1.7153 - angle_coeff @angle:c3-ce-n2 harmonic 83.839 122.730 # CORR_SOURCE5 149 1.8752 - angle_coeff @angle:c3-ce-nf harmonic 84.370 120.680 # SOURCE4_SOURCE5 13 2.1196 - angle_coeff @angle:c3-ce-nh harmonic 82.726 119.560 # SOURCE4_SOURCE5 10 1.0079 - angle_coeff @angle:ca-ce-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675 - angle_coeff @angle:ca-ce-cc harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112 - angle_coeff @angle:ca-ce-ce harmonic 65.684 119.540 # SOURCE4_SOURCE5 32 1.9209 - angle_coeff @angle:ca-ce-cf harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916 - angle_coeff @angle:ca-ce-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 14 1.1195 - angle_coeff @angle:ca-ce-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 255 1.0051 - angle_coeff @angle:ca-ce-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389 - angle_coeff @angle:ca-ce-n2 harmonic 86.084 120.720 # SOURCE3 1 - angle_coeff @angle:ca-ce-nf harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313 - angle_coeff @angle:ca-ce-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 240 1.0372 - angle_coeff @angle:ca-ce-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417 - angle_coeff @angle:ca-ce-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 25 1.4247 - angle_coeff @angle:ca-ce-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 14 1.2435 - angle_coeff @angle:c-ce-c2 harmonic 67.566 120.420 # SOURCE3 13 1.8877 - angle_coeff @angle:c-ce-c3 harmonic 64.889 117.220 # CORR_SOURCE5 558 2.2754 - angle_coeff @angle:c-ce-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518 - angle_coeff @angle:c-ce-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 25 1.6999 - angle_coeff @angle:cc-ce-cd harmonic 65.259 130.610 # SOURCE4_SOURCE5 24 1.1422 - angle_coeff @angle:cc-ce-cf harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142 - angle_coeff @angle:c-ce-cd harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896 - angle_coeff @angle:c-ce-ce harmonic 65.150 120.980 # SOURCE4_SOURCE5 53 2.2319 - angle_coeff @angle:c-ce-cf harmonic 65.856 126.410 # SOURCE3 2 5.7847 - angle_coeff @angle:c-ce-cg harmonic 66.500 118.420 # SOURCE4_SOURCE5 49 1.0600 - angle_coeff @angle:cc-ce-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 77 0.8454 - angle_coeff @angle:cc-ce-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381 - angle_coeff @angle:c-ce-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 25 1.2041 - angle_coeff @angle:cc-ce-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421 - angle_coeff @angle:cc-ce-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 21 1.8052 - angle_coeff @angle:c-ce-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 53 0.9126 - angle_coeff @angle:cd-ce-ce harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583 - angle_coeff @angle:cd-ce-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175 - angle_coeff @angle:ce-ce-ce harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680 - angle_coeff @angle:ce-ce-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941 - angle_coeff @angle:ce-ce-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 35 0.8344 - angle_coeff @angle:ce-ce-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161 - angle_coeff @angle:ce-ce-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686 - angle_coeff @angle:ce-ce-n1 harmonic 84.049 127.150 # CORR 4 - angle_coeff @angle:ce-ce-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210 - angle_coeff @angle:ce-ce-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 30 1.7182 - angle_coeff @angle:cf-ce-cg harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292 - angle_coeff @angle:cf-ce-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 31 0.9919 - angle_coeff @angle:cf-ce-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 23 1.1580 - angle_coeff @angle:cf-ce-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445 - angle_coeff @angle:cf-ce-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 13 1.8896 - angle_coeff @angle:cf-ce-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066 - angle_coeff @angle:cf-ce-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 39 1.7667 - angle_coeff @angle:cf-ce-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824 - angle_coeff @angle:cg-ce-cg harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031 - angle_coeff @angle:cg-ce-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523 - angle_coeff @angle:cg-ce-n1 harmonic 87.835 119.500 # CORR 2 - angle_coeff @angle:cg-ce-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 14 0.8974 - angle_coeff @angle:c-ce-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091 - angle_coeff @angle:c-ce-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857 - angle_coeff @angle:c-ce-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980 - angle_coeff @angle:c-ce-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 20 2.0254 - angle_coeff @angle:c-ce-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 47 2.1291 - angle_coeff @angle:h4-ce-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 19 0.4343 - angle_coeff @angle:h4-ce-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842 - angle_coeff @angle:h4-ce-ne harmonic 62.153 115.650 # SOURCE4_SOURCE5 19 1.8165 - angle_coeff @angle:ha-ce-n1 harmonic 65.106 115.960 # CORR 4 - angle_coeff @angle:ha-ce-n2 harmonic 64.979 119.510 # SOURCE3 2 0.4623 - angle_coeff @angle:ha-ce-ne harmonic 61.414 118.590 # SOURCE3 5 1.1113 - angle_coeff @angle:ha-ce-nh harmonic 62.516 114.990 # CORR 2 - angle_coeff @angle:ha-ce-p2 harmonic 52.606 120.110 # SOURCE3 1 - angle_coeff @angle:ha-ce-pe harmonic 52.651 119.330 # SOURCE3 6 0.8966 - angle_coeff @angle:ha-ce-px harmonic 52.873 117.900 # SOURCE3 6 0.1809 - angle_coeff @angle:ha-ce-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 11 0.7169 - angle_coeff @angle:ha-ce-sx harmonic 41.698 115.450 # SOURCE3 3 0.6640 - angle_coeff @angle:ha-ce-sy harmonic 42.578 114.860 # SOURCE3 3 0.4717 - angle_coeff @angle:n2-ce-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803 - angle_coeff @angle:n2-ce-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 19 0.3524 - angle_coeff @angle:n2-ce-ss harmonic 81.512 117.230 # SOURCE4 6 2.0518 - angle_coeff @angle:ne-ce-ne harmonic 106.467 123.870 # SOURCE3 1 - angle_coeff @angle:ne-ce-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 41 1.4024 - angle_coeff @angle:nf-ce-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 23 1.5487 - angle_coeff @angle:pe-ce-pe harmonic 97.908 129.790 # SOURCE3 1 - angle_coeff @angle:py-ce-py harmonic 108.039 108.060 # SOURCE3 1 - angle_coeff @angle:sx-ce-sx harmonic 61.727 120.320 # SOURCE3 1 - angle_coeff @angle:sy-ce-sy harmonic 62.867 119.970 # SOURCE3 1 - angle_coeff @angle:c2-cf-c3 harmonic 66.048 122.530 # SOURCE3_SOURCE5 875 1.9359 - angle_coeff @angle:c2-cf-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 5 1.1712 - angle_coeff @angle:c2-cf-cd harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068 - angle_coeff @angle:c2-cf-cf harmonic 67.482 123.260 # SOURCE3_SOURCE5 779 1.8961 - angle_coeff @angle:c2-cf-ch harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612 - angle_coeff @angle:c2-cf-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1393 1.4017 - angle_coeff @angle:c2-cf-n2 harmonic 88.228 128.700 # SOURCE3 1 - angle_coeff @angle:c2-cf-nf harmonic 88.464 118.320 # SOURCE3 7 - angle_coeff @angle:c2-cf-p2 harmonic 81.422 118.240 # SOURCE3 1 - angle_coeff @angle:c2-cf-pf harmonic 81.089 118.760 # SOURCE3 8 - angle_coeff @angle:c2-cf-px harmonic 80.647 119.720 # SOURCE3 6 - angle_coeff @angle:c2-cf-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 7 1.0992 - angle_coeff @angle:c2-cf-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 9 1.0588 - angle_coeff @angle:c2-cf-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 12 1.7015 - angle_coeff @angle:c3-cf-ca harmonic 64.468 119.240 # CORR_SOURCE5 312 1.7689 - angle_coeff @angle:c3-cf-cd harmonic 65.251 118.030 # CORR_SOURCE5 77 1.5840 - angle_coeff @angle:c3-cf-ce harmonic 66.005 122.380 # CORR_SOURCE5 490 2.0752 - angle_coeff @angle:c3-cf-cf harmonic 65.435 117.120 # CORR_SOURCE5 524 1.4790 - angle_coeff @angle:c3-cf-n2 harmonic 83.846 122.730 # CORR_SOURCE5 149 1.8752 - angle_coeff @angle:ca-cf-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675 - angle_coeff @angle:ca-cf-cc harmonic 64.611 130.880 # SOURCE4_SOURCE5 41 1.2386 - angle_coeff @angle:ca-cf-cd harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112 - angle_coeff @angle:ca-cf-ce harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916 - angle_coeff @angle:ca-cf-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389 - angle_coeff @angle:ca-cf-n2 harmonic 86.084 120.720 # SOURCE3 1 - angle_coeff @angle:ca-cf-ne harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313 - angle_coeff @angle:ca-cf-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417 - angle_coeff @angle:c-cf-c2 harmonic 67.566 120.420 # SOURCE3 13 - angle_coeff @angle:c-cf-c3 harmonic 64.893 117.220 # CORR_SOURCE5 558 2.2754 - angle_coeff @angle:c-cf-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518 - angle_coeff @angle:c-cf-cc harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896 - angle_coeff @angle:cc-cf-cf harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583 - angle_coeff @angle:c-cf-cd harmonic 66.092 117.820 # SOURCE4_SOURCE5 29 1.0204 - angle_coeff @angle:c-cf-ce harmonic 65.856 126.410 # SOURCE3 2 - angle_coeff @angle:cc-cf-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175 - angle_coeff @angle:cd-cf-ce harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142 - angle_coeff @angle:cd-cf-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381 - angle_coeff @angle:cd-cf-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421 - angle_coeff @angle:ce-cf-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941 - angle_coeff @angle:ce-cf-ch harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292 - angle_coeff @angle:ce-cf-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445 - angle_coeff @angle:ce-cf-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066 - angle_coeff @angle:ce-cf-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824 - angle_coeff @angle:cf-cf-cf harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680 - angle_coeff @angle:cf-cf-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161 - angle_coeff @angle:cf-cf-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686 - angle_coeff @angle:cf-cf-n1 harmonic 84.049 127.150 # CORR 4 - angle_coeff @angle:cf-cf-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210 - angle_coeff @angle:c-cf-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091 - angle_coeff @angle:ch-cf-ch harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031 - angle_coeff @angle:ch-cf-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523 - angle_coeff @angle:ch-cf-n1 harmonic 87.835 119.500 # CORR 2 - angle_coeff @angle:c-cf-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 13 1.4243 - angle_coeff @angle:c-cf-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857 - angle_coeff @angle:c-cf-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980 - angle_coeff @angle:f-c-f harmonic 123.826 107.350 # SOURCE2 2 0.2500 - angle_coeff @angle:h4-cf-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842 - angle_coeff @angle:h4-cf-ne harmonic 64.320 120.560 # SOURCE4_SOURCE5 39 0.8435 - angle_coeff @angle:ha-cf-n1 harmonic 65.106 115.960 # CORR 4 - angle_coeff @angle:ha-cf-n2 harmonic 64.979 119.510 # SOURCE3 2 - angle_coeff @angle:ha-cf-nf harmonic 61.414 118.590 # SOURCE3 5 - angle_coeff @angle:ha-cf-nh harmonic 62.516 114.990 # CORR 2 - angle_coeff @angle:ha-cf-p2 harmonic 52.606 120.110 # SOURCE3 1 - angle_coeff @angle:ha-cf-pf harmonic 52.651 119.330 # SOURCE3 6 - angle_coeff @angle:ha-cf-px harmonic 52.873 117.900 # SOURCE3 6 - angle_coeff @angle:ha-cf-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 8 0.8708 - angle_coeff @angle:ha-cf-sx harmonic 41.698 115.450 # SOURCE3 3 - angle_coeff @angle:ha-cf-sy harmonic 42.578 114.860 # SOURCE3 3 - angle_coeff @angle:n2-cf-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803 - angle_coeff @angle:nf-cf-nf harmonic 106.467 123.870 # SOURCE3 1 - angle_coeff @angle:f-c-o harmonic 118.196 123.440 # SOURCE3 1 - angle_coeff @angle:pf-cf-pf harmonic 97.908 129.790 # SOURCE3 1 - angle_coeff @angle:py-cf-py harmonic 108.039 108.060 # SOURCE3 1 - angle_coeff @angle:f-c-s harmonic 84.396 124.000 # SOURCE2 1 - angle_coeff @angle:sx-cf-sx harmonic 61.727 120.320 # SOURCE3 1 - angle_coeff @angle:sy-cf-sy harmonic 62.867 119.970 # SOURCE3 1 - angle_coeff @angle:c1-cg-ca harmonic 58.572 179.570 # CORR_SOURCE5 38 0.4711 - angle_coeff @angle:c1-cg-cc harmonic 58.934 178.610 # SOURCE4_SOURCE5 13 0.3677 - angle_coeff @angle:c1-cg-ce harmonic 58.989 178.050 # CORR_SOURCE5 15 0.1905 - angle_coeff @angle:c1-cg-cg harmonic 60.378 179.670 # CORR_SOURCE5 90 0.1487 - angle_coeff @angle:c1-cg-ne harmonic 79.305 170.020 # SOURCE3 4 1.1724 - angle_coeff @angle:c1-cg-pe harmonic 75.149 173.290 # SOURCE3 11 4.9305 - angle_coeff @angle:ca-cg-ch harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103 - angle_coeff @angle:ca-cg-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659 - angle_coeff @angle:c-cg-c1 harmonic 58.113 179.140 # SOURCE3 2 - angle_coeff @angle:cc-cg-n1 harmonic 74.809 178.620 # CORR_SOURCE5 43 0.6454 - angle_coeff @angle:ce-cg-ch harmonic 59.157 177.940 # CORR 17 - angle_coeff @angle:ce-cg-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220 - angle_coeff @angle:n1-cg-ne harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173 - angle_coeff @angle:h4-c-o harmonic 66.570 120.700 # SOURCE4_SOURCE5 491 0.4811 - angle_coeff @angle:h5-c-n harmonic 63.496 112.160 # SOURCE4_SOURCE5 98 0.3632 - angle_coeff @angle:h5-c-o harmonic 65.930 123.650 # SOURCE4_SOURCE5 150 0.7654 - angle_coeff @angle:ha-c-ha harmonic 37.443 115.610 # SOURCE3 4 0.0458 - angle_coeff @angle:ha-c-i harmonic 38.168 110.580 # SOURCE3 1 - angle_coeff @angle:ha-c-n harmonic 63.490 112.370 # SOURCE3 4 0.6424 - angle_coeff @angle:ha-c-o harmonic 66.484 121.940 # SOURCE3 51 2.3235 - angle_coeff @angle:ha-c-oh harmonic 64.638 111.820 # SOURCE3 4 1.9375 - angle_coeff @angle:ha-c-os harmonic 64.813 110.340 # SOURCE3 8 1.9344 - angle_coeff @angle:ha-c-s harmonic 44.760 119.560 # SOURCE3 3 0.7586 - angle_coeff @angle:c1-ch-ca harmonic 58.522 179.570 # CORR_SOURCE5 38 0.4711 - angle_coeff @angle:c1-ch-cf harmonic 58.938 178.050 # CORR_SOURCE5 15 0.1905 - angle_coeff @angle:c1-ch-ch harmonic 60.316 179.670 # CORR_SOURCE5 90 0.1487 - angle_coeff @angle:c1-ch-nf harmonic 79.216 170.020 # SOURCE3 4 - angle_coeff @angle:c1-ch-pf harmonic 75.117 173.290 # SOURCE3 11 - angle_coeff @angle:ca-ch-cg harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103 - angle_coeff @angle:ca-ch-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659 - angle_coeff @angle:c-ch-c1 harmonic 58.066 179.140 # SOURCE3 2 - angle_coeff @angle:cd-ch-n1 harmonic 74.807 178.630 # CORR_SOURCE5 49 0.3708 - angle_coeff @angle:cf-ch-cg harmonic 59.157 177.940 # CORR 17 - angle_coeff @angle:cf-ch-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220 - angle_coeff @angle:cg-ch-ch harmonic 60.571 179.580 # SOURCE4_SOURCE5 55 0.2973 - angle_coeff @angle:n1-ch-nf harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173 - angle_coeff @angle:i-c-i harmonic 65.372 116.450 # SOURCE3 1 - angle_coeff @angle:i-c-o harmonic 71.718 122.020 # SOURCE3 4 1.2961 - angle_coeff @angle:f-cl-f harmonic 0.000 87.500 # SOURCE2 1 - angle_coeff @angle:n2-c-n2 harmonic 110.771 110.310 # SOURCE3 1 - angle_coeff @angle:n2-c-o harmonic 111.836 122.500 # SOURCE3 1 - angle_coeff @angle:n4-c-n4 harmonic 99.803 114.640 # SOURCE3 1 - angle_coeff @angle:n4-c-o harmonic 106.610 118.830 # SOURCE3 4 3.8516 - angle_coeff @angle:nc-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508 - angle_coeff @angle:nd-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508 - angle_coeff @angle:ne-c-ne harmonic 113.088 110.310 # CORR 2 - angle_coeff @angle:ne-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135 - angle_coeff @angle:nf-c-nf harmonic 113.088 110.310 # CORR 2 - angle_coeff @angle:nf-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135 - angle_coeff @angle:n-c-n harmonic 112.428 113.560 # SOURCE4_SOURCE5 1747 1.4619 - angle_coeff @angle:n-c-nc harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717 - angle_coeff @angle:n-c-nd harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717 - angle_coeff @angle:n-c-ne harmonic 113.600 110.260 # SOURCE4_SOURCE5 25 1.7043 - angle_coeff @angle:n-c-o harmonic 113.811 123.050 # SOURCE3_SOURCE5 8454 1.5552 - angle_coeff @angle:n-c-oh harmonic 113.913 112.820 # SOURCE4_SOURCE5 14 1.4518 - angle_coeff @angle:no-c-no harmonic 102.620 109.280 # SOURCE3 1 - angle_coeff @angle:no-c-o harmonic 104.115 125.360 # SOURCE3 1 - angle_coeff @angle:n-c-os harmonic 115.486 109.220 # SOURCE4_SOURCE5 821 0.9352 - angle_coeff @angle:n-c-s harmonic 82.398 124.050 # SOURCE3_SOURCE5 514 1.4099 - angle_coeff @angle:n-c-sh harmonic 81.620 112.970 # SOURCE4_SOURCE5 26 1.1725 - angle_coeff @angle:n-c-ss harmonic 82.496 110.290 # SOURCE4_SOURCE5 160 1.6051 - angle_coeff @angle:oh-c-oh harmonic 116.271 110.560 # SOURCE3 2 0.5498 - angle_coeff @angle:oh-c-s harmonic 83.019 123.440 # SOURCE3 1 - angle_coeff @angle:o-c-o harmonic 118.817 130.250 # SOURCE4_SOURCE5 1037 1.2396 - angle_coeff @angle:o-c-oh harmonic 115.745 122.100 # SOURCE3_SOURCE5 2859 0.8497 - angle_coeff @angle:o-c-os harmonic 114.822 123.250 # SOURCE4_SOURCE5 5492 1.1411 - angle_coeff @angle:o-c-p2 harmonic 96.161 123.100 # SOURCE3 1 - angle_coeff @angle:o-c-p3 harmonic 97.971 120.790 # SOURCE3 1 - angle_coeff @angle:o-c-p5 harmonic 97.881 121.170 # SOURCE4_SOURCE5 18 1.1433 - angle_coeff @angle:o-c-pe harmonic 95.623 123.020 # SOURCE3 3 0.1404 - angle_coeff @angle:o-c-pf harmonic 95.623 123.020 # SOURCE3 3 - angle_coeff @angle:o-c-px harmonic 97.552 119.100 # SOURCE3 1 - angle_coeff @angle:o-c-py harmonic 98.325 122.010 # SOURCE4_SOURCE5 14 1.0132 - angle_coeff @angle:o-c-s4 harmonic 76.764 121.150 # SOURCE3 1 - angle_coeff @angle:o-c-s6 harmonic 77.308 119.450 # SOURCE3 1 - angle_coeff @angle:o-c-s harmonic 85.589 120.440 # SOURCE3 2 - angle_coeff @angle:o-c-sh harmonic 79.543 122.050 # SOURCE3_SOURCE5 10 1.1120 - angle_coeff @angle:os-c-os harmonic 115.283 111.290 # SOURCE4_SOURCE5 32 0.8183 - angle_coeff @angle:o-c-ss harmonic 79.009 123.320 # SOURCE3_SOURCE5 190 1.2053 - angle_coeff @angle:os-c-s harmonic 82.392 125.010 # SOURCE4_SOURCE5 62 1.0980 - angle_coeff @angle:os-c-ss harmonic 82.286 111.400 # SOURCE4_SOURCE5 23 1.7283 - angle_coeff @angle:o-c-sx harmonic 76.145 121.150 # SOURCE3 5 3.6452 - angle_coeff @angle:o-c-sy harmonic 77.559 119.320 # SOURCE3 5 2.4495 - angle_coeff @angle:p2-c-p2 harmonic 100.070 113.750 # SOURCE3 1 - angle_coeff @angle:p3-c-p3 harmonic 99.122 118.040 # SOURCE3 1 - angle_coeff @angle:p3-c-py harmonic 113.947 90.080 # SOURCE3 1 - angle_coeff @angle:p5-c-p5 harmonic 96.866 123.760 # SOURCE3 1 - angle_coeff @angle:ca-cp-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763 - angle_coeff @angle:ca-cp-cp harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425 - angle_coeff @angle:ca-cp-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 59 0.7877 - angle_coeff @angle:ca-cp-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 174 0.6998 - angle_coeff @angle:cp-cp-cp harmonic 74.761 90.000 # SOURCE3 4 - angle_coeff @angle:cp-cp-cq harmonic 64.283 124.270 # CORR_SOURCE5 8 2.0477 - angle_coeff @angle:cp-cp-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 235 1.1595 - angle_coeff @angle:pe-c-pe harmonic 99.485 113.770 # SOURCE3 1 - angle_coeff @angle:pf-c-pf harmonic 99.485 113.770 # SOURCE3 1 - angle_coeff @angle:nb-cp-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 11 0.6658 - angle_coeff @angle:py-c-py harmonic 97.618 123.800 # SOURCE3 1 - angle_coeff @angle:ca-cq-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763 - angle_coeff @angle:ca-cq-cq harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425 - angle_coeff @angle:ca-cq-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 111 0.7244 - angle_coeff @angle:cp-cq-cq harmonic 64.278 124.290 # CORR_SOURCE5 8 1.4947 - angle_coeff @angle:cq-cq-cq harmonic 74.761 90.000 # SOURCE3 4 - angle_coeff @angle:cq-cq-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 147 1.1420 - angle_coeff @angle:s4-c-s4 harmonic 63.122 108.810 # SOURCE3 1 - angle_coeff @angle:s6-c-s6 harmonic 61.200 115.750 # SOURCE3 1 - angle_coeff @angle:sh-c-sh harmonic 63.799 115.330 # SOURCE3 1 - angle_coeff @angle:s-c-s harmonic 65.463 126.500 # SOURCE3_SOURCE5 14 1.3489 - angle_coeff @angle:s-c-sh harmonic 63.925 122.650 # SOURCE4_SOURCE5 37 1.5614 - angle_coeff @angle:s-c-ss harmonic 63.724 123.190 # SOURCE3_SOURCE5 85 1.7112 - angle_coeff @angle:ss-c-ss harmonic 64.515 112.420 # SOURCE3_SOURCE5 17 0.4533 - angle_coeff @angle:sx-c-sx harmonic 62.622 108.800 # SOURCE3 1 - angle_coeff @angle:sy-c-sy harmonic 61.356 115.780 # SOURCE3 1 - angle_coeff @angle:c2-cu-cx harmonic 61.131 148.500 # SOURCE4_SOURCE5 23 1.5654 - angle_coeff @angle:c-cu-cu harmonic 98.040 62.600 # SOURCE2 1 - angle_coeff @angle:cu-cu-cx harmonic 105.362 50.800 # SOURCE2 1 - angle_coeff @angle:cu-cu-ha harmonic 46.590 147.730 # SOURCE2 3 2.0950 - angle_coeff @angle:cv-cv-cy harmonic 75.476 94.410 # SOURCE3_SOURCE5 6 0.2122 - angle_coeff @angle:cv-cv-ha harmonic 47.789 133.700 # SOURCE3 2 - angle_coeff @angle:cx-cv-cx harmonic 87.395 63.900 # SOURCE2 1 - angle_coeff @angle:cy-cv-ha harmonic 43.281 132.140 # SOURCE3 2 - angle_coeff @angle:c1-cx-cx harmonic 65.298 119.570 # SOURCE4_SOURCE5 51 1.0503 - angle_coeff @angle:c2-cx-cx harmonic 64.271 120.300 # SOURCE4_SOURCE5 207 2.3490 - angle_coeff @angle:c2-cx-h1 harmonic 47.059 115.860 # SOURCE4_SOURCE5 34 0.6256 - angle_coeff @angle:c2-cx-hc harmonic 47.215 115.150 # SOURCE4_SOURCE5 45 0.9609 - angle_coeff @angle:c2-cx-os harmonic 83.614 116.550 # SOURCE4_SOURCE5 48 1.1122 - angle_coeff @angle:c3-cx-c3 harmonic 64.915 114.240 # SOURCE4_SOURCE5 207 2.2113 - angle_coeff @angle:c3-cx-cx harmonic 63.608 120.100 # SOURCE4_SOURCE5 1739 2.3197 - angle_coeff @angle:c3-cx-h1 harmonic 46.234 115.320 # SOURCE4_SOURCE5 326 1.1035 - angle_coeff @angle:c3-cx-hc harmonic 46.430 114.390 # SOURCE4_SOURCE5 291 1.4379 - angle_coeff @angle:c3-cx-n3 harmonic 81.063 118.500 # SOURCE4 17 2.4897 - angle_coeff @angle:c3-cx-os harmonic 82.886 115.680 # SOURCE4_SOURCE5 616 1.2862 - angle_coeff @angle:ca-cx-cx harmonic 63.720 121.950 # SOURCE4_SOURCE5 197 1.8192 - angle_coeff @angle:ca-cx-h1 harmonic 47.143 114.700 # SOURCE4_SOURCE5 19 0.6393 - angle_coeff @angle:ca-cx-hc harmonic 47.377 113.620 # SOURCE4_SOURCE5 57 0.9227 - angle_coeff @angle:ca-cx-oh harmonic 86.728 112.930 # SOURCE3 1 - angle_coeff @angle:ca-cx-os harmonic 82.823 118.310 # SOURCE4_SOURCE5 18 0.7292 - angle_coeff @angle:c-cx-c3 harmonic 64.445 117.470 # SOURCE4_SOURCE5 71 1.9181 - angle_coeff @angle:cc-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478 - angle_coeff @angle:cc-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 44 0.6781 - angle_coeff @angle:c-cx-cx harmonic 64.620 117.970 # SOURCE4_SOURCE5 554 2.1023 - angle_coeff @angle:cd-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478 - angle_coeff @angle:c-cx-h1 harmonic 46.552 116.550 # SOURCE4_SOURCE5 86 1.1535 - angle_coeff @angle:c-cx-hc harmonic 46.546 116.630 # SOURCE4_SOURCE5 122 1.5743 - angle_coeff @angle:cl-cx-cl harmonic 82.588 110.550 # SOURCE2_SOURCE5 14 0.4864 - angle_coeff @angle:cl-cx-cx harmonic 70.087 119.850 # SOURCE4_SOURCE5 84 0.7070 - angle_coeff @angle:cl-cx-h1 harmonic 48.861 111.430 # SOURCE3 1 - angle_coeff @angle:cl-cx-hc harmonic 47.924 115.800 # SOURCE2 1 - angle_coeff @angle:c-cx-os harmonic 83.552 115.590 # SOURCE4 36 0.8227 - angle_coeff @angle:cu-cx-cu harmonic 95.990 54.600 # SOURCE2 1 - angle_coeff @angle:cu-cx-cx harmonic 92.184 58.450 # SOURCE4_SOURCE5 35 0.3844 - angle_coeff @angle:cu-cx-hc harmonic 46.510 118.570 # SOURCE4_SOURCE5 36 0.6733 - angle_coeff @angle:cx-cx-cx harmonic 90.424 60.000 # SOURCE4_SOURCE5 2370 0.7579 - angle_coeff @angle:cx-cx-cy harmonic 69.603 100.530 # SOURCE3 4 - angle_coeff @angle:cx-cx-f harmonic 85.391 118.550 # SOURCE4_SOURCE5 24 1.1971 - angle_coeff @angle:cx-cx-h1 harmonic 45.959 118.700 # SOURCE3_SOURCE5 1351 1.3656 - angle_coeff @angle:cx-cx-hc harmonic 46.163 117.700 # SOURCE3_SOURCE5 3574 0.9510 - angle_coeff @angle:cx-cx-hx harmonic 45.802 119.610 # SOURCE4_SOURCE5 29 0.1468 - angle_coeff @angle:cx-cx-n3 harmonic 114.892 59.590 # SOURCE4_SOURCE5 400 0.3281 - angle_coeff @angle:cx-cx-na harmonic 79.232 126.020 # SOURCE4_SOURCE5 69 1.6659 - angle_coeff @angle:cx-cx-nh harmonic 115.868 59.170 # SOURCE4_SOURCE5 276 0.6810 - angle_coeff @angle:cx-cx-os harmonic 116.592 59.090 # SOURCE4_SOURCE5 1094 0.5727 - angle_coeff @angle:cy-cx-hc harmonic 44.429 125.430 # SOURCE3 2 - angle_coeff @angle:f-cx-f harmonic 120.884 106.900 # SOURCE2 2 1.4000 - angle_coeff @angle:f-cx-h1 harmonic 65.454 111.680 # SOURCE3 1 - angle_coeff @angle:f-cx-hc harmonic 65.300 112.300 # SOURCE2 1 - angle_coeff @angle:h1-cx-h1 harmonic 37.880 115.460 # SOURCE4_SOURCE5 585 0.3332 - angle_coeff @angle:h1-cx-n3 harmonic 59.281 116.470 # SOURCE4_SOURCE5 463 1.4379 - angle_coeff @angle:h1-cx-n harmonic 60.648 115.050 # SOURCE4_SOURCE5 36 1.2404 - angle_coeff @angle:h1-cx-na harmonic 61.785 108.360 # SOURCE4_SOURCE5 35 1.1443 - angle_coeff @angle:h1-cx-nh harmonic 59.869 116.290 # SOURCE4_SOURCE5 349 1.0287 - angle_coeff @angle:h1-cx-os harmonic 60.853 114.930 # SOURCE3_SOURCE5 531 0.5509 - angle_coeff @angle:h2-cx-h2 harmonic 37.352 119.430 # SOURCE3 1 - angle_coeff @angle:h2-cx-n2 harmonic 58.708 117.180 # SOURCE3 4 - angle_coeff @angle:hc-cx-hc harmonic 38.120 114.430 # SOURCE3_SOURCE5 595 0.4830 - angle_coeff @angle:hc-cx-os harmonic 61.092 114.100 # SOURCE2 1 - angle_coeff @angle:hx-cx-n4 harmonic 58.913 114.470 # SOURCE4_SOURCE5 28 0.1963 - angle_coeff @angle:n2-cx-n2 harmonic 157.396 50.160 # SOURCE3 1 - angle_coeff @angle:n-cx-oh harmonic 107.552 119.750 # SOURCE3 2 - angle_coeff @angle:n-cx-os harmonic 141.311 65.980 # SOURCE3 1 - angle_coeff @angle:oh-cx-oh harmonic 116.883 107.850 # SOURCE3 1 - angle_coeff @angle:oh-cx-os harmonic 108.501 118.120 # SOURCE3 4 1.3581 - angle_coeff @angle:os-cx-os harmonic 106.734 116.050 # SOURCE4_SOURCE5 15 2.1532 - angle_coeff @angle:c2-cy-cy harmonic 68.568 100.400 # SOURCE2 1 - angle_coeff @angle:c3-cy-c3 harmonic 65.146 111.440 # SOURCE4_SOURCE5 53 1.0307 - angle_coeff @angle:c3-cy-cy harmonic 62.618 118.700 # SOURCE4 293 1.8510 - angle_coeff @angle:c3-cy-h1 harmonic 46.561 111.780 # SOURCE4_SOURCE5 309 0.4521 - angle_coeff @angle:c3-cy-hc harmonic 46.907 110.140 # SOURCE3_SOURCE5 291 0.5598 - angle_coeff @angle:c3-cy-n3 harmonic 82.158 113.650 # SOURCE3_SOURCE5 15 2.3547 - angle_coeff @angle:c3-cy-n harmonic 86.069 104.130 # SOURCE4_SOURCE5 306 0.5952 - angle_coeff @angle:c3-cy-os harmonic 83.640 112.310 # SOURCE4_SOURCE5 40 1.1099 - angle_coeff @angle:c-cy-c3 harmonic 63.261 116.710 # SOURCE4_SOURCE5 332 0.5683 - angle_coeff @angle:cc-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901 - angle_coeff @angle:c-cy-cy harmonic 73.514 85.090 # SOURCE4_SOURCE5 672 0.9017 - angle_coeff @angle:cd-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901 - angle_coeff @angle:ce-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 38 0.5598 - angle_coeff @angle:ce-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 38 0.1933 - angle_coeff @angle:ce-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 34 1.4182 - angle_coeff @angle:c-cy-h1 harmonic 45.784 113.030 # SOURCE4_SOURCE5 167 0.8137 - angle_coeff @angle:c-cy-hc harmonic 46.135 111.320 # SOURCE3_SOURCE5 246 1.1605 - angle_coeff @angle:cl-cy-cy harmonic 69.535 117.010 # SOURCE3_SOURCE5 41 1.1740 - angle_coeff @angle:cl-cy-h1 harmonic 49.261 106.590 # SOURCE3 1 - angle_coeff @angle:cl-cy-hc harmonic 47.632 114.000 # SOURCE2 1 - angle_coeff @angle:c-cy-n harmonic 80.522 117.340 # SOURCE4_SOURCE5 164 1.1278 - angle_coeff @angle:c-cy-os harmonic 82.061 115.000 # SOURCE4_SOURCE5 17 1.7766 - angle_coeff @angle:cv-cy-cy harmonic 73.645 86.710 # SOURCE4_SOURCE5 30 1.1538 - angle_coeff @angle:cv-cy-hc harmonic 46.478 114.420 # SOURCE4_SOURCE5 25 1.1899 - angle_coeff @angle:cx-cy-cy harmonic 68.163 101.230 # SOURCE3 4 - angle_coeff @angle:cx-cy-hc harmonic 45.715 118.300 # SOURCE2 3 5.7799 - angle_coeff @angle:cy-cy-cy harmonic 72.002 88.400 # SOURCE3_SOURCE5 746 1.4921 - angle_coeff @angle:cy-cy-f harmonic 85.702 112.870 # SOURCE4 13 1.6772 - angle_coeff @angle:cy-cy-h1 harmonic 45.598 113.240 # SOURCE3_SOURCE5 501 1.2112 - angle_coeff @angle:cy-cy-h2 harmonic 44.908 116.780 # SOURCE4_SOURCE5 206 0.8496 - angle_coeff @angle:cy-cy-hc harmonic 45.290 114.790 # SOURCE3_SOURCE5 1632 2.3030 - angle_coeff @angle:cy-cy-n3 harmonic 92.778 87.580 # SOURCE3 4 0.6135 - angle_coeff @angle:cy-cy-n harmonic 91.445 90.630 # SOURCE3_SOURCE5 429 2.2980 - angle_coeff @angle:cy-cy-na harmonic 80.160 119.560 # SOURCE4_SOURCE5 26 0.4777 - angle_coeff @angle:cy-cy-oh harmonic 82.786 114.190 # SOURCE3 4 - angle_coeff @angle:cy-cy-os harmonic 83.069 111.770 # SOURCE4 18 2.1334 - angle_coeff @angle:cy-cy-s6 harmonic 60.829 117.220 # SOURCE4_SOURCE5 19 1.2938 - angle_coeff @angle:cy-cy-ss harmonic 60.567 118.400 # SOURCE4_SOURCE5 183 1.7650 - angle_coeff @angle:h1-cy-h1 harmonic 38.688 109.460 # SOURCE3_SOURCE5 73 0.6101 - angle_coeff @angle:h1-cy-n3 harmonic 59.591 113.930 # SOURCE3_SOURCE5 104 0.9602 - angle_coeff @angle:h1-cy-n harmonic 60.615 111.280 # SOURCE4_SOURCE5 377 0.6736 - angle_coeff @angle:h1-cy-oh harmonic 62.604 111.490 # SOURCE3 2 - angle_coeff @angle:h1-cy-os harmonic 62.029 110.130 # SOURCE3_SOURCE5 45 0.8913 - angle_coeff @angle:h1-cy-s6 harmonic 41.611 111.620 # SOURCE4_SOURCE5 16 1.2135 - angle_coeff @angle:h2-cy-n harmonic 59.772 114.500 # SOURCE4_SOURCE5 213 0.6904 - angle_coeff @angle:h2-cy-os harmonic 62.315 109.190 # SOURCE4_SOURCE5 19 0.6835 - angle_coeff @angle:h2-cy-s6 harmonic 41.906 110.010 # SOURCE4_SOURCE5 29 1.6175 - angle_coeff @angle:h2-cy-ss harmonic 41.997 109.770 # SOURCE4_SOURCE5 214 0.7540 - angle_coeff @angle:hc-cy-hc harmonic 38.780 108.980 # SOURCE3_SOURCE5 313 0.5379 - angle_coeff @angle:n-cy-os harmonic 109.575 107.420 # SOURCE4_SOURCE5 24 2.2897 - angle_coeff @angle:n-cy-s6 harmonic 82.361 103.180 # SOURCE4_SOURCE5 18 0.8204 - angle_coeff @angle:n-cy-ss harmonic 81.655 105.130 # SOURCE4_SOURCE5 165 0.4214 - angle_coeff @angle:nh-cz-nh harmonic 112.563 120.140 # SOURCE4_SOURCE5 67 0.3910 - angle_coeff @angle:br-n1-c1 harmonic 52.125 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c1 harmonic 65.921 179.920 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c2 harmonic 61.737 177.730 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c3 harmonic 57.795 177.720 # HF/6-31G*_SOURCE5 6 0.4473 - angle_coeff @angle:c1-n1-ca harmonic 60.455 179.990 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-cl harmonic 62.197 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-f harmonic 73.857 179.960 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-hn harmonic 45.538 179.980 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-i harmonic 49.085 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n1 harmonic 83.205 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n2 harmonic 81.640 171.560 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n3 harmonic 76.060 175.590 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n4 harmonic 74.800 179.690 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-na harmonic 75.122 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-nh harmonic 76.286 176.350 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-o harmonic 77.945 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-oh harmonic 78.300 174.310 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-os harmonic 77.399 176.610 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p2 harmonic 70.987 172.830 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p3 harmonic 71.573 173.510 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p4 harmonic 70.741 173.640 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p5 harmonic 74.438 177.280 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s2 harmonic 61.878 178.110 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s4 harmonic 56.730 169.600 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s harmonic 54.789 179.990 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s6 harmonic 63.372 175.920 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-sh harmonic 57.243 174.250 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ss harmonic 56.948 176.060 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-n1 harmonic 77.250 180.000 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-o harmonic 91.430 116.940 # SOURCE3 2 0.0060 - angle_coeff @angle:c2-n1-s harmonic 66.557 118.000 # SOURCE3 2 0.0121 - angle_coeff @angle:c3-n1-n1 harmonic 72.180 180.000 # HF/6-31G* 1 - angle_coeff @angle:ca-n1-n1 harmonic 76.091 180.000 # HF/6-31G* 1 - angle_coeff @angle:ce-n1-o harmonic 89.183 122.400 # CORR 2 - angle_coeff @angle:ce-n1-s harmonic 66.690 117.340 # CORR 2 - angle_coeff @angle:cf-n1-o harmonic 89.183 122.400 # CORR 2 - angle_coeff @angle:cf-n1-s harmonic 66.690 117.340 # CORR 2 - angle_coeff @angle:cl-n1-n1 harmonic 77.983 179.940 # HF/6-31G* 1 - angle_coeff @angle:f-n1-n1 harmonic 92.867 179.930 # HF/6-31G* 1 - angle_coeff @angle:hn-n1-n1 harmonic 57.688 179.910 # HF/6-31G* 1 - angle_coeff @angle:i-n1-n1 harmonic 61.297 179.940 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n1 harmonic 105.090 179.970 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n2 harmonic 102.546 172.850 # HF/6-31G*_SOURCE5 38 0.7957 - angle_coeff @angle:n1-n1-n3 harmonic 95.850 175.090 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n4 harmonic 94.056 179.910 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-na harmonic 94.541 179.970 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-nh harmonic 96.108 176.000 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-o harmonic 98.200 179.940 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-oh harmonic 98.761 173.770 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-os harmonic 97.594 176.120 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p2 harmonic 88.474 174.710 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p3 harmonic 89.510 174.270 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-s harmonic 68.668 180.000 # SOURCE3 1 - angle_coeff @angle:n1-n1-sh harmonic 71.618 175.070 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-ss harmonic 71.507 175.610 # HF/6-31G* 1 - angle_coeff @angle:o-n1-p2 harmonic 107.306 116.050 # SOURCE3 1 - angle_coeff @angle:p2-n1-s harmonic 83.718 119.930 # SOURCE3 1 - angle_coeff @angle:br-n2-br harmonic 64.457 106.600 # SOURCE3 1 - angle_coeff @angle:br-n2-c2 harmonic 60.247 112.400 # SOURCE3 1 - angle_coeff @angle:br-n2-n2 harmonic 76.071 110.420 # SOURCE3 1 - angle_coeff @angle:br-n2-o harmonic 74.480 114.470 # SOURCE3 1 - angle_coeff @angle:br-n2-p2 harmonic 82.651 111.030 # SOURCE3 1 - angle_coeff @angle:br-n2-s harmonic 63.537 115.780 # SOURCE3 1 - angle_coeff @angle:c1-n2-c1 harmonic 77.425 121.100 # SOURCE3 1 - angle_coeff @angle:c1-n2-c3 harmonic 60.897 151.880 # SOURCE3 4 15.8282 - angle_coeff @angle:c1-n2-cl harmonic 68.804 118.800 # SOURCE2 1 - angle_coeff @angle:c1-n2-hn harmonic 52.343 126.500 # SOURCE2 3 7.6267 - angle_coeff @angle:c1-n2-n2 harmonic 97.203 113.400 # SOURCE3 1 - angle_coeff @angle:c1-n2-o harmonic 99.262 113.590 # SOURCE3 1 - angle_coeff @angle:c1-n2-p2 harmonic 88.534 119.570 # SOURCE3 1 - angle_coeff @angle:c1-n2-s harmonic 71.943 117.670 # SOURCE3 1 - angle_coeff @angle:c2-n2-c2 harmonic 73.202 118.180 # SOURCE3 1 - angle_coeff @angle:c2-n2-c3 harmonic 68.517 115.300 # SOURCE3 8 4.2940 - angle_coeff @angle:c2-n2-ca harmonic 72.054 119.940 # SOURCE3 1 - angle_coeff @angle:c2-n2-cl harmonic 70.470 112.640 # SOURCE3 1 - angle_coeff @angle:c2-n2-f harmonic 90.773 108.140 # SOURCE3 1 - angle_coeff @angle:c2-n2-hn harmonic 53.185 110.800 # SOURCE3_SOURCE5 419 0.5563 - angle_coeff @angle:c2-n2-i harmonic 54.902 114.740 # SOURCE3 2 0.0139 - angle_coeff @angle:c2-n2-n1 harmonic 94.708 115.090 # HF/6-31G* 1 - angle_coeff @angle:c2-n2-n2 harmonic 98.476 103.590 # SOURCE3 2 - angle_coeff @angle:c2-n2-n3 harmonic 89.963 118.140 # SOURCE3 1 - angle_coeff @angle:c2-n2-n4 harmonic 78.566 112.220 # SOURCE3 3 0.0406 - angle_coeff @angle:c2-n2-n harmonic 88.873 117.930 # SOURCE4_SOURCE5 32 1.2067 - angle_coeff @angle:c2-n2-na harmonic 88.734 117.580 # SOURCE3 8 1.6671 - angle_coeff @angle:c2-n2-nh harmonic 89.294 117.610 # SOURCE3 6 3.2642 - angle_coeff @angle:c2-n2-no harmonic 86.019 118.020 # SOURCE3_SOURCE5 8 0.7772 - angle_coeff @angle:c2-n2-o harmonic 94.405 116.940 # SOURCE3 1 - angle_coeff @angle:c2-n2-oh harmonic 90.358 111.120 # SOURCE4_SOURCE5 59 1.2303 - angle_coeff @angle:c2-n2-os harmonic 90.019 110.960 # SOURCE4_SOURCE5 46 1.0478 - angle_coeff @angle:c2-n2-p2 harmonic 88.774 116.000 # SOURCE3 1 - angle_coeff @angle:c2-n2-p3 harmonic 80.914 119.300 # SOURCE3 3 2.8489 - angle_coeff @angle:c2-n2-p4 harmonic 82.737 118.770 # SOURCE3 1 - angle_coeff @angle:c2-n2-s4 harmonic 70.138 112.290 # SOURCE3 1 - angle_coeff @angle:c2-n2-s6 harmonic 70.821 116.240 # SOURCE3 1 - angle_coeff @angle:c2-n2-s harmonic 70.719 118.000 # SOURCE3 1 - angle_coeff @angle:c2-n2-sh harmonic 64.926 115.480 # SOURCE3 1 - angle_coeff @angle:c2-n2-ss harmonic 66.888 118.040 # SOURCE3 4 2.2804 - angle_coeff @angle:c3-n2-c3 harmonic 66.122 110.700 # SOURCE3 1 - angle_coeff @angle:c3-n2-ca harmonic 68.205 115.050 # SOURCE4_SOURCE5 12 1.0676 - angle_coeff @angle:c3-n2-ce harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559 - angle_coeff @angle:c3-n2-cf harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559 - angle_coeff @angle:c3-n2-hn harmonic 45.854 118.400 # SOURCE3 1 - angle_coeff @angle:c3-n2-n1 harmonic 86.587 116.100 # SOURCE4_SOURCE5 33 0.4557 - angle_coeff @angle:c3-n2-n2 harmonic 87.844 110.840 # SOURCE3_SOURCE5 20 1.2862 - angle_coeff @angle:c3-n2-nh harmonic 86.138 109.990 # SOURCE3 1 - angle_coeff @angle:c3-n2-o harmonic 88.263 112.400 # SOURCE2 1 - angle_coeff @angle:c3-n2-p2 harmonic 85.879 114.210 # SOURCE3 2 2.2772 - angle_coeff @angle:c3-n2-s6 harmonic 68.328 113.840 # SOURCE3 1 - angle_coeff @angle:c3-n2-s harmonic 67.797 116.720 # SOURCE3 1 - angle_coeff @angle:ca-n2-ca harmonic 73.899 112.200 # SOURCE3 1 - angle_coeff @angle:ca-n2-hn harmonic 50.447 120.000 # SOURCE3 1 - angle_coeff @angle:ca-n2-n2 harmonic 93.256 113.530 # SOURCE3 1 - angle_coeff @angle:ca-n2-o harmonic 93.893 116.000 # SOURCE2 1 - angle_coeff @angle:ca-n2-p2 harmonic 87.640 118.110 # SOURCE3 1 - angle_coeff @angle:ca-n2-s harmonic 69.770 120.110 # SOURCE3 1 - angle_coeff @angle:c-n2-c2 harmonic 68.290 120.970 # SOURCE3 1 - angle_coeff @angle:c-n2-c harmonic 64.555 123.800 # SOURCE3 1 - angle_coeff @angle:c-n2-ca harmonic 67.993 120.500 # SOURCE3 1 - angle_coeff @angle:cc-n2-cl harmonic 69.467 115.790 # CORR 2 - angle_coeff @angle:cc-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238 - angle_coeff @angle:cc-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 23 1.5921 - angle_coeff @angle:cc-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 13 1.7276 - angle_coeff @angle:cd-n2-cl harmonic 69.467 115.790 # CORR 2 - angle_coeff @angle:cd-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238 - angle_coeff @angle:ce-n2-hn harmonic 52.954 111.000 # CORR_SOURCE5 129 0.3980 - angle_coeff @angle:ce-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604 - angle_coeff @angle:ce-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308 - angle_coeff @angle:ce-n2-o harmonic 96.153 112.160 # SOURCE3 1 - angle_coeff @angle:ce-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261 - angle_coeff @angle:ce-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282 - angle_coeff @angle:ce-n2-s harmonic 71.153 116.280 # SOURCE3 1 - angle_coeff @angle:cf-n2-hn harmonic 52.942 111.050 # CORR_SOURCE5 5 0.7460 - angle_coeff @angle:cf-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604 - angle_coeff @angle:cf-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308 - angle_coeff @angle:cf-n2-o harmonic 96.153 112.160 # SOURCE3 1 - angle_coeff @angle:cf-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261 - angle_coeff @angle:cf-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282 - angle_coeff @angle:cf-n2-s harmonic 71.153 116.280 # SOURCE3 1 - angle_coeff @angle:cl-n2-n1 harmonic 90.032 108.700 # SOURCE2 1 - angle_coeff @angle:cl-n2-n2 harmonic 89.183 110.470 # SOURCE3 1 - angle_coeff @angle:cl-n2-o harmonic 87.927 114.030 # SOURCE3 1 - angle_coeff @angle:cl-n2-p2 harmonic 93.146 112.980 # SOURCE3 1 - angle_coeff @angle:cl-n2-s harmonic 72.639 115.770 # SOURCE3 1 - angle_coeff @angle:cx-n2-n2 harmonic 113.932 64.920 # SOURCE3 2 - angle_coeff @angle:f-n2-n2 harmonic 110.866 114.600 # SOURCE2 1 - angle_coeff @angle:f-n2-o harmonic 114.530 110.100 # SOURCE2 1 - angle_coeff @angle:f-n2-p2 harmonic 113.300 107.100 # SOURCE3 1 - angle_coeff @angle:f-n2-s harmonic 88.996 110.730 # SOURCE3 1 - angle_coeff @angle:hn-n2-hn harmonic 38.294 120.000 # SOURCE3 1 - angle_coeff @angle:hn-n2-n1 harmonic 67.682 114.100 # SOURCE2 1 - angle_coeff @angle:hn-n2-n2 harmonic 69.032 105.010 # SOURCE3 19 1.5183 - angle_coeff @angle:hn-n2-ne harmonic 67.706 108.560 # SOURCE3 29 5.5708 - angle_coeff @angle:hn-n2-nf harmonic 67.706 108.560 # SOURCE3 29 - angle_coeff @angle:hn-n2-o harmonic 70.317 107.370 # SOURCE3 1 - angle_coeff @angle:hn-n2-p2 harmonic 59.815 112.090 # SOURCE3 18 4.0663 - angle_coeff @angle:hn-n2-p4 harmonic 55.602 111.330 # SOURCE3 1 - angle_coeff @angle:hn-n2-p5 harmonic 57.476 122.340 # SOURCE3 1 - angle_coeff @angle:hn-n2-pe harmonic 62.556 111.410 # SOURCE3 20 4.9895 - angle_coeff @angle:hn-n2-pf harmonic 62.556 111.410 # SOURCE3 20 - angle_coeff @angle:hn-n2-s2 harmonic 47.686 115.800 # SOURCE2 1 - angle_coeff @angle:hn-n2-s4 harmonic 46.643 111.210 # SOURCE3 1 - angle_coeff @angle:hn-n2-s harmonic 49.437 108.170 # SOURCE3 1 - angle_coeff @angle:hn-n2-s6 harmonic 48.367 111.170 # SOURCE3_SOURCE5 7 0.7012 - angle_coeff @angle:i-n2-n2 harmonic 69.513 111.790 # SOURCE3 1 - angle_coeff @angle:i-n2-o harmonic 67.472 116.820 # SOURCE3 1 - angle_coeff @angle:i-n2-p2 harmonic 77.614 113.260 # SOURCE3 1 - angle_coeff @angle:i-n2-s harmonic 59.644 116.850 # SOURCE3 1 - angle_coeff @angle:n1-n2-n1 harmonic 122.832 112.000 # HF/6-31G* 1 - angle_coeff @angle:n2-n2-n1 harmonic 95.438 180.000 # dac_for_azides 0 - angle_coeff @angle:n2-n2-n2 harmonic 120.662 109.490 # SOURCE3 2 - angle_coeff @angle:n2-n2-n3 harmonic 117.964 108.880 # SOURCE3 1 - angle_coeff @angle:n2-n2-n4 harmonic 101.207 106.450 # SOURCE3 1 - angle_coeff @angle:n2-n2-na harmonic 114.285 112.230 # SOURCE3 1 - angle_coeff @angle:n2-n2-nh harmonic 115.311 111.700 # SOURCE3 5 0.3475 - angle_coeff @angle:n2-n2-no harmonic 114.147 105.970 # SOURCE3 1 - angle_coeff @angle:n2-n2-o harmonic 122.449 110.430 # SOURCE3 1 - angle_coeff @angle:n2-n2-oh harmonic 113.470 111.510 # SOURCE3 1 - angle_coeff @angle:n2-n2-os harmonic 114.570 108.380 # SOURCE3 1 - angle_coeff @angle:n2-n2-p2 harmonic 114.892 109.150 # SOURCE3 1 - angle_coeff @angle:n2-n2-p3 harmonic 104.216 113.050 # SOURCE3 1 - angle_coeff @angle:n2-n2-p4 harmonic 103.768 118.770 # SOURCE3 1 - angle_coeff @angle:n2-n2-p5 harmonic 114.546 110.460 # SOURCE3 1 - angle_coeff @angle:n2-n2-s4 harmonic 90.072 107.300 # SOURCE3 1 - angle_coeff @angle:n2-n2-s6 harmonic 90.924 111.250 # SOURCE3 1 - angle_coeff @angle:n2-n2-s harmonic 89.630 115.910 # SOURCE3 1 - angle_coeff @angle:n2-n2-sh harmonic 83.010 111.100 # SOURCE3 1 - angle_coeff @angle:n2-n2-ss harmonic 86.115 112.140 # SOURCE3 1 - angle_coeff @angle:n3-n2-n3 harmonic 112.191 115.070 # SOURCE3 1 - angle_coeff @angle:n3-n2-o harmonic 117.213 114.000 # SOURCE2 1 - angle_coeff @angle:n3-n2-p2 harmonic 110.501 115.340 # SOURCE3 1 - angle_coeff @angle:n3-n2-s harmonic 87.944 117.130 # SOURCE3 1 - angle_coeff @angle:n4-n2-n4 harmonic 92.222 106.700 # SOURCE3 1 - angle_coeff @angle:n4-n2-o harmonic 99.103 112.200 # SOURCE3 1 - angle_coeff @angle:n4-n2-p2 harmonic 101.387 113.070 # SOURCE3 1 - angle_coeff @angle:n4-n2-s harmonic 78.497 118.500 # SOURCE3 1 - angle_coeff @angle:na-n2-na harmonic 113.061 107.000 # SOURCE3 1 - angle_coeff @angle:na-n2-o harmonic 115.589 113.090 # SOURCE3 1 - angle_coeff @angle:na-n2-p2 harmonic 107.835 119.160 # SOURCE3 1 - angle_coeff @angle:na-n2-s harmonic 86.691 118.260 # SOURCE3 1 - angle_coeff @angle:ne-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157 - angle_coeff @angle:ne-n2-o harmonic 122.270 110.310 # SOURCE3 1 - angle_coeff @angle:ne-n2-s harmonic 89.426 116.220 # SOURCE3 1 - angle_coeff @angle:nf-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157 - angle_coeff @angle:nf-n2-o harmonic 122.270 110.310 # SOURCE3 1 - angle_coeff @angle:nf-n2-s harmonic 89.426 116.220 # SOURCE3 1 - angle_coeff @angle:nh-n2-nh harmonic 107.426 121.200 # SOURCE3 1 - angle_coeff @angle:nh-n2-o harmonic 116.027 113.850 # SOURCE4_SOURCE5 33 1.0590 - angle_coeff @angle:nh-n2-p2 harmonic 108.341 118.830 # SOURCE3 2 0.1024 - angle_coeff @angle:nh-n2-s harmonic 87.530 116.900 # SOURCE3 2 0.2276 - angle_coeff @angle:n-n2-n2 harmonic 116.779 108.160 # SOURCE4_SOURCE5 18 0.3340 - angle_coeff @angle:n-n2-o harmonic 114.959 115.110 # SOURCE4_SOURCE5 85 0.2779 - angle_coeff @angle:no-n2-no harmonic 109.483 103.700 # SOURCE3 1 - angle_coeff @angle:no-n2-o harmonic 118.569 100.760 # SOURCE3 1 - angle_coeff @angle:no-n2-p2 harmonic 109.507 111.950 # SOURCE3 1 - angle_coeff @angle:n-n2-p2 harmonic 108.858 117.300 # SOURCE3 1 - angle_coeff @angle:n-n2-s harmonic 87.790 115.740 # SOURCE3 1 - angle_coeff @angle:oh-n2-oh harmonic 114.003 101.700 # SOURCE3 1 - angle_coeff @angle:oh-n2-p2 harmonic 109.132 115.110 # SOURCE3 1 - angle_coeff @angle:oh-n2-s harmonic 86.961 116.080 # SOURCE3 1 - angle_coeff @angle:o-n2-o harmonic 122.337 115.370 # SOURCE3 1 - angle_coeff @angle:o-n2-oh harmonic 114.777 112.150 # SOURCE2 2 1.4500 - angle_coeff @angle:o-n2-os harmonic 115.139 110.350 # SOURCE3 2 0.0042 - angle_coeff @angle:o-n2-p2 harmonic 112.237 116.080 # SOURCE3 1 - angle_coeff @angle:o-n2-p3 harmonic 104.358 113.430 # SOURCE3 1 - angle_coeff @angle:o-n2-p4 harmonic 107.967 110.610 # SOURCE3 1 - angle_coeff @angle:o-n2-p5 harmonic 116.129 109.110 # SOURCE3 1 - angle_coeff @angle:o-n2-pe harmonic 107.813 134.560 # SOURCE3 1 - angle_coeff @angle:o-n2-pf harmonic 107.813 134.560 # SOURCE3 1 - angle_coeff @angle:o-n2-s4 harmonic 90.054 108.910 # SOURCE3 1 - angle_coeff @angle:o-n2-s6 harmonic 91.703 111.340 # SOURCE3 1 - angle_coeff @angle:o-n2-s harmonic 89.978 117.180 # SOURCE3 1 - angle_coeff @angle:o-n2-sh harmonic 81.901 114.980 # SOURCE3 1 - angle_coeff @angle:os-n2-os harmonic 108.669 110.290 # SOURCE3 1 - angle_coeff @angle:os-n2-p2 harmonic 111.268 110.200 # SOURCE3 1 - angle_coeff @angle:o-n2-ss harmonic 85.259 115.770 # SOURCE3_SOURCE5 7 0.2342 - angle_coeff @angle:os-n2-s harmonic 88.194 112.230 # SOURCE3 1 - angle_coeff @angle:p2-n2-p2 harmonic 113.183 116.800 # SOURCE3 1 - angle_coeff @angle:p2-n2-p3 harmonic 103.997 124.480 # SOURCE3 1 - angle_coeff @angle:p2-n2-p4 harmonic 103.837 128.370 # SOURCE3 1 - angle_coeff @angle:p2-n2-p5 harmonic 110.289 123.470 # SOURCE3 1 - angle_coeff @angle:p2-n2-s4 harmonic 89.884 112.100 # SOURCE3 1 - angle_coeff @angle:p2-n2-s6 harmonic 90.002 115.700 # SOURCE3 1 - angle_coeff @angle:p2-n2-s harmonic 89.517 117.840 # SOURCE3 1 - angle_coeff @angle:p2-n2-sh harmonic 83.828 118.450 # SOURCE3 1 - angle_coeff @angle:p2-n2-ss harmonic 85.455 120.430 # SOURCE3 1 - angle_coeff @angle:p3-n2-p3 harmonic 101.430 120.400 # SOURCE3 1 - angle_coeff @angle:p3-n2-s harmonic 83.445 120.860 # SOURCE3 1 - angle_coeff @angle:p4-n2-s harmonic 81.102 131.840 # SOURCE3 1 - angle_coeff @angle:p5-n2-p5 harmonic 111.803 120.600 # SOURCE3 1 - angle_coeff @angle:p5-n2-s harmonic 88.930 119.890 # SOURCE3 1 - angle_coeff @angle:pe-n2-s harmonic 92.311 115.730 # SOURCE3 1 - angle_coeff @angle:pf-n2-s harmonic 92.311 115.730 # SOURCE3 1 - angle_coeff @angle:s4-n2-s4 harmonic 67.822 119.180 # SOURCE3 1 - angle_coeff @angle:s4-n2-s6 harmonic 68.983 119.180 # SOURCE3 1 - angle_coeff @angle:s6-n2-s6 harmonic 70.275 119.180 # SOURCE3 1 - angle_coeff @angle:sh-n2-sh harmonic 61.611 123.930 # SOURCE3 1 - angle_coeff @angle:sh-n2-ss harmonic 63.026 123.930 # SOURCE3 1 - angle_coeff @angle:s-n2-s harmonic 70.359 120.880 # SOURCE3 1 - angle_coeff @angle:s-n2-s4 harmonic 71.109 113.000 # SOURCE3 1 - angle_coeff @angle:s-n2-s6 harmonic 70.436 119.610 # SOURCE3 1 - angle_coeff @angle:s-n2-sh harmonic 65.341 122.050 # SOURCE3 1 - angle_coeff @angle:s-n2-ss harmonic 68.418 118.190 # SOURCE3 1 - angle_coeff @angle:ss-n2-ss harmonic 64.662 123.930 # SOURCE3 1 - angle_coeff @angle:br-n3-br harmonic 67.124 107.150 # SOURCE3 1 - angle_coeff @angle:br-n3-c3 harmonic 63.925 106.930 # SOURCE3 2 - angle_coeff @angle:c1-n3-c1 harmonic 68.156 123.340 # SOURCE3 1 - angle_coeff @angle:c1-n3-f harmonic 91.888 104.700 # SOURCE2 1 - angle_coeff @angle:c1-n3-hn harmonic 50.216 114.780 # SOURCE3_SOURCE5 7 0.4776 - angle_coeff @angle:c1-n3-o harmonic 89.192 116.630 # SOURCE3 1 - angle_coeff @angle:c2-n3-c2 harmonic 68.168 124.680 # SOURCE3 1 - angle_coeff @angle:c2-n3-hn harmonic 49.470 119.380 # SOURCE3 1 - angle_coeff @angle:c3-n3-c3 harmonic 65.697 112.350 # SOURCE3_SOURCE5 10425 1.3688 - angle_coeff @angle:c3-n3-cl harmonic 72.005 107.230 # SOURCE3 3 0.3673 - angle_coeff @angle:c3-n3-cx harmonic 64.536 116.000 # SOURCE4_SOURCE5 93 0.9654 - angle_coeff @angle:c3-n3-cy harmonic 63.919 117.550 # SOURCE4_SOURCE5 52 1.6649 - angle_coeff @angle:c3-n3-f harmonic 88.810 103.130 # SOURCE3 2 - angle_coeff @angle:c3-n3-hn harmonic 47.782 109.290 # SOURCE3_SOURCE5 6742 0.6614 - angle_coeff @angle:c3-n3-i harmonic 60.375 108.480 # SOURCE3 2 - angle_coeff @angle:c3-n3-n2 harmonic 83.514 118.750 # SOURCE2 2 2.6500 - angle_coeff @angle:c3-n3-n3 harmonic 83.494 110.800 # SOURCE3_SOURCE5 91 1.4698 - angle_coeff @angle:c3-n3-n4 harmonic 84.250 109.650 # SOURCE3 3 0.1146 - angle_coeff @angle:c3-n3-n harmonic 84.170 111.710 # SOURCE4_SOURCE5 108 1.7154 - angle_coeff @angle:c3-n3-nh harmonic 83.840 111.770 # SOURCE4_SOURCE5 54 1.2232 - angle_coeff @angle:c3-n3-no harmonic 82.437 116.930 # SOURCE3_SOURCE5 25 0.8475 - angle_coeff @angle:c3-n3-o harmonic 86.116 113.310 # SOURCE3 5 8.9081 - angle_coeff @angle:c3-n3-oh harmonic 85.913 106.490 # SOURCE4_SOURCE5 51 1.1723 - angle_coeff @angle:c3-n3-os harmonic 85.469 105.800 # SOURCE4_SOURCE5 28 1.5996 - angle_coeff @angle:c3-n3-p3 harmonic 79.872 119.670 # SOURCE3_SOURCE5 17 1.9089 - angle_coeff @angle:c3-n3-p5 harmonic 81.775 119.860 # SOURCE4_SOURCE5 188 2.0452 - angle_coeff @angle:c3-n3-s4 harmonic 62.997 114.490 # SOURCE3_SOURCE5 8 1.8120 - angle_coeff @angle:c3-n3-s6 harmonic 64.550 116.550 # SOURCE4_SOURCE5 179 1.8765 - angle_coeff @angle:c3-n3-s harmonic 63.268 110.020 # SOURCE3 1 - angle_coeff @angle:c3-n3-sh harmonic 63.898 112.700 # SOURCE3 1 - angle_coeff @angle:c3-n3-ss harmonic 63.312 116.250 # SOURCE3_SOURCE5 14 1.9512 - angle_coeff @angle:c3-n3-sy harmonic 64.295 115.250 # SOURCE4_SOURCE5 250 1.7586 - angle_coeff @angle:cl-n3-cl harmonic 80.378 108.280 # SOURCE3 1 - angle_coeff @angle:cl-n3-hn harmonic 48.266 104.390 # SOURCE3 2 - angle_coeff @angle:cl-n3-n3 harmonic 90.354 107.650 # SOURCE3 1 - angle_coeff @angle:cx-n3-cx harmonic 89.029 60.730 # SOURCE4_SOURCE5 147 0.2518 - angle_coeff @angle:cx-n3-hn harmonic 47.500 109.830 # SOURCE4_SOURCE5 76 0.6684 - angle_coeff @angle:cx-n3-p5 harmonic 81.827 119.410 # SOURCE4_SOURCE5 173 1.2386 - angle_coeff @angle:cx-n3-py harmonic 80.259 121.750 # SOURCE4_SOURCE5 20 1.0295 - angle_coeff @angle:cy-n3-cy harmonic 72.263 91.110 # SOURCE4_SOURCE5 36 0.9119 - angle_coeff @angle:cy-n3-hn harmonic 47.059 110.670 # SOURCE4_SOURCE5 48 0.9592 - angle_coeff @angle:f-n3-f harmonic 115.777 102.220 # SOURCE2 4 0.7562 - angle_coeff @angle:f-n3-hn harmonic 65.935 99.800 # SOURCE2 1 - angle_coeff @angle:hn-n3-hn harmonic 40.828 106.400 # SOURCE3_SOURCE5 2019 0.9777 - angle_coeff @angle:hn-n3-i harmonic 36.749 109.980 # SOURCE3 2 - angle_coeff @angle:hn-n3-n1 harmonic 64.085 110.170 # HF/6-31G* 1 - angle_coeff @angle:hn-n3-n2 harmonic 63.293 115.940 # SOURCE3 1 - angle_coeff @angle:hn-n3-n3 harmonic 61.180 107.680 # SOURCE3_SOURCE5 107 1.7630 - angle_coeff @angle:hn-n3-n4 harmonic 61.852 106.910 # SOURCE3_SOURCE5 18 0.7068 - angle_coeff @angle:hn-n3-n harmonic 62.520 108.120 # SOURCE3_SOURCE5 90 1.1435 - angle_coeff @angle:hn-n3-na harmonic 61.963 107.890 # SOURCE3 1 - angle_coeff @angle:hn-n3-nh harmonic 62.016 108.310 # SOURCE3_SOURCE5 85 1.2609 - angle_coeff @angle:hn-n3-no harmonic 63.767 104.780 # SOURCE3 3 1.1126 - angle_coeff @angle:hn-n3-o harmonic 65.058 113.320 # SOURCE3 3 4.3945 - angle_coeff @angle:hn-n3-oh harmonic 63.840 102.300 # SOURCE3_SOURCE5 14 0.6850 - angle_coeff @angle:hn-n3-os harmonic 62.667 102.750 # SOURCE3_SOURCE5 43 0.6086 - angle_coeff @angle:hn-n3-p2 harmonic 55.368 120.260 # SOURCE3 1 - angle_coeff @angle:hn-n3-p3 harmonic 54.032 116.890 # SOURCE3 9 3.8816 - angle_coeff @angle:hn-n3-p4 harmonic 56.121 113.050 # SOURCE3 2 - angle_coeff @angle:hn-n3-p5 harmonic 56.803 114.320 # SOURCE3_SOURCE5 63 1.6600 - angle_coeff @angle:hn-n3-s4 harmonic 42.895 109.140 # SOURCE3_SOURCE5 13 1.2903 - angle_coeff @angle:hn-n3-s harmonic 41.811 109.470 # SOURCE3 1 - angle_coeff @angle:hn-n3-s6 harmonic 45.126 109.600 # SOURCE4_SOURCE5 234 1.2605 - angle_coeff @angle:hn-n3-sh harmonic 43.414 108.670 # SOURCE3 3 2.5025 - angle_coeff @angle:hn-n3-ss harmonic 43.417 110.830 # SOURCE3_SOURCE5 14 1.1613 - angle_coeff @angle:hn-n3-sy harmonic 44.457 109.500 # SOURCE4_SOURCE5 617 0.8005 - angle_coeff @angle:i-n3-i harmonic 65.458 111.270 # SOURCE3 1 - angle_coeff @angle:n1-n3-n1 harmonic 111.350 113.210 # HF/6-31G* 1 - angle_coeff @angle:n2-n3-n2 harmonic 110.449 118.730 # SOURCE3 1 - angle_coeff @angle:n2-n3-o harmonic 113.356 114.910 # SOURCE3 1 - angle_coeff @angle:n3-n3-n3 harmonic 107.918 105.710 # SOURCE3 3 0.3561 - angle_coeff @angle:n4-n3-n4 harmonic 104.995 113.480 # SOURCE3 1 - angle_coeff @angle:n4-n3-nh harmonic 108.598 107.140 # SOURCE3 1 - angle_coeff @angle:na-n3-na harmonic 106.431 112.000 # SOURCE3 1 - angle_coeff @angle:nh-n3-nh harmonic 109.151 107.150 # SOURCE3 1 - angle_coeff @angle:n-n3-n harmonic 108.332 110.550 # SOURCE3 1 - angle_coeff @angle:no-n3-no harmonic 106.581 115.260 # SOURCE3 1 - angle_coeff @angle:oh-n3-oh harmonic 109.190 107.180 # SOURCE3 1 - angle_coeff @angle:o-n3-o harmonic 109.294 126.140 # SOURCE3 1 - angle_coeff @angle:o-n3-p2 harmonic 106.891 117.020 # SOURCE3 1 - angle_coeff @angle:o-n3-p4 harmonic 105.671 116.650 # SOURCE3 1 - angle_coeff @angle:o-n3-s4 harmonic 80.957 114.090 # SOURCE3 1 - angle_coeff @angle:o-n3-s6 harmonic 84.368 113.800 # SOURCE3 1 - angle_coeff @angle:o-n3-s harmonic 77.548 119.810 # SOURCE3 1 - angle_coeff @angle:os-n3-os harmonic 107.574 106.520 # SOURCE3 1 - angle_coeff @angle:p2-n3-p2 harmonic 103.056 130.130 # SOURCE3 1 - angle_coeff @angle:p3-n3-p3 harmonic 104.144 118.740 # SOURCE3 3 3.3755 - angle_coeff @angle:p4-n3-p4 harmonic 107.254 116.350 # SOURCE3 1 - angle_coeff @angle:p5-n3-p5 harmonic 107.603 119.420 # SOURCE3 1 - angle_coeff @angle:s4-n3-s4 harmonic 62.022 120.020 # SOURCE3 1 - angle_coeff @angle:s4-n3-s6 harmonic 63.190 120.950 # SOURCE3 1 - angle_coeff @angle:s6-n3-s6 harmonic 65.471 118.540 # SOURCE3_SOURCE5 18 1.1456 - angle_coeff @angle:sh-n3-sh harmonic 62.936 118.630 # SOURCE3 1 - angle_coeff @angle:sh-n3-ss harmonic 62.938 119.670 # SOURCE3 1 - angle_coeff @angle:s-n3-s harmonic 58.040 131.360 # SOURCE3 1 - angle_coeff @angle:ss-n3-ss harmonic 63.249 119.570 # SOURCE3 1 - angle_coeff @angle:br-n4-br harmonic 65.719 114.820 # SOURCE3 1 - angle_coeff @angle:br-n4-hn harmonic 41.251 108.440 # SOURCE3 7 0.5630 - angle_coeff @angle:c1-n4-c1 harmonic 67.454 113.870 # SOURCE3 1 - angle_coeff @angle:c1-n4-hn harmonic 48.997 110.190 # SOURCE3 7 1.0847 - angle_coeff @angle:c2-n4-c2 harmonic 63.556 112.580 # SOURCE3 1 - angle_coeff @angle:c2-n4-c3 harmonic 64.050 110.960 # SOURCE4 13 2.4632 - angle_coeff @angle:c2-n4-hn harmonic 46.094 110.370 # SOURCE3_SOURCE5 39 1.1227 - angle_coeff @angle:c3-n4-c3 harmonic 64.460 109.660 # SOURCE3_SOURCE5 2931 1.1695 - angle_coeff @angle:c3-n4-ca harmonic 64.770 110.530 # SOURCE4_SOURCE5 127 1.4968 - angle_coeff @angle:c3-n4-cc harmonic 64.438 111.040 # SOURCE4_SOURCE5 18 1.4876 - angle_coeff @angle:c3-n4-cl harmonic 71.792 108.040 # SOURCE3 3 - angle_coeff @angle:c3-n4-hn harmonic 46.193 110.110 # SOURCE3 100 1.3136 - angle_coeff @angle:c3-n4-n3 harmonic 83.568 107.700 # SOURCE3_SOURCE5 11 1.5498 - angle_coeff @angle:c3-n4-n4 harmonic 79.845 114.070 # SOURCE3 4 - angle_coeff @angle:c3-n4-n harmonic 82.738 109.740 # SOURCE4_SOURCE5 17 2.0520 - angle_coeff @angle:c3-n4-nh harmonic 81.141 111.730 # SOURCE3 1 - angle_coeff @angle:c3-n4-no harmonic 81.756 109.080 # SOURCE3 1 - angle_coeff @angle:c3-n4-o harmonic 84.145 110.520 # SOURCE3_SOURCE5 7 0.8910 - angle_coeff @angle:c3-n4-oh harmonic 82.047 113.730 # SOURCE3 1 - angle_coeff @angle:c3-n4-os harmonic 83.903 107.420 # SOURCE3 3 3.5920 - angle_coeff @angle:c3-n4-p2 harmonic 74.897 112.520 # SOURCE3 1 - angle_coeff @angle:c3-n4-p3 harmonic 77.458 110.730 # SOURCE3 3 2.1084 - angle_coeff @angle:c3-n4-p5 harmonic 78.172 113.220 # SOURCE3 3 0.4021 - angle_coeff @angle:c3-n4-s4 harmonic 58.766 108.230 # SOURCE3 3 0.4195 - angle_coeff @angle:c3-n4-s6 harmonic 59.297 111.560 # SOURCE3 3 1.8851 - angle_coeff @angle:c3-n4-s harmonic 60.776 113.550 # SOURCE3 1 - angle_coeff @angle:c3-n4-sh harmonic 60.690 115.810 # SOURCE3 1 - angle_coeff @angle:c3-n4-ss harmonic 61.231 113.680 # SOURCE3 3 1.1405 - angle_coeff @angle:ca-n4-ca harmonic 64.228 114.480 # SOURCE3 1 - angle_coeff @angle:ca-n4-hn harmonic 46.901 110.500 # SOURCE3_SOURCE5 23 1.4863 - angle_coeff @angle:c-n4-c harmonic 63.305 108.610 # SOURCE3 1 - angle_coeff @angle:c-n4-hn harmonic 44.970 111.120 # SOURCE3_SOURCE5 17 0.9627 - angle_coeff @angle:cl-n4-cl harmonic 79.101 114.910 # SOURCE3 1 - angle_coeff @angle:cl-n4-hn harmonic 48.065 108.870 # SOURCE3 7 0.7719 - angle_coeff @angle:f-n4-f harmonic 120.491 109.050 # SOURCE3 1 - angle_coeff @angle:f-n4-hn harmonic 67.122 108.390 # SOURCE3 4 - angle_coeff @angle:hn-n4-hn harmonic 40.020 108.300 # SOURCE3_SOURCE5 588 1.8224 - angle_coeff @angle:hn-n4-i harmonic 37.762 108.720 # SOURCE3 7 1.2717 - angle_coeff @angle:hn-n4-n1 harmonic 63.803 109.390 # HF/6-31G* 1 - angle_coeff @angle:hn-n4-n2 harmonic 52.071 109.680 # SOURCE3 19 0.6266 - angle_coeff @angle:hn-n4-n3 harmonic 60.801 110.400 # SOURCE3 11 0.7307 - angle_coeff @angle:hn-n4-n4 harmonic 59.235 108.660 # SOURCE3 18 1.2967 - angle_coeff @angle:hn-n4-n harmonic 61.091 109.080 # SOURCE3 13 1.6047 - angle_coeff @angle:hn-n4-na harmonic 60.973 109.090 # SOURCE3_SOURCE5 31 1.0459 - angle_coeff @angle:hn-n4-nh harmonic 59.568 109.920 # SOURCE3 12 0.7304 - angle_coeff @angle:hn-n4-no harmonic 60.590 104.380 # SOURCE3 2 - angle_coeff @angle:hn-n4-o harmonic 63.200 111.350 # SOURCE3_SOURCE5 11 1.4866 - angle_coeff @angle:hn-n4-oh harmonic 62.612 108.090 # SOURCE3 6 1.6728 - angle_coeff @angle:hn-n4-os harmonic 61.427 109.390 # SOURCE3 10 1.4403 - angle_coeff @angle:hn-n4-p2 harmonic 48.678 110.500 # SOURCE3 25 1.0664 - angle_coeff @angle:hn-n4-p3 harmonic 50.742 109.890 # SOURCE3 10 2.3870 - angle_coeff @angle:hn-n4-p4 harmonic 48.617 111.330 # SOURCE3 3 - angle_coeff @angle:hn-n4-p5 harmonic 52.339 110.000 # SOURCE3 10 1.0282 - angle_coeff @angle:hn-n4-py harmonic 48.319 117.890 # SOURCE3 8 - angle_coeff @angle:hn-n4-s4 harmonic 37.298 110.100 # SOURCE3 6 0.8471 - angle_coeff @angle:hn-n4-s harmonic 41.320 106.890 # SOURCE3 6 1.0775 - angle_coeff @angle:hn-n4-s6 harmonic 38.875 108.940 # SOURCE3 10 0.5715 - angle_coeff @angle:hn-n4-sh harmonic 41.549 108.560 # SOURCE3 6 0.8535 - angle_coeff @angle:hn-n4-ss harmonic 41.406 109.170 # SOURCE3 10 0.8455 - angle_coeff @angle:i-n4-i harmonic 64.315 118.490 # SOURCE3 1 - angle_coeff @angle:n1-n4-n1 harmonic 111.792 110.670 # HF/6-31G* 1 - angle_coeff @angle:n2-n4-n2 harmonic 91.394 108.640 # SOURCE3 1 - angle_coeff @angle:n3-n4-n3 harmonic 106.128 111.070 # SOURCE3 1 - angle_coeff @angle:n4-n4-n4 harmonic 100.290 115.490 # SOURCE3 1 - angle_coeff @angle:na-n4-na harmonic 101.917 119.600 # SOURCE3 1 - angle_coeff @angle:nh-n4-nh harmonic 104.319 109.380 # SOURCE3 1 - angle_coeff @angle:n-n4-n harmonic 102.552 118.620 # SOURCE3 1 - angle_coeff @angle:oh-n4-oh harmonic 109.836 108.190 # SOURCE3 1 - angle_coeff @angle:o-n4-o harmonic 106.848 120.970 # SOURCE3 1 - angle_coeff @angle:os-n4-os harmonic 110.159 104.400 # SOURCE3 1 - angle_coeff @angle:p2-n4-p2 harmonic 94.721 113.910 # SOURCE3 2 - angle_coeff @angle:p3-n4-p3 harmonic 94.786 121.380 # SOURCE3 1 - angle_coeff @angle:p5-n4-p5 harmonic 103.704 107.020 # SOURCE3 1 - angle_coeff @angle:py-n4-py harmonic 123.558 69.790 # SOURCE3 2 - angle_coeff @angle:s4-n4-s4 harmonic 56.264 115.430 # SOURCE3 1 - angle_coeff @angle:s6-n4-s6 harmonic 59.515 109.510 # SOURCE3 1 - angle_coeff @angle:sh-n4-sh harmonic 62.034 112.590 # SOURCE3 1 - angle_coeff @angle:s-n4-s harmonic 58.304 124.550 # SOURCE3 1 - angle_coeff @angle:ss-n4-ss harmonic 62.955 109.200 # SOURCE3 1 - angle_coeff @angle:br-na-br harmonic 61.086 123.000 # SOURCE3 1 - angle_coeff @angle:br-na-c2 harmonic 64.788 100.480 # SOURCE3 2 1.0536 - angle_coeff @angle:br-na-ca harmonic 58.177 124.810 # SOURCE3 1 - angle_coeff @angle:br-na-cc harmonic 58.230 124.620 # SOURCE3 3 0.5348 - angle_coeff @angle:br-na-cd harmonic 58.230 124.620 # SOURCE3 3 - angle_coeff @angle:br-na-nc harmonic 74.547 119.420 # SOURCE3 4 1.6703 - angle_coeff @angle:br-na-nd harmonic 74.550 119.420 # SOURCE3 4 - angle_coeff @angle:br-na-os harmonic 79.164 104.990 # SOURCE3 1 - angle_coeff @angle:br-na-p2 harmonic 78.377 121.010 # SOURCE3 1 - angle_coeff @angle:br-na-pc harmonic 78.871 120.260 # SOURCE3 3 2.1456 - angle_coeff @angle:br-na-pd harmonic 78.871 120.260 # SOURCE3 3 - angle_coeff @angle:br-na-ss harmonic 63.599 112.280 # SOURCE3 1 - angle_coeff @angle:c1-na-c1 harmonic 69.174 117.200 # SOURCE3 1 - angle_coeff @angle:c1-na-c2 harmonic 65.944 125.200 # SOURCE3 1 - angle_coeff @angle:c1-na-ca harmonic 67.645 120.570 # SOURCE3 1 - angle_coeff @angle:c1-na-cc harmonic 67.523 121.350 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-cd harmonic 67.523 121.350 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-nc harmonic 85.715 120.240 # SOURCE3 4 1.6849 - angle_coeff @angle:c1-na-nd harmonic 85.768 120.240 # SOURCE3 4 - angle_coeff @angle:c1-na-os harmonic 87.875 106.960 # SOURCE3 2 - angle_coeff @angle:c1-na-p2 harmonic 79.771 122.250 # SOURCE3 1 - angle_coeff @angle:c1-na-pc harmonic 80.652 121.480 # SOURCE3 3 2.1681 - angle_coeff @angle:c1-na-pd harmonic 80.652 121.480 # SOURCE3 3 - angle_coeff @angle:c1-na-ss harmonic 63.670 118.300 # SOURCE3 1 - angle_coeff @angle:c2-na-c2 harmonic 69.273 110.370 # SOURCE3 6 0.5121 - angle_coeff @angle:c2-na-c3 harmonic 65.723 117.200 # SOURCE3 2 - angle_coeff @angle:c2-na-ca harmonic 65.505 124.970 # SOURCE4_SOURCE5 19 0.9360 - angle_coeff @angle:c2-na-cc harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996 - angle_coeff @angle:c2-na-cd harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996 - angle_coeff @angle:c2-na-cl harmonic 73.039 101.010 # SOURCE3 2 1.5799 - angle_coeff @angle:c2-na-f harmonic 90.731 103.110 # SOURCE3 1 - angle_coeff @angle:c2-na-hn harmonic 47.660 119.280 # SOURCE3 14 6.6027 - angle_coeff @angle:c2-na-i harmonic 62.480 106.740 # SOURCE3 1 - angle_coeff @angle:c2-na-n1 harmonic 83.043 124.810 # HF/6-31G* 1 - angle_coeff @angle:c2-na-n2 harmonic 82.486 125.000 # SOURCE3 1 - angle_coeff @angle:c2-na-n3 harmonic 81.036 124.800 # SOURCE3 1 - angle_coeff @angle:c2-na-n4 harmonic 81.740 121.320 # SOURCE3 1 - angle_coeff @angle:c2-na-n harmonic 81.447 124.700 # SOURCE3 1 - angle_coeff @angle:c2-na-na harmonic 81.658 124.600 # SOURCE3 1 - angle_coeff @angle:c2-na-nc harmonic 84.246 120.800 # CORR_SOURCE5 5 1.0225 - angle_coeff @angle:c2-na-nd harmonic 84.294 120.800 # CORR_SOURCE5 5 1.0225 - angle_coeff @angle:c2-na-nh harmonic 81.563 124.980 # SOURCE3 1 - angle_coeff @angle:c2-na-no harmonic 80.798 124.200 # SOURCE3 1 - angle_coeff @angle:c2-na-o harmonic 85.559 125.900 # SOURCE3 1 - angle_coeff @angle:c2-na-oh harmonic 82.136 123.900 # SOURCE3 1 - angle_coeff @angle:c2-na-os harmonic 85.429 110.330 # SOURCE3 4 3.2172 - angle_coeff @angle:c2-na-p2 harmonic 79.329 122.140 # SOURCE3 1 - angle_coeff @angle:c2-na-p3 harmonic 77.626 126.100 # SOURCE3 1 - angle_coeff @angle:c2-na-p4 harmonic 84.849 125.000 # SOURCE3 1 - angle_coeff @angle:c2-na-p5 harmonic 79.565 125.100 # SOURCE3 1 - angle_coeff @angle:c2-na-pc harmonic 80.116 121.560 # SOURCE3 3 1.6252 - angle_coeff @angle:c2-na-pd harmonic 80.116 121.560 # SOURCE3 3 - angle_coeff @angle:c2-na-s4 harmonic 59.943 124.900 # SOURCE3 1 - angle_coeff @angle:c2-na-s6 harmonic 61.964 124.400 # SOURCE3 1 - angle_coeff @angle:c2-na-s harmonic 60.479 125.800 # SOURCE3 1 - angle_coeff @angle:c2-na-sh harmonic 61.837 125.100 # SOURCE3 1 - angle_coeff @angle:c2-na-ss harmonic 64.023 115.530 # SOURCE3 5 1.4036 - angle_coeff @angle:c3-na-c3 harmonic 62.214 125.590 # SOURCE3 1 - angle_coeff @angle:c3-na-ca harmonic 64.155 124.360 # SOURCE3 5 4.2557 - angle_coeff @angle:c3-na-cc harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293 - angle_coeff @angle:c3-na-cd harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293 - angle_coeff @angle:c3-na-cp harmonic 65.414 119.620 # SOURCE4_SOURCE5 17 0.4924 - angle_coeff @angle:c3-na-n2 harmonic 82.460 119.240 # SOURCE4_SOURCE5 15 0.8410 - angle_coeff @angle:c3-na-n harmonic 83.711 112.880 # SOURCE4_SOURCE5 34 0.6363 - angle_coeff @angle:c3-na-nc harmonic 82.430 120.180 # SOURCE3_SOURCE5 266 0.9487 - angle_coeff @angle:c3-na-nd harmonic 82.472 120.180 # SOURCE3_SOURCE5 266 0.9487 - angle_coeff @angle:c3-na-os harmonic 86.002 104.390 # SOURCE3 3 1.2017 - angle_coeff @angle:c3-na-p2 harmonic 78.161 123.120 # SOURCE3 1 - angle_coeff @angle:c3-na-pc harmonic 79.034 122.110 # SOURCE3 3 2.8504 - angle_coeff @angle:c3-na-pd harmonic 79.034 122.110 # SOURCE3 3 - angle_coeff @angle:c3-na-sh harmonic 65.096 110.280 # SOURCE3 1 - angle_coeff @angle:c3-na-ss harmonic 64.618 110.870 # SOURCE3 3 0.8260 - angle_coeff @angle:ca-na-ca harmonic 67.261 120.050 # SOURCE4_SOURCE5 899 1.7177 - angle_coeff @angle:ca-na-cc harmonic 69.377 113.150 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cd harmonic 69.377 113.150 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cl harmonic 65.846 124.790 # SOURCE3 1 - angle_coeff @angle:ca-na-cp harmonic 67.035 120.860 # SOURCE4_SOURCE5 58 1.3836 - angle_coeff @angle:ca-na-cx harmonic 64.141 124.590 # SOURCE4_SOURCE5 51 1.7589 - angle_coeff @angle:ca-na-f harmonic 85.915 116.400 # SOURCE3 1 - angle_coeff @angle:ca-na-hn harmonic 46.979 125.540 # SOURCE4_SOURCE5 1396 1.1217 - angle_coeff @angle:ca-na-i harmonic 58.530 121.620 # SOURCE3 1 - angle_coeff @angle:ca-na-n2 harmonic 85.072 119.070 # SOURCE4_SOURCE5 19 2.0667 - angle_coeff @angle:ca-na-n4 harmonic 82.602 120.190 # SOURCE3 1 - angle_coeff @angle:ca-na-n harmonic 82.849 122.000 # SOURCE3 1 - angle_coeff @angle:ca-na-na harmonic 82.443 123.760 # SOURCE3 1 - angle_coeff @angle:ca-na-nb harmonic 84.426 122.640 # SOURCE4_SOURCE5 30 1.1363 - angle_coeff @angle:ca-na-nc harmonic 85.867 117.850 # SOURCE3 6 3.6536 - angle_coeff @angle:ca-na-nd harmonic 85.918 117.850 # SOURCE3 6 - angle_coeff @angle:ca-na-nh harmonic 82.258 124.410 # SOURCE4_SOURCE5 15 1.3695 - angle_coeff @angle:ca-na-o harmonic 88.288 120.170 # SOURCE4_SOURCE5 161 1.3927 - angle_coeff @angle:ca-na-oh harmonic 83.969 120.050 # SOURCE3_SOURCE5 6 2.2969 - angle_coeff @angle:ca-na-os harmonic 86.259 109.460 # SOURCE3 1 - angle_coeff @angle:ca-na-p2 harmonic 78.367 125.850 # SOURCE3 1 - angle_coeff @angle:ca-na-p3 harmonic 78.367 124.380 # SOURCE3 1 - angle_coeff @angle:ca-na-p4 harmonic 85.239 124.970 # SOURCE3 1 - angle_coeff @angle:ca-na-p5 harmonic 80.389 123.300 # SOURCE3 1 - angle_coeff @angle:ca-na-pc harmonic 80.162 122.130 # SOURCE3 3 2.2393 - angle_coeff @angle:ca-na-pd harmonic 80.162 122.130 # SOURCE3 3 - angle_coeff @angle:ca-na-py harmonic 75.307 140.880 # SOURCE3 2 - angle_coeff @angle:ca-na-s4 harmonic 62.021 117.230 # SOURCE3 1 - angle_coeff @angle:ca-na-s6 harmonic 63.097 120.690 # SOURCE3 1 - angle_coeff @angle:ca-na-s harmonic 60.676 125.640 # SOURCE3 1 - angle_coeff @angle:ca-na-sh harmonic 61.938 125.440 # SOURCE3 1 - angle_coeff @angle:ca-na-ss harmonic 60.549 129.920 # SOURCE4_SOURCE5 17 0.1432 - angle_coeff @angle:cc-na-cc harmonic 70.492 109.900 # SOURCE3 109 1.5547 - angle_coeff @angle:cc-na-cd harmonic 65.316 128.010 # SOURCE3 1 - angle_coeff @angle:cc-na-ce harmonic 64.694 126.610 # SOURCE4_SOURCE5 16 0.5158 - angle_coeff @angle:cc-na-cl harmonic 65.922 124.610 # SOURCE3 3 0.5208 - angle_coeff @angle:cc-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081 - angle_coeff @angle:cc-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247 - angle_coeff @angle:cc-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821 - angle_coeff @angle:cc-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340 - angle_coeff @angle:cc-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151 - angle_coeff @angle:cc-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193 - angle_coeff @angle:cc-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452 - angle_coeff @angle:cc-na-nc harmonic 88.067 112.360 # SOURCE3_SOURCE5 209 2.0210 - angle_coeff @angle:cc-na-nd harmonic 83.137 126.230 # CORR_SOURCE5 157 1.3576 - angle_coeff @angle:cc-na-nh harmonic 82.640 123.590 # SOURCE3_SOURCE5 33 0.7437 - angle_coeff @angle:cc-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273 - angle_coeff @angle:cc-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124 - angle_coeff @angle:cc-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570 - angle_coeff @angle:cc-na-os harmonic 83.586 116.860 # CORR 48 - angle_coeff @angle:cc-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993 - angle_coeff @angle:cc-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998 - angle_coeff @angle:cc-na-p4 harmonic 84.394 127.730 # SOURCE3 7 3.6077 - angle_coeff @angle:cc-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225 - angle_coeff @angle:cc-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589 - angle_coeff @angle:cc-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360 - angle_coeff @angle:cc-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880 - angle_coeff @angle:cc-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424 - angle_coeff @angle:cc-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360 - angle_coeff @angle:cd-na-cd harmonic 70.492 109.900 # SOURCE3 109 1.5547 - angle_coeff @angle:cd-na-cl harmonic 65.922 124.610 # SOURCE3 3 - angle_coeff @angle:cd-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081 - angle_coeff @angle:cd-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247 - angle_coeff @angle:cd-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821 - angle_coeff @angle:cd-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340 - angle_coeff @angle:cd-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151 - angle_coeff @angle:cd-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193 - angle_coeff @angle:cd-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452 - angle_coeff @angle:cd-na-nc harmonic 83.088 126.230 # CORR_SOURCE5 157 1.3576 - angle_coeff @angle:cd-na-nd harmonic 88.120 112.360 # SOURCE3_SOURCE5 209 2.0210 - angle_coeff @angle:cd-na-nh harmonic 82.624 123.640 # SOURCE3_SOURCE5 34 0.8283 - angle_coeff @angle:cd-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273 - angle_coeff @angle:cd-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124 - angle_coeff @angle:cd-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570 - angle_coeff @angle:cd-na-os harmonic 83.586 116.860 # CORR 48 - angle_coeff @angle:cd-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993 - angle_coeff @angle:cd-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998 - angle_coeff @angle:cd-na-p4 harmonic 84.394 127.730 # SOURCE3 7 - angle_coeff @angle:cd-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225 - angle_coeff @angle:cd-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589 - angle_coeff @angle:cd-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360 - angle_coeff @angle:cd-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880 - angle_coeff @angle:cd-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424 - angle_coeff @angle:cd-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360 - angle_coeff @angle:cl-na-cl harmonic 73.099 122.800 # SOURCE3 1 - angle_coeff @angle:cl-na-nc harmonic 84.560 119.360 # SOURCE3 4 1.7128 - angle_coeff @angle:cl-na-nd harmonic 84.574 119.360 # SOURCE3 4 - angle_coeff @angle:cl-na-os harmonic 88.543 106.580 # SOURCE3 1 - angle_coeff @angle:cl-na-p2 harmonic 86.459 121.290 # SOURCE3 1 - angle_coeff @angle:cl-na-pc harmonic 87.107 120.510 # SOURCE3 3 2.1985 - angle_coeff @angle:cl-na-pd harmonic 87.107 120.510 # SOURCE3 3 - angle_coeff @angle:cl-na-ss harmonic 70.427 111.910 # SOURCE3 1 - angle_coeff @angle:f-na-f harmonic 106.388 120.200 # SOURCE3 1 - angle_coeff @angle:f-na-nc harmonic 107.856 118.050 # SOURCE3 4 1.7931 - angle_coeff @angle:f-na-nd harmonic 107.917 118.050 # SOURCE3 4 - angle_coeff @angle:f-na-os harmonic 111.494 103.860 # SOURCE3 1 - angle_coeff @angle:f-na-p2 harmonic 101.527 119.950 # SOURCE3 1 - angle_coeff @angle:f-na-pc harmonic 102.647 119.100 # SOURCE3 3 2.3967 - angle_coeff @angle:f-na-pd harmonic 102.647 119.100 # SOURCE3 3 - angle_coeff @angle:f-na-ss harmonic 83.972 108.010 # SOURCE3 1 - angle_coeff @angle:hn-na-hn harmonic 39.315 116.800 # SOURCE3 1 - angle_coeff @angle:hn-na-n harmonic 61.525 111.440 # SOURCE4_SOURCE5 14 1.2883 - angle_coeff @angle:hn-na-nc harmonic 61.377 119.550 # SOURCE3_SOURCE5 196 1.0024 - angle_coeff @angle:hn-na-nd harmonic 61.443 119.550 # SOURCE3_SOURCE5 196 1.0024 - angle_coeff @angle:hn-na-os harmonic 62.765 102.120 # SOURCE3_SOURCE5 20 2.5614 - angle_coeff @angle:hn-na-p2 harmonic 52.077 122.520 # SOURCE3 1 - angle_coeff @angle:hn-na-pc harmonic 52.878 121.480 # SOURCE3 3 2.9355 - angle_coeff @angle:hn-na-pd harmonic 52.878 121.480 # SOURCE3 3 - angle_coeff @angle:hn-na-ss harmonic 42.530 113.950 # SOURCE3 1 - angle_coeff @angle:i-na-i harmonic 63.587 124.200 # SOURCE3 1 - angle_coeff @angle:i-na-nc harmonic 73.745 120.030 # SOURCE3 4 2.0032 - angle_coeff @angle:i-na-nd harmonic 73.742 120.030 # SOURCE3 4 - angle_coeff @angle:i-na-os harmonic 77.062 109.910 # SOURCE3 1 - angle_coeff @angle:i-na-p2 harmonic 78.740 122.280 # SOURCE3 1 - angle_coeff @angle:i-na-pc harmonic 79.219 121.400 # SOURCE3 3 2.4763 - angle_coeff @angle:i-na-pd harmonic 79.219 121.400 # SOURCE3 3 - angle_coeff @angle:i-na-ss harmonic 62.502 118.400 # SOURCE3 1 - angle_coeff @angle:n2-na-n2 harmonic 108.256 116.710 # SOURCE3 1 - angle_coeff @angle:n2-na-nc harmonic 107.238 119.960 # SOURCE3 4 4.5041 - angle_coeff @angle:n2-na-nd harmonic 107.304 119.960 # SOURCE3 4 - angle_coeff @angle:n2-na-os harmonic 107.573 111.530 # SOURCE3 1 - angle_coeff @angle:n2-na-p2 harmonic 98.756 124.880 # SOURCE3 1 - angle_coeff @angle:n2-na-pc harmonic 100.212 123.180 # SOURCE3 3 4.7947 - angle_coeff @angle:n2-na-pd harmonic 100.212 123.180 # SOURCE3 3 - angle_coeff @angle:n2-na-ss harmonic 77.611 124.640 # SOURCE3 1 - angle_coeff @angle:n3-na-n3 harmonic 101.150 124.000 # SOURCE3 1 - angle_coeff @angle:n4-na-n4 harmonic 105.460 111.700 # SOURCE3 1 - angle_coeff @angle:n4-na-nc harmonic 106.051 116.440 # SOURCE3 4 3.6604 - angle_coeff @angle:n4-na-nd harmonic 106.108 116.440 # SOURCE3 4 - angle_coeff @angle:n4-na-os harmonic 109.494 102.970 # SOURCE3 1 - angle_coeff @angle:n4-na-p2 harmonic 98.207 123.560 # SOURCE3 1 - angle_coeff @angle:n4-na-pc harmonic 99.557 121.980 # SOURCE3 3 4.4884 - angle_coeff @angle:n4-na-pd harmonic 99.557 121.980 # SOURCE3 3 - angle_coeff @angle:na-na-na harmonic 102.688 123.600 # SOURCE3 1 - angle_coeff @angle:na-na-nc harmonic 106.027 119.640 # SOURCE3 4 1.6920 - angle_coeff @angle:na-na-nd harmonic 106.088 119.640 # SOURCE3 4 - angle_coeff @angle:na-na-os harmonic 107.416 109.470 # SOURCE3 1 - angle_coeff @angle:na-na-p2 harmonic 99.520 121.720 # SOURCE3 1 - angle_coeff @angle:na-na-pc harmonic 100.604 120.910 # SOURCE3 3 2.3033 - angle_coeff @angle:na-na-pd harmonic 100.604 120.910 # SOURCE3 3 - angle_coeff @angle:na-na-ss harmonic 79.845 116.500 # SOURCE3 1 - angle_coeff @angle:nc-na-nc harmonic 109.391 116.300 # SOURCE3_SOURCE5 57 1.3191 - angle_coeff @angle:nc-na-nd harmonic 106.540 122.760 # SOURCE4_SOURCE5 12 0.1496 - angle_coeff @angle:nc-na-nh harmonic 105.667 120.550 # SOURCE3 8 1.1436 - angle_coeff @angle:nc-na-no harmonic 104.829 119.210 # SOURCE3_SOURCE5 9 1.2751 - angle_coeff @angle:nc-na-o harmonic 110.789 122.790 # SOURCE3 6 1.3154 - angle_coeff @angle:nc-na-oh harmonic 106.562 119.220 # SOURCE3 4 1.7201 - angle_coeff @angle:nc-na-os harmonic 104.244 119.650 # SOURCE3 4 1.5019 - angle_coeff @angle:nc-na-p2 harmonic 100.917 119.990 # SOURCE3 4 3.6009 - angle_coeff @angle:nc-na-p3 harmonic 100.275 120.070 # SOURCE3 4 3.7188 - angle_coeff @angle:nc-na-p4 harmonic 109.789 119.770 # SOURCE3 3 0.3747 - angle_coeff @angle:nc-na-p5 harmonic 102.963 118.950 # SOURCE3 4 3.1194 - angle_coeff @angle:nc-na-pc harmonic 102.284 118.660 # SOURCE3 27 1.5082 - angle_coeff @angle:nc-na-s4 harmonic 77.292 119.200 # SOURCE3 4 2.3841 - angle_coeff @angle:nc-na-s6 harmonic 79.850 119.240 # SOURCE3 4 2.2262 - angle_coeff @angle:nc-na-s harmonic 77.325 122.260 # SOURCE3 4 0.9173 - angle_coeff @angle:nc-na-sh harmonic 79.494 120.500 # SOURCE3 4 1.5016 - angle_coeff @angle:nc-na-ss harmonic 79.073 120.500 # SOURCE3 4 1.5615 - angle_coeff @angle:nd-na-nd harmonic 109.528 116.300 # SOURCE3_SOURCE5 57 1.3191 - angle_coeff @angle:nd-na-nh harmonic 105.728 120.550 # SOURCE3 8 - angle_coeff @angle:nd-na-no harmonic 104.885 119.210 # SOURCE3_SOURCE5 5 1.0113 - angle_coeff @angle:nd-na-o harmonic 110.874 122.790 # SOURCE3 6 - angle_coeff @angle:nd-na-oh harmonic 106.624 119.220 # SOURCE3 4 - angle_coeff @angle:nd-na-os harmonic 104.299 119.650 # SOURCE3 4 - angle_coeff @angle:nd-na-p2 harmonic 100.941 119.990 # SOURCE3 4 - angle_coeff @angle:nd-na-p3 harmonic 100.297 120.070 # SOURCE3 4 - angle_coeff @angle:nd-na-p4 harmonic 109.833 119.770 # SOURCE3 3 - angle_coeff @angle:nd-na-p5 harmonic 102.991 118.950 # SOURCE3 4 - angle_coeff @angle:nd-na-pd harmonic 102.309 118.660 # SOURCE3 27 - angle_coeff @angle:nd-na-s4 harmonic 77.307 119.200 # SOURCE3 4 - angle_coeff @angle:nd-na-s6 harmonic 79.870 119.240 # SOURCE3 4 - angle_coeff @angle:nd-na-s harmonic 77.342 122.260 # SOURCE3 4 - angle_coeff @angle:nd-na-sh harmonic 79.514 120.500 # SOURCE3 4 - angle_coeff @angle:nd-na-ss harmonic 79.092 120.500 # SOURCE3 4 - angle_coeff @angle:nh-na-nh harmonic 102.761 123.600 # SOURCE3 1 - angle_coeff @angle:nh-na-os harmonic 106.530 111.370 # SOURCE3 1 - angle_coeff @angle:nh-na-p2 harmonic 99.889 120.860 # SOURCE3 1 - angle_coeff @angle:nh-na-pc harmonic 100.842 120.380 # SOURCE3 6 1.3513 - angle_coeff @angle:nh-na-pd harmonic 100.842 120.380 # SOURCE3 6 - angle_coeff @angle:nh-na-ss harmonic 81.320 112.350 # SOURCE3 2 5.2951 - angle_coeff @angle:n-na-n harmonic 102.160 123.800 # SOURCE3 1 - angle_coeff @angle:n-na-nc harmonic 105.685 119.850 # SOURCE3 4 1.6156 - angle_coeff @angle:n-na-nd harmonic 105.745 119.850 # SOURCE3 4 - angle_coeff @angle:no-na-no harmonic 100.609 122.800 # SOURCE3 1 - angle_coeff @angle:no-na-os harmonic 107.653 106.550 # SOURCE3 1 - angle_coeff @angle:no-na-pc harmonic 100.336 120.110 # SOURCE3 3 2.0821 - angle_coeff @angle:no-na-pd harmonic 100.336 120.110 # SOURCE3 3 - angle_coeff @angle:n-na-os harmonic 109.608 104.710 # SOURCE3 1 - angle_coeff @angle:no-na-ss harmonic 79.903 114.950 # SOURCE3 1 - angle_coeff @angle:n-na-p2 harmonic 99.572 121.350 # SOURCE3 1 - angle_coeff @angle:n-na-pc harmonic 100.611 120.640 # SOURCE3 3 2.0168 - angle_coeff @angle:n-na-pd harmonic 100.611 120.640 # SOURCE3 3 - angle_coeff @angle:n-na-ss harmonic 79.899 116.100 # SOURCE3 1 - angle_coeff @angle:oh-na-oh harmonic 103.905 122.200 # SOURCE3 1 - angle_coeff @angle:oh-na-p2 harmonic 100.050 120.760 # SOURCE3 1 - angle_coeff @angle:oh-na-pc harmonic 101.133 119.990 # SOURCE3 3 2.1734 - angle_coeff @angle:oh-na-pd harmonic 101.133 119.990 # SOURCE3 3 - angle_coeff @angle:oh-na-ss harmonic 81.173 113.040 # SOURCE3 1 - angle_coeff @angle:o-na-o harmonic 114.875 126.200 # SOURCE3 1 - angle_coeff @angle:o-na-os harmonic 108.116 118.780 # SOURCE3_SOURCE5 6 0.4047 - angle_coeff @angle:o-na-p2 harmonic 100.973 122.800 # SOURCE3 1 - angle_coeff @angle:o-na-pc harmonic 102.067 122.340 # SOURCE3 3 1.2908 - angle_coeff @angle:o-na-pd harmonic 102.067 122.340 # SOURCE3 3 - angle_coeff @angle:os-na-os harmonic 108.379 104.450 # SOURCE3 2 0.0983 - angle_coeff @angle:os-na-p2 harmonic 100.391 117.860 # SOURCE3 1 - angle_coeff @angle:os-na-p3 harmonic 105.930 104.700 # SOURCE3 1 - angle_coeff @angle:os-na-p5 harmonic 104.736 111.410 # SOURCE3 1 - angle_coeff @angle:os-na-pc harmonic 100.242 119.910 # SOURCE3 3 1.9002 - angle_coeff @angle:os-na-pd harmonic 100.242 119.910 # SOURCE3 3 - angle_coeff @angle:os-na-s4 harmonic 81.006 105.880 # SOURCE3 2 - angle_coeff @angle:os-na-s6 harmonic 81.137 112.000 # SOURCE3 2 - angle_coeff @angle:os-na-ss harmonic 81.670 109.640 # SOURCE3 3 4.1395 - angle_coeff @angle:p2-na-p2 harmonic 102.084 120.910 # SOURCE3 1 - angle_coeff @angle:p2-na-p3 harmonic 100.105 124.800 # SOURCE3 1 - angle_coeff @angle:p2-na-p5 harmonic 101.778 123.990 # SOURCE3 1 - angle_coeff @angle:p2-na-pc harmonic 102.658 120.720 # SOURCE3 3 0.2407 - angle_coeff @angle:p2-na-pd harmonic 102.658 120.720 # SOURCE3 3 - angle_coeff @angle:p2-na-s4 harmonic 78.032 122.470 # SOURCE3 1 - angle_coeff @angle:p2-na-s6 harmonic 79.617 122.500 # SOURCE3 1 - angle_coeff @angle:p2-na-s harmonic 78.874 121.850 # SOURCE3 1 - angle_coeff @angle:p2-na-sh harmonic 79.900 121.750 # SOURCE3 1 - angle_coeff @angle:p2-na-ss harmonic 79.600 121.880 # SOURCE3 1 - angle_coeff @angle:p3-na-p3 harmonic 99.027 126.600 # SOURCE3 1 - angle_coeff @angle:p3-na-pc harmonic 101.182 123.320 # SOURCE3 3 4.1781 - angle_coeff @angle:p3-na-pd harmonic 101.182 123.320 # SOURCE3 3 - angle_coeff @angle:p5-na-p5 harmonic 102.554 124.600 # SOURCE3 1 - angle_coeff @angle:p5-na-pc harmonic 102.835 122.690 # SOURCE3 3 3.6738 - angle_coeff @angle:p5-na-pd harmonic 102.835 122.690 # SOURCE3 3 - angle_coeff @angle:p5-na-ss harmonic 81.516 118.520 # SOURCE3 1 - angle_coeff @angle:pc-na-pc harmonic 103.141 120.780 # SOURCE3 27 1.6457 - angle_coeff @angle:pc-na-s4 harmonic 78.694 121.510 # SOURCE3 3 2.7242 - angle_coeff @angle:pc-na-s6 harmonic 80.329 121.550 # SOURCE3 3 2.7065 - angle_coeff @angle:pc-na-s harmonic 79.371 121.470 # SOURCE3 3 1.0668 - angle_coeff @angle:pc-na-sh harmonic 80.524 121.080 # SOURCE3 3 1.8942 - angle_coeff @angle:pc-na-ss harmonic 80.219 121.200 # SOURCE3 3 1.9295 - angle_coeff @angle:pd-na-pd harmonic 103.141 120.780 # SOURCE3 27 - angle_coeff @angle:pd-na-s4 harmonic 78.694 121.510 # SOURCE3 3 - angle_coeff @angle:pd-na-s6 harmonic 80.329 121.550 # SOURCE3 3 - angle_coeff @angle:pd-na-s harmonic 79.371 121.470 # SOURCE3 3 - angle_coeff @angle:pd-na-sh harmonic 80.524 121.080 # SOURCE3 3 - angle_coeff @angle:pd-na-ss harmonic 80.219 121.200 # SOURCE3 3 - angle_coeff @angle:py-na-py harmonic 129.638 78.250 # SOURCE3 1 - angle_coeff @angle:s4-na-s4 harmonic 59.656 124.200 # SOURCE3 1 - angle_coeff @angle:s4-na-s6 harmonic 63.782 112.860 # SOURCE3 1 - angle_coeff @angle:s4-na-ss harmonic 63.885 111.920 # SOURCE3 1 - angle_coeff @angle:s6-na-s6 harmonic 62.342 123.200 # SOURCE3 1 - angle_coeff @angle:s6-na-ss harmonic 63.225 119.100 # SOURCE3 1 - angle_coeff @angle:sh-na-sh harmonic 62.052 124.600 # SOURCE3 1 - angle_coeff @angle:sh-na-ss harmonic 63.339 118.790 # SOURCE3 1 - angle_coeff @angle:s-na-s harmonic 60.168 126.000 # SOURCE3 1 - angle_coeff @angle:s-na-ss harmonic 64.260 112.490 # SOURCE3 1 - angle_coeff @angle:ss-na-ss harmonic 64.658 113.240 # SOURCE3 2 6.6084 - angle_coeff @angle:sy-na-sy harmonic 62.187 123.200 # SOURCE3 1 - angle_coeff @angle:ca-nb-ca harmonic 70.356 117.220 # SOURCE3_SOURCE5 3343 1.0306 - angle_coeff @angle:ca-nb-cp harmonic 70.116 118.050 # SOURCE4_SOURCE5 160 0.7542 - angle_coeff @angle:ca-nb-cq harmonic 70.116 118.050 # SOURCE4_SOURCE5 102 0.7384 - angle_coeff @angle:ca-nb-nb harmonic 87.237 120.050 # SOURCE3_SOURCE5 159 0.6095 - angle_coeff @angle:cp-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 32 0.5601 - angle_coeff @angle:nb-nb-nb harmonic 109.020 121.040 # SOURCE3 1 - angle_coeff @angle:br-n-br harmonic 67.176 116.200 # SOURCE3 1 - angle_coeff @angle:br-n-c harmonic 62.729 121.250 # SOURCE3_SOURCE5 10 1.6266 - angle_coeff @angle:br-n-ca harmonic 63.323 118.190 # SOURCE3 1 - angle_coeff @angle:br-n-cc harmonic 63.525 118.190 # SOURCE3 1 - angle_coeff @angle:br-n-cd harmonic 63.525 118.190 # SOURCE3 1 - angle_coeff @angle:c1-n-c1 harmonic 75.677 102.690 # SOURCE3 1 - angle_coeff @angle:c1-n-ca harmonic 68.108 118.880 # SOURCE3 1 - angle_coeff @angle:c1-n-cc harmonic 68.972 118.880 # SOURCE3 1 - angle_coeff @angle:c1-n-cd harmonic 68.972 118.880 # SOURCE3 1 - angle_coeff @angle:c2-n-c2 harmonic 67.455 116.750 # SOURCE3 1 - angle_coeff @angle:c2-n-c3 harmonic 64.992 120.100 # SOURCE4_SOURCE5 62 2.3796 - angle_coeff @angle:c2-n-ca harmonic 67.208 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-cc harmonic 67.963 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-cd harmonic 67.963 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-hn harmonic 47.988 117.900 # SOURCE4_SOURCE5 115 1.4688 - angle_coeff @angle:c3-n-c3 harmonic 64.880 115.640 # SOURCE4_SOURCE5 1017 2.0256 - angle_coeff @angle:c3-n-ca harmonic 64.801 119.830 # SOURCE4_SOURCE5 448 1.9961 - angle_coeff @angle:c3-n-cc harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176 - angle_coeff @angle:c3-n-cd harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176 - angle_coeff @angle:c3-n-cy harmonic 64.307 117.080 # SOURCE4_SOURCE5 120 1.3701 - angle_coeff @angle:c3-n-hn harmonic 46.147 117.680 # SOURCE3_SOURCE5 1934 1.5065 - angle_coeff @angle:c3-n-n2 harmonic 81.830 121.710 # SOURCE4_SOURCE5 131 1.2251 - angle_coeff @angle:c3-n-n harmonic 82.901 115.390 # SOURCE4_SOURCE5 28 1.0963 - angle_coeff @angle:c3-n-nc harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561 - angle_coeff @angle:c3-n-nd harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561 - angle_coeff @angle:c3-n-oh harmonic 83.734 112.970 # SOURCE4_SOURCE5 82 0.8203 - angle_coeff @angle:c3-n-os harmonic 83.821 112.540 # SOURCE4_SOURCE5 42 1.7642 - angle_coeff @angle:c3-n-sy harmonic 62.308 120.880 # SOURCE4_SOURCE5 13 1.1569 - angle_coeff @angle:ca-n-ca harmonic 66.671 117.370 # SOURCE4_SOURCE5 99 1.5139 - angle_coeff @angle:ca-n-cc harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051 - angle_coeff @angle:ca-n-cd harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051 - angle_coeff @angle:ca-n-cl harmonic 71.199 117.720 # SOURCE3 1 - angle_coeff @angle:ca-n-f harmonic 86.043 114.920 # SOURCE3 1 - angle_coeff @angle:ca-n-hn harmonic 47.989 116.000 # SOURCE4_SOURCE5 1451 1.8612 - angle_coeff @angle:ca-n-i harmonic 59.954 119.300 # SOURCE3 1 - angle_coeff @angle:ca-n-n2 harmonic 83.352 122.020 # SOURCE4_SOURCE5 12 0.9977 - angle_coeff @angle:ca-n-n4 harmonic 80.984 122.980 # SOURCE3 1 - angle_coeff @angle:ca-n-n harmonic 83.301 118.550 # SOURCE4_SOURCE5 46 0.3283 - angle_coeff @angle:ca-n-na harmonic 82.957 119.300 # SOURCE4_SOURCE5 47 0.3131 - angle_coeff @angle:ca-n-nc harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910 - angle_coeff @angle:ca-n-nd harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910 - angle_coeff @angle:ca-n-nh harmonic 84.129 116.450 # SOURCE3 1 - angle_coeff @angle:ca-n-p2 harmonic 83.158 112.320 # SOURCE3 1 - angle_coeff @angle:ca-n-p3 harmonic 77.529 125.110 # SOURCE3 1 - angle_coeff @angle:ca-n-s4 harmonic 62.152 118.400 # SOURCE3 1 - angle_coeff @angle:ca-n-s6 harmonic 63.800 117.320 # SOURCE3 1 - angle_coeff @angle:ca-n-ss harmonic 63.794 116.600 # SOURCE3 1 - angle_coeff @angle:c-n-c1 harmonic 69.561 117.040 # SOURCE3 1 - angle_coeff @angle:c-n-c2 harmonic 66.426 122.150 # SOURCE3 9 5.1016 - angle_coeff @angle:c-n-c3 harmonic 65.252 120.690 # SOURCE3_SOURCE5 4556 2.1510 - angle_coeff @angle:c3-nc-cd harmonic 69.940 109.510 # SOURCE3 9 5.4142 - angle_coeff @angle:c-n-c harmonic 65.616 127.080 # SOURCE4_SOURCE5 1415 2.1363 - angle_coeff @angle:c-n-ca harmonic 65.694 123.710 # SOURCE3 10 3.8159 - angle_coeff @angle:ca-nc-ca harmonic 71.962 109.950 # SOURCE3 1 - angle_coeff @angle:ca-nc-cd harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814 - angle_coeff @angle:ca-nc-n harmonic 92.070 104.690 # CORR 2 - angle_coeff @angle:ca-nc-na harmonic 93.072 102.760 # CORR_SOURCE5 25 0.7558 - angle_coeff @angle:ca-nc-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832 - angle_coeff @angle:ca-nc-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771 - angle_coeff @angle:c-n-cc harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636 - angle_coeff @angle:c-nc-ca harmonic 67.794 120.660 # CORR 2 - angle_coeff @angle:cc-n-cc harmonic 70.783 108.920 # SOURCE3 11 0.3167 - angle_coeff @angle:cc-nc-cc harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439 - angle_coeff @angle:cc-nc-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032 - angle_coeff @angle:c-nc-cd harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318 - angle_coeff @angle:cc-n-cl harmonic 71.592 117.720 # SOURCE3 1 - angle_coeff @angle:cc-nc-na harmonic 92.369 102.970 # SOURCE3 1 - angle_coeff @angle:cc-nc-nd harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614 - angle_coeff @angle:c-n-cd harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636 - angle_coeff @angle:cd-nc-cd harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907 - angle_coeff @angle:cd-nc-n harmonic 88.099 117.190 # CORR 64 - angle_coeff @angle:cd-nc-na harmonic 93.753 103.820 # SOURCE3_SOURCE5 919 1.7445 - angle_coeff @angle:cd-nc-nc harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268 - angle_coeff @angle:cd-nc-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204 - angle_coeff @angle:cd-nc-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804 - angle_coeff @angle:c-n-ce harmonic 63.457 131.380 # SOURCE4_SOURCE5 371 1.5975 - angle_coeff @angle:cc-n-f harmonic 87.015 114.920 # SOURCE3 1 - angle_coeff @angle:cc-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223 - angle_coeff @angle:cc-n-i harmonic 59.973 119.300 # SOURCE3 1 - angle_coeff @angle:c-n-cl harmonic 72.034 116.350 # SOURCE4 11 0.6829 - angle_coeff @angle:cc-n-n2 harmonic 88.496 110.870 # SOURCE3 1 - angle_coeff @angle:cc-n-n harmonic 83.245 121.370 # SOURCE3 1 - angle_coeff @angle:cc-n-na harmonic 84.492 117.570 # SOURCE3 1 - angle_coeff @angle:cc-n-nc harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095 - angle_coeff @angle:cc-n-nh harmonic 84.683 117.520 # SOURCE3 1 - angle_coeff @angle:cc-n-no harmonic 83.522 115.920 # SOURCE3 1 - angle_coeff @angle:cc-n-o harmonic 88.192 120.540 # SOURCE3 1 - angle_coeff @angle:cc-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237 - angle_coeff @angle:cc-n-os harmonic 85.167 115.560 # SOURCE3 1 - angle_coeff @angle:cc-n-p2 harmonic 83.596 112.320 # SOURCE3 1 - angle_coeff @angle:cc-n-p3 harmonic 77.892 125.110 # SOURCE3 1 - angle_coeff @angle:cc-n-p5 harmonic 81.119 121.000 # SOURCE3 1 - angle_coeff @angle:cc-n-s4 harmonic 62.446 118.400 # SOURCE3 1 - angle_coeff @angle:cc-n-s6 harmonic 64.150 117.320 # SOURCE3 1 - angle_coeff @angle:cc-n-s harmonic 62.506 118.290 # SOURCE3 1 - angle_coeff @angle:cc-n-sh harmonic 63.393 119.130 # SOURCE3 1 - angle_coeff @angle:cc-n-ss harmonic 64.137 116.600 # SOURCE3 2 - angle_coeff @angle:c-n-cx harmonic 65.394 122.070 # SOURCE4 11 1.9478 - angle_coeff @angle:c-n-cy harmonic 73.625 94.220 # SOURCE4_SOURCE5 674 1.8186 - angle_coeff @angle:cd-n-cd harmonic 70.783 108.920 # SOURCE3 11 - angle_coeff @angle:cd-n-cl harmonic 71.592 117.720 # SOURCE3 1 - angle_coeff @angle:cd-n-f harmonic 87.015 114.920 # SOURCE3 1 - angle_coeff @angle:cd-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223 - angle_coeff @angle:cd-n-i harmonic 59.973 119.300 # SOURCE3 1 - angle_coeff @angle:cd-n-n2 harmonic 88.496 110.870 # SOURCE3 1 - angle_coeff @angle:cd-n-n harmonic 83.245 121.370 # SOURCE3 1 - angle_coeff @angle:cd-n-na harmonic 84.492 117.570 # SOURCE3 1 - angle_coeff @angle:cd-n-nd harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095 - angle_coeff @angle:cd-n-nh harmonic 84.683 117.520 # SOURCE3 1 - angle_coeff @angle:cd-n-no harmonic 83.522 115.920 # SOURCE3 1 - angle_coeff @angle:cd-n-o harmonic 88.192 120.540 # SOURCE3 1 - angle_coeff @angle:cd-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237 - angle_coeff @angle:cd-n-os harmonic 85.167 115.560 # SOURCE3 1 - angle_coeff @angle:cd-n-p2 harmonic 83.596 112.320 # SOURCE3 1 - angle_coeff @angle:cd-n-p3 harmonic 77.892 125.110 # SOURCE3 1 - angle_coeff @angle:cd-n-p5 harmonic 81.119 121.000 # SOURCE3 1 - angle_coeff @angle:cd-n-s4 harmonic 62.446 118.400 # SOURCE3 1 - angle_coeff @angle:cd-n-s6 harmonic 64.150 117.320 # SOURCE3 1 - angle_coeff @angle:cd-n-s harmonic 62.506 118.290 # SOURCE3 1 - angle_coeff @angle:cd-n-sh harmonic 63.393 119.130 # SOURCE3 1 - angle_coeff @angle:cd-n-ss harmonic 64.137 116.600 # SOURCE3 2 1.8318 - angle_coeff @angle:ce-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477 - angle_coeff @angle:c-n-f harmonic 89.555 108.630 # SOURCE3 3 4.6785 - angle_coeff @angle:cf-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477 - angle_coeff @angle:c-n-hn harmonic 48.691 117.550 # SOURCE3_SOURCE5 5866 1.6058 - angle_coeff @angle:c-n-i harmonic 59.703 120.380 # SOURCE3 5 2.1600 - angle_coeff @angle:cl-n-cl harmonic 81.959 111.690 # SOURCE3 1 - angle_coeff @angle:c-n-n2 harmonic 85.152 119.910 # SOURCE3_SOURCE5 237 1.7782 - angle_coeff @angle:c-n-n3 harmonic 83.740 120.100 # SOURCE3_SOURCE5 90 1.4705 - angle_coeff @angle:c-n-n4 harmonic 85.688 112.320 # SOURCE3 5 1.2622 - angle_coeff @angle:c-n-n harmonic 84.328 118.420 # SOURCE3 10 2.8922 - angle_coeff @angle:c-n-na harmonic 86.815 111.500 # SOURCE3_SOURCE5 60 1.0005 - angle_coeff @angle:na-nc-nd harmonic 116.802 106.240 # SOURCE3_SOURCE5 145 0.6824 - angle_coeff @angle:c-n-nc harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930 - angle_coeff @angle:nc-nc-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962 - angle_coeff @angle:c-n-nd harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930 - angle_coeff @angle:nd-nc-os harmonic 114.084 107.220 # SOURCE3 3 0.4707 - angle_coeff @angle:c-n-nh harmonic 84.310 118.710 # SOURCE4_SOURCE5 52 1.7764 - angle_coeff @angle:c-n-no harmonic 82.773 118.160 # SOURCE3 4 5.4870 - angle_coeff @angle:c-n-o harmonic 89.074 118.360 # SOURCE3_SOURCE5 14 3.9188 - angle_coeff @angle:c-n-oh harmonic 85.324 115.510 # SOURCE3_SOURCE5 128 0.8808 - angle_coeff @angle:c-n-os harmonic 86.126 113.140 # SOURCE3 7 3.0839 - angle_coeff @angle:c-n-p2 harmonic 79.405 124.560 # SOURCE3 8 3.6907 - angle_coeff @angle:c-n-p3 harmonic 78.725 122.540 # SOURCE3 9 4.4802 - angle_coeff @angle:c-n-p4 harmonic 79.728 123.440 # SOURCE3 1 - angle_coeff @angle:c-n-p5 harmonic 78.739 128.500 # SOURCE4 6 0.5353 - angle_coeff @angle:c-n-pc harmonic 79.905 122.230 # SOURCE3 3 2.8787 - angle_coeff @angle:c-n-pd harmonic 79.905 122.230 # SOURCE3 3 - angle_coeff @angle:c-n-s4 harmonic 61.938 120.410 # SOURCE3 4 3.1760 - angle_coeff @angle:c-n-s6 harmonic 62.226 124.760 # SOURCE4_SOURCE5 44 1.7490 - angle_coeff @angle:c-n-s harmonic 60.447 126.550 # SOURCE3 3 4.3365 - angle_coeff @angle:c-n-sh harmonic 63.302 119.540 # SOURCE3 4 1.7681 - angle_coeff @angle:c-n-ss harmonic 62.795 121.710 # SOURCE3_SOURCE5 23 1.8428 - angle_coeff @angle:c-n-sy harmonic 62.308 124.690 # SOURCE4_SOURCE5 124 1.1647 - angle_coeff @angle:cx-n-hn harmonic 46.588 118.500 # SOURCE4_SOURCE5 12 0.6959 - angle_coeff @angle:cx-n-os harmonic 121.869 54.040 # SOURCE3 1 - angle_coeff @angle:cy-n-hn harmonic 45.639 119.110 # SOURCE4_SOURCE5 156 1.4586 - angle_coeff @angle:c3-nd-cc harmonic 69.940 109.510 # SOURCE3 9 - angle_coeff @angle:ca-nd-ca harmonic 71.962 109.950 # SOURCE3 1 - angle_coeff @angle:ca-nd-cc harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814 - angle_coeff @angle:ca-nd-n harmonic 92.070 104.690 # CORR 2 - angle_coeff @angle:ca-nd-na harmonic 93.131 102.760 # CORR_SOURCE5 25 0.7558 - angle_coeff @angle:ca-nd-nc harmonic 92.520 108.340 # SOURCE4_SOURCE5 23 0.2293 - angle_coeff @angle:ca-nd-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832 - angle_coeff @angle:ca-nd-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771 - angle_coeff @angle:c-nd-ca harmonic 67.794 120.660 # CORR 2 - angle_coeff @angle:c-nd-cc harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318 - angle_coeff @angle:cc-nd-cc harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907 - angle_coeff @angle:cc-nd-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032 - angle_coeff @angle:cc-nd-n harmonic 88.099 117.190 # CORR 64 - angle_coeff @angle:cc-nd-na harmonic 93.815 103.820 # SOURCE3_SOURCE5 919 1.7445 - angle_coeff @angle:cc-nd-nd harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268 - angle_coeff @angle:cc-nd-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204 - angle_coeff @angle:cc-nd-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804 - angle_coeff @angle:cd-nd-cd harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439 - angle_coeff @angle:cd-nd-na harmonic 92.426 102.970 # SOURCE3 1 - angle_coeff @angle:cd-nd-nc harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614 - angle_coeff @angle:na-nd-nc harmonic 116.883 106.240 # SOURCE3_SOURCE5 145 0.6824 - angle_coeff @angle:nc-nd-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962 - angle_coeff @angle:nc-nd-os harmonic 114.084 107.220 # SOURCE3 3 - angle_coeff @angle:c1-ne-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352 - angle_coeff @angle:c1-ne-cg harmonic 67.861 140.000 # SOURCE2 1 - angle_coeff @angle:c2-ne-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474 - angle_coeff @angle:c2-ne-ce harmonic 70.313 116.010 # SOURCE3_SOURCE5 34 2.0813 - angle_coeff @angle:c2-ne-cg harmonic 70.178 123.230 # SOURCE4_SOURCE5 39 1.0918 - angle_coeff @angle:c2-ne-n2 harmonic 93.623 113.310 # SOURCE3 1 - angle_coeff @angle:c2-ne-ne harmonic 88.990 110.860 # SOURCE3 7 4.5874 - angle_coeff @angle:c2-ne-p2 harmonic 84.105 134.030 # SOURCE3 1 - angle_coeff @angle:c2-ne-pe harmonic 82.533 120.520 # SOURCE3 8 8.1381 - angle_coeff @angle:c2-ne-px harmonic 83.910 117.750 # SOURCE3 5 0.8581 - angle_coeff @angle:c2-ne-py harmonic 88.230 117.040 # SOURCE3 3 1.4398 - angle_coeff @angle:c2-ne-sx harmonic 62.652 111.980 # SOURCE3 3 0.4090 - angle_coeff @angle:c2-ne-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215 - angle_coeff @angle:ca-ne-cf harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572 - angle_coeff @angle:ca-ne-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133 - angle_coeff @angle:ca-ne-nf harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636 - angle_coeff @angle:ca-ne-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 18 1.7090 - angle_coeff @angle:ca-ne-p2 harmonic 87.186 118.090 # SOURCE3 1 - angle_coeff @angle:ca-ne-s harmonic 68.068 120.110 # SOURCE3 1 - angle_coeff @angle:c-ne-c2 harmonic 69.660 118.530 # CORR 6 - angle_coeff @angle:ce-ne-n2 harmonic 90.497 111.190 # SOURCE3 1 - angle_coeff @angle:ce-ne-o harmonic 91.180 112.160 # SOURCE3 1 - angle_coeff @angle:ce-ne-p2 harmonic 87.896 117.020 # SOURCE3 1 - angle_coeff @angle:ce-ne-s harmonic 69.440 116.280 # SOURCE3 1 - angle_coeff @angle:cg-ne-n1 harmonic 90.226 120.200 # SOURCE2 1 - angle_coeff @angle:cg-ne-n2 harmonic 92.273 113.390 # SOURCE3 1 - angle_coeff @angle:cg-ne-o harmonic 93.028 114.700 # SOURCE2 1 - angle_coeff @angle:cg-ne-p2 harmonic 88.388 119.570 # SOURCE3 1 - angle_coeff @angle:cg-ne-s harmonic 70.232 117.700 # SOURCE3 1 - angle_coeff @angle:c-ne-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 16 1.7300 - angle_coeff @angle:n2-ne-n2 harmonic 121.491 107.220 # SOURCE3 1 - angle_coeff @angle:n2-ne-ne harmonic 112.157 110.720 # SOURCE3 9 6.1488 - angle_coeff @angle:n2-ne-o harmonic 119.624 114.100 # SOURCE3 1 - angle_coeff @angle:n2-ne-p2 harmonic 116.902 109.660 # SOURCE3 1 - angle_coeff @angle:n2-ne-pe harmonic 107.386 112.150 # SOURCE3 7 6.5273 - angle_coeff @angle:n2-ne-px harmonic 106.135 115.970 # SOURCE3 3 1.9854 - angle_coeff @angle:n2-ne-py harmonic 112.046 114.600 # SOURCE3 3 2.9261 - angle_coeff @angle:n2-ne-s harmonic 89.721 115.900 # SOURCE3 1 - angle_coeff @angle:n2-ne-sx harmonic 80.235 107.290 # SOURCE3 1 - angle_coeff @angle:n2-ne-sy harmonic 85.721 111.210 # SOURCE3 1 - angle_coeff @angle:ne-ne-o harmonic 113.544 110.450 # SOURCE3 10 1.8535 - angle_coeff @angle:ne-ne-p2 harmonic 110.510 114.390 # SOURCE3 6 4.0528 - angle_coeff @angle:ne-ne-s harmonic 86.406 115.950 # SOURCE3 6 3.4604 - angle_coeff @angle:o-ne-o harmonic 116.666 124.090 # SOURCE3 2 8.7534 - angle_coeff @angle:o-ne-pe harmonic 99.245 132.320 # SOURCE3 11 23.9559 - angle_coeff @angle:o-ne-px harmonic 109.115 110.620 # SOURCE3 1 - angle_coeff @angle:o-ne-py harmonic 114.678 110.790 # SOURCE3 4 1.6818 - angle_coeff @angle:o-ne-s harmonic 89.941 117.190 # SOURCE3 2 0.0225 - angle_coeff @angle:o-ne-sx harmonic 79.732 108.920 # SOURCE3 1 - angle_coeff @angle:o-ne-sy harmonic 86.078 111.340 # SOURCE3 1 - angle_coeff @angle:p2-ne-pe harmonic 110.473 116.810 # SOURCE3 1 - angle_coeff @angle:p2-ne-px harmonic 105.767 128.350 # SOURCE3 1 - angle_coeff @angle:p2-ne-py harmonic 111.507 123.470 # SOURCE3 1 - angle_coeff @angle:p2-ne-sx harmonic 83.857 112.120 # SOURCE3 1 - angle_coeff @angle:p2-ne-sy harmonic 87.708 115.730 # SOURCE3 1 - angle_coeff @angle:pe-ne-s harmonic 87.031 115.730 # SOURCE3 1 - angle_coeff @angle:px-ne-s harmonic 81.843 131.840 # SOURCE3 1 - angle_coeff @angle:py-ne-s harmonic 90.262 116.180 # SOURCE3 4 3.7135 - angle_coeff @angle:s-ne-s harmonic 70.545 120.870 # SOURCE3 1 - angle_coeff @angle:s-ne-sx harmonic 65.416 112.960 # SOURCE3 1 - angle_coeff @angle:s-ne-sy harmonic 67.679 119.630 # SOURCE3 1 - angle_coeff @angle:c1-nf-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352 - angle_coeff @angle:c1-nf-ch harmonic 67.861 140.000 # SOURCE2 1 - angle_coeff @angle:c2-nf-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474 - angle_coeff @angle:c2-nf-cf harmonic 70.313 116.010 # SOURCE3_SOURCE5 31 2.1630 - angle_coeff @angle:c2-nf-n2 harmonic 93.623 113.310 # SOURCE3 1 - angle_coeff @angle:c2-nf-nf harmonic 88.990 110.860 # SOURCE3 7 - angle_coeff @angle:c2-nf-p2 harmonic 84.105 134.030 # SOURCE3 1 - angle_coeff @angle:c2-nf-pf harmonic 82.533 120.520 # SOURCE3 8 - angle_coeff @angle:c2-nf-px harmonic 83.910 117.750 # SOURCE3 5 - angle_coeff @angle:c2-nf-py harmonic 88.230 117.040 # SOURCE3 3 - angle_coeff @angle:c2-nf-sx harmonic 62.652 111.980 # SOURCE3 3 - angle_coeff @angle:c2-nf-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215 - angle_coeff @angle:ca-nf-ce harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572 - angle_coeff @angle:ca-nf-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133 - angle_coeff @angle:ca-nf-ne harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636 - angle_coeff @angle:ca-nf-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 15 1.8257 - angle_coeff @angle:ca-nf-p2 harmonic 87.186 118.090 # SOURCE3 1 - angle_coeff @angle:ca-nf-s harmonic 68.068 120.110 # SOURCE3 1 - angle_coeff @angle:c-nf-c2 harmonic 69.660 118.530 # CORR 6 - angle_coeff @angle:cf-nf-n2 harmonic 90.497 111.190 # SOURCE3 1 - angle_coeff @angle:cf-nf-o harmonic 91.180 112.160 # SOURCE3 1 - angle_coeff @angle:cf-nf-p2 harmonic 87.896 117.020 # SOURCE3 1 - angle_coeff @angle:cf-nf-s harmonic 69.440 116.280 # SOURCE3 1 - angle_coeff @angle:ch-nf-n1 harmonic 90.226 120.200 # SOURCE2 1 - angle_coeff @angle:ch-nf-n2 harmonic 92.273 113.390 # SOURCE3 1 - angle_coeff @angle:ch-nf-o harmonic 93.028 114.700 # SOURCE2 1 - angle_coeff @angle:ch-nf-p2 harmonic 88.388 119.570 # SOURCE3 1 - angle_coeff @angle:ch-nf-s harmonic 70.232 117.700 # SOURCE3 1 - angle_coeff @angle:f-n-f harmonic 116.092 102.980 # SOURCE3 1 - angle_coeff @angle:n2-nf-n2 harmonic 121.491 107.220 # SOURCE3 1 - angle_coeff @angle:n2-nf-nf harmonic 112.157 110.720 # SOURCE3 9 - angle_coeff @angle:n2-nf-o harmonic 119.624 114.100 # SOURCE3 1 - angle_coeff @angle:n2-nf-p2 harmonic 116.902 109.660 # SOURCE3 1 - angle_coeff @angle:n2-nf-pf harmonic 107.386 112.150 # SOURCE3 7 - angle_coeff @angle:n2-nf-px harmonic 106.135 115.970 # SOURCE3 3 - angle_coeff @angle:n2-nf-py harmonic 112.046 114.600 # SOURCE3 3 - angle_coeff @angle:n2-nf-s harmonic 89.721 115.900 # SOURCE3 1 - angle_coeff @angle:n2-nf-sx harmonic 80.235 107.290 # SOURCE3 1 - angle_coeff @angle:n2-nf-sy harmonic 85.721 111.210 # SOURCE3 1 - angle_coeff @angle:nf-nf-o harmonic 113.544 110.450 # SOURCE3 10 - angle_coeff @angle:nf-nf-p2 harmonic 110.510 114.390 # SOURCE3 6 - angle_coeff @angle:nf-nf-s harmonic 86.406 115.950 # SOURCE3 6 - angle_coeff @angle:o-nf-o harmonic 116.666 124.090 # SOURCE3 2 - angle_coeff @angle:o-nf-pf harmonic 99.245 132.320 # SOURCE3 11 - angle_coeff @angle:o-nf-px harmonic 109.115 110.620 # SOURCE3 1 - angle_coeff @angle:o-nf-py harmonic 114.678 110.790 # SOURCE3 4 - angle_coeff @angle:o-nf-s harmonic 89.941 117.190 # SOURCE3 2 - angle_coeff @angle:o-nf-sx harmonic 79.732 108.920 # SOURCE3 1 - angle_coeff @angle:o-nf-sy harmonic 86.078 111.340 # SOURCE3 1 - angle_coeff @angle:p2-nf-pf harmonic 110.473 116.810 # SOURCE3 1 - angle_coeff @angle:p2-nf-px harmonic 105.767 128.350 # SOURCE3 1 - angle_coeff @angle:p2-nf-py harmonic 111.507 123.470 # SOURCE3 1 - angle_coeff @angle:p2-nf-sx harmonic 83.857 112.120 # SOURCE3 1 - angle_coeff @angle:p2-nf-sy harmonic 87.708 115.730 # SOURCE3 1 - angle_coeff @angle:pf-nf-s harmonic 87.031 115.730 # SOURCE3 1 - angle_coeff @angle:px-nf-s harmonic 81.843 131.840 # SOURCE3 1 - angle_coeff @angle:py-nf-s harmonic 90.262 116.180 # SOURCE3 4 - angle_coeff @angle:s-nf-s harmonic 70.545 120.870 # SOURCE3 1 - angle_coeff @angle:s-nf-sx harmonic 65.416 112.960 # SOURCE3 1 - angle_coeff @angle:s-nf-sy harmonic 67.679 119.630 # SOURCE3 1 - angle_coeff @angle:br-nh-br harmonic 67.679 106.270 # SOURCE3 1 - angle_coeff @angle:br-nh-ca harmonic 63.138 111.880 # SOURCE3 1 - angle_coeff @angle:br-nh-hn harmonic 41.986 101.560 # SOURCE3 1 - angle_coeff @angle:c1-nh-c1 harmonic 70.255 116.980 # SOURCE3 1 - angle_coeff @angle:c1-nh-c2 harmonic 67.255 123.350 # SOURCE4_SOURCE5 17 1.3108 - angle_coeff @angle:c1-nh-ca harmonic 67.561 122.360 # SOURCE3 3 1.2016 - angle_coeff @angle:c1-nh-hn harmonic 49.868 117.400 # SOURCE4_SOURCE5 22 0.6517 - angle_coeff @angle:c2-nh-c2 harmonic 65.835 124.730 # SOURCE4_SOURCE5 107 1.4158 - angle_coeff @angle:c2-nh-c3 harmonic 64.232 123.710 # SOURCE3 8 3.5348 - angle_coeff @angle:c2-nh-ca harmonic 65.131 127.560 # SOURCE4_SOURCE5 258 2.3985 - angle_coeff @angle:c2-nh-cc harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394 - angle_coeff @angle:c2-nh-cd harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394 - angle_coeff @angle:c2-nh-cx harmonic 64.299 124.350 # SOURCE4_SOURCE5 21 1.6877 - angle_coeff @angle:c2-nh-hn harmonic 48.954 115.090 # SOURCE4_SOURCE5 2743 1.5424 - angle_coeff @angle:c2-nh-n2 harmonic 85.013 120.220 # SOURCE4_SOURCE5 101 1.0922 - angle_coeff @angle:c2-nh-n3 harmonic 84.289 116.870 # SOURCE4_SOURCE5 35 1.4173 - angle_coeff @angle:c2-nh-no harmonic 82.173 125.620 # SOURCE4_SOURCE5 19 0.8850 - angle_coeff @angle:c2-nh-oh harmonic 86.014 112.180 # SOURCE4_SOURCE5 38 1.3409 - angle_coeff @angle:c2-nh-os harmonic 85.749 112.950 # SOURCE4_SOURCE5 14 0.4455 - angle_coeff @angle:c2-nh-sy harmonic 63.190 121.130 # SOURCE4_SOURCE5 20 0.5133 - angle_coeff @angle:c3-nh-c3 harmonic 65.106 114.510 # SOURCE4_SOURCE5 1386 2.1206 - angle_coeff @angle:c3-nh-ca harmonic 65.249 119.980 # SOURCE3_SOURCE5 1640 2.1716 - angle_coeff @angle:c3-nh-cc harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802 - angle_coeff @angle:c3-nh-cd harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802 - angle_coeff @angle:c3-nh-cf harmonic 65.126 120.120 # SOURCE4_SOURCE5 52 2.0459 - angle_coeff @angle:c3-nh-cz harmonic 64.716 125.460 # SOURCE4_SOURCE5 25 0.5651 - angle_coeff @angle:c3-nh-hn harmonic 46.421 115.990 # SOURCE3_SOURCE5 1206 1.7716 - angle_coeff @angle:c3-nh-n2 harmonic 85.302 112.350 # SOURCE3 9 4.0058 - angle_coeff @angle:c3-nh-n harmonic 84.428 111.270 # SOURCE4_SOURCE5 20 2.2657 - angle_coeff @angle:c3-nh-na harmonic 84.049 112.390 # SOURCE4_SOURCE5 18 1.3421 - angle_coeff @angle:c3-nh-p2 harmonic 80.321 123.350 # SOURCE3 1 - angle_coeff @angle:c3-nh-sy harmonic 63.547 116.320 # SOURCE4_SOURCE5 31 1.3018 - angle_coeff @angle:ca-nh-ca harmonic 65.187 127.460 # SOURCE3 2 0.0002 - angle_coeff @angle:ca-nh-cc harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126 - angle_coeff @angle:ca-nh-cd harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126 - angle_coeff @angle:ca-nh-cl harmonic 71.441 113.150 # SOURCE3 1 - angle_coeff @angle:ca-nh-cx harmonic 64.495 123.700 # SOURCE4_SOURCE5 80 0.6122 - angle_coeff @angle:ca-nh-f harmonic 89.432 106.090 # SOURCE3 3 1.0660 - angle_coeff @angle:ca-nh-hn harmonic 48.787 116.070 # SOURCE4_SOURCE5 5026 1.3182 - angle_coeff @angle:ca-nh-i harmonic 58.875 117.830 # SOURCE3 1 - angle_coeff @angle:ca-nh-n1 harmonic 86.539 117.130 # HF/6-31G* 1 - angle_coeff @angle:ca-nh-n2 harmonic 84.736 121.130 # SOURCE4_SOURCE5 61 1.2262 - angle_coeff @angle:ca-nh-n3 harmonic 83.982 117.830 # SOURCE3_SOURCE5 31 1.9504 - angle_coeff @angle:ca-nh-n4 harmonic 85.682 108.940 # SOURCE3 5 0.6562 - angle_coeff @angle:ca-nh-n harmonic 85.070 116.030 # SOURCE4_SOURCE5 31 1.0216 - angle_coeff @angle:ca-nh-na harmonic 85.145 115.960 # SOURCE3_SOURCE5 14 0.6985 - angle_coeff @angle:ca-nh-nh harmonic 85.491 114.840 # SOURCE3_SOURCE5 14 1.2270 - angle_coeff @angle:ca-nh-no harmonic 86.330 113.920 # SOURCE3 4 2.9561 - angle_coeff @angle:ca-nh-o harmonic 86.968 121.920 # SOURCE3 2 3.9630 - angle_coeff @angle:ca-nh-oh harmonic 85.751 112.970 # SOURCE3_SOURCE5 7 0.3980 - angle_coeff @angle:ca-nh-os harmonic 86.208 111.850 # SOURCE3_SOURCE5 8 0.6032 - angle_coeff @angle:ca-nh-p2 harmonic 81.008 125.270 # SOURCE3 8 5.1798 - angle_coeff @angle:ca-nh-p3 harmonic 79.062 125.700 # SOURCE3 3 5.7796 - angle_coeff @angle:ca-nh-p4 harmonic 80.454 124.010 # SOURCE3 3 2.5810 - angle_coeff @angle:ca-nh-p5 harmonic 80.367 128.170 # SOURCE3_SOURCE5 9 0.9847 - angle_coeff @angle:ca-nh-s4 harmonic 63.691 115.620 # SOURCE3 3 0.3434 - angle_coeff @angle:ca-nh-s6 harmonic 63.224 122.850 # SOURCE4_SOURCE5 92 2.1278 - angle_coeff @angle:ca-nh-s harmonic 60.896 122.540 # SOURCE3 3 2.7001 - angle_coeff @angle:ca-nh-sh harmonic 63.303 121.410 # SOURCE3 1 - angle_coeff @angle:ca-nh-ss harmonic 63.248 121.500 # SOURCE3 3 2.6255 - angle_coeff @angle:ca-nh-sy harmonic 62.161 125.230 # SOURCE4_SOURCE5 116 1.6241 - angle_coeff @angle:cc-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057 - angle_coeff @angle:cc-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598 - angle_coeff @angle:cc-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 21 1.0306 - angle_coeff @angle:cc-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 60 1.2839 - angle_coeff @angle:cd-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057 - angle_coeff @angle:cd-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598 - angle_coeff @angle:ce-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286 - angle_coeff @angle:ce-nh-o harmonic 84.249 129.430 # CORR 2 - angle_coeff @angle:ce-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 15 1.0862 - angle_coeff @angle:cf-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286 - angle_coeff @angle:cf-nh-o harmonic 84.249 129.430 # CORR 2 - angle_coeff @angle:cl-nh-cl harmonic 81.661 106.600 # SOURCE3 1 - angle_coeff @angle:cl-nh-hn harmonic 48.722 104.140 # SOURCE3 1 - angle_coeff @angle:cx-nh-cx harmonic 89.045 62.010 # SOURCE4_SOURCE5 98 0.5911 - angle_coeff @angle:cx-nh-hn harmonic 46.132 118.880 # SOURCE4_SOURCE5 23 0.1930 - angle_coeff @angle:cz-nh-hn harmonic 49.192 121.150 # SOURCE4_SOURCE5 116 0.7805 - angle_coeff @angle:f-nh-f harmonic 114.444 101.700 # SOURCE3 1 - angle_coeff @angle:f-nh-hn harmonic 64.681 101.230 # SOURCE3 1 - angle_coeff @angle:hn-nh-hn harmonic 39.519 115.120 # SOURCE4_SOURCE5 3024 2.1393 - angle_coeff @angle:hn-nh-i harmonic 37.873 107.570 # SOURCE3 1 - angle_coeff @angle:hn-nh-n1 harmonic 64.440 110.570 # HF/6-31G* 1 - angle_coeff @angle:hn-nh-n2 harmonic 61.856 118.140 # SOURCE4_SOURCE5 220 2.1956 - angle_coeff @angle:hn-nh-n3 harmonic 60.496 113.970 # SOURCE3_SOURCE5 53 1.8422 - angle_coeff @angle:hn-nh-n4 harmonic 61.193 104.400 # SOURCE3 3 0.5056 - angle_coeff @angle:hn-nh-n harmonic 62.655 108.170 # SOURCE4_SOURCE5 39 1.1076 - angle_coeff @angle:hn-nh-na harmonic 62.699 108.240 # SOURCE3_SOURCE5 48 1.3913 - angle_coeff @angle:hn-nh-nh harmonic 61.867 110.860 # SOURCE4_SOURCE5 20 1.2814 - angle_coeff @angle:hn-nh-no harmonic 62.754 109.940 # SOURCE4_SOURCE5 17 0.1843 - angle_coeff @angle:hn-nh-o harmonic 65.877 116.450 # SOURCE3 2 0.6063 - angle_coeff @angle:hn-nh-oh harmonic 62.561 106.490 # SOURCE4_SOURCE5 45 1.2492 - angle_coeff @angle:hn-nh-os harmonic 62.721 106.070 # SOURCE3_SOURCE5 11 1.1257 - angle_coeff @angle:hn-nh-p2 harmonic 55.498 118.180 # SOURCE3 21 3.6927 - angle_coeff @angle:hn-nh-p3 harmonic 54.152 116.190 # SOURCE3 3 3.0539 - angle_coeff @angle:hn-nh-p4 harmonic 55.870 112.600 # SOURCE3 3 0.8237 - angle_coeff @angle:hn-nh-p5 harmonic 56.530 115.090 # SOURCE3_SOURCE5 12 1.4234 - angle_coeff @angle:hn-nh-s4 harmonic 43.338 107.480 # SOURCE3 3 1.3960 - angle_coeff @angle:hn-nh-s harmonic 41.075 114.370 # SOURCE3 1 - angle_coeff @angle:hn-nh-s6 harmonic 44.306 109.920 # SOURCE4_SOURCE5 70 0.7219 - angle_coeff @angle:hn-nh-sh harmonic 43.546 112.250 # SOURCE3 1 - angle_coeff @angle:hn-nh-ss harmonic 43.161 114.100 # SOURCE3_SOURCE5 9 0.8638 - angle_coeff @angle:hn-nh-sy harmonic 43.636 110.910 # SOURCE4_SOURCE5 174 1.2855 - angle_coeff @angle:i-nh-i harmonic 65.204 115.820 # SOURCE3 1 - angle_coeff @angle:n1-nh-n1 harmonic 115.547 106.710 # HF/6-31G* 1 - angle_coeff @angle:n2-nh-n2 harmonic 109.104 117.500 # SOURCE3 2 1.1907 - angle_coeff @angle:n2-nh-n3 harmonic 105.802 119.060 # SOURCE3_SOURCE5 5 1.1057 - angle_coeff @angle:n2-nh-o harmonic 108.688 126.060 # SOURCE3 1 - angle_coeff @angle:n3-nh-n3 harmonic 107.251 110.980 # SOURCE3 1 - angle_coeff @angle:n4-nh-n4 harmonic 104.809 108.360 # SOURCE3 1 - angle_coeff @angle:na-nh-na harmonic 107.947 112.010 # SOURCE3 1 - angle_coeff @angle:hn-n-hn harmonic 39.011 117.950 # SOURCE3_SOURCE5 619 1.1004 - angle_coeff @angle:nh-nh-nh harmonic 107.672 112.230 # SOURCE3 1 - angle_coeff @angle:hn-n-i harmonic 37.457 117.240 # SOURCE3 2 0.4435 - angle_coeff @angle:hn-n-n2 harmonic 61.294 119.080 # SOURCE3_SOURCE5 133 1.1985 - angle_coeff @angle:hn-n-n3 harmonic 60.078 117.240 # SOURCE4_SOURCE5 85 1.3614 - angle_coeff @angle:hn-n-n4 harmonic 60.201 112.680 # SOURCE3 3 1.9746 - angle_coeff @angle:hn-n-n harmonic 61.137 113.200 # SOURCE3_SOURCE5 44 1.5099 - angle_coeff @angle:hn-n-na harmonic 60.720 114.350 # SOURCE3_SOURCE5 14 1.6595 - angle_coeff @angle:hn-n-nc harmonic 62.278 115.420 # SOURCE4_SOURCE5 34 0.6814 - angle_coeff @angle:hn-n-nh harmonic 61.240 113.210 # SOURCE4_SOURCE5 34 1.4195 - angle_coeff @angle:hn-n-no harmonic 59.968 110.110 # SOURCE3 1 - angle_coeff @angle:hn-n-o harmonic 66.701 116.320 # SOURCE3 2 0.0175 - angle_coeff @angle:n-nh-o harmonic 111.046 115.630 # SOURCE3 1 - angle_coeff @angle:hn-n-oh harmonic 61.737 110.740 # SOURCE4_SOURCE5 106 1.1526 - angle_coeff @angle:no-nh-no harmonic 110.729 108.550 # SOURCE3 1 - angle_coeff @angle:hn-n-os harmonic 61.835 110.010 # SOURCE4_SOURCE5 28 0.8603 - angle_coeff @angle:hn-n-p2 harmonic 53.625 118.050 # SOURCE3 7 3.0564 - angle_coeff @angle:hn-n-p3 harmonic 52.013 119.630 # SOURCE3 2 - angle_coeff @angle:hn-n-p4 harmonic 54.129 115.710 # SOURCE3 1 - angle_coeff @angle:hn-n-p5 harmonic 55.227 113.610 # SOURCE4_SOURCE5 12 0.8598 - angle_coeff @angle:hn-n-s4 harmonic 41.853 112.460 # SOURCE3 1 - angle_coeff @angle:hn-n-s harmonic 41.432 114.920 # SOURCE3 2 0.0260 - angle_coeff @angle:hn-n-s6 harmonic 43.193 112.560 # SOURCE4_SOURCE5 18 0.6934 - angle_coeff @angle:hn-n-sh harmonic 42.490 114.910 # SOURCE3 1 - angle_coeff @angle:hn-n-ss harmonic 42.420 115.600 # SOURCE3 3 0.6414 - angle_coeff @angle:hn-n-sy harmonic 43.301 112.330 # SOURCE4_SOURCE5 87 0.6324 - angle_coeff @angle:oh-nh-oh harmonic 109.556 106.270 # SOURCE3 1 - angle_coeff @angle:o-nh-o harmonic 111.924 128.060 # SOURCE3 1 - angle_coeff @angle:os-nh-os harmonic 110.145 105.270 # SOURCE3 1 - angle_coeff @angle:p2-nh-p2 harmonic 103.624 127.330 # SOURCE3 2 2.7857 - angle_coeff @angle:p3-nh-p3 harmonic 101.470 125.080 # SOURCE3 1 - angle_coeff @angle:p5-nh-p5 harmonic 110.643 112.760 # SOURCE3 1 - angle_coeff @angle:s4-nh-s4 harmonic 64.290 112.390 # SOURCE3 1 - angle_coeff @angle:s6-nh-s6 harmonic 64.034 120.270 # SOURCE3 1 - angle_coeff @angle:sh-nh-sh harmonic 63.979 119.000 # SOURCE3 1 - angle_coeff @angle:s-nh-s harmonic 61.323 118.730 # SOURCE3 1 - angle_coeff @angle:ss-nh-ss harmonic 63.871 119.250 # SOURCE3 1 - angle_coeff @angle:i-n-i harmonic 66.144 118.200 # SOURCE3 1 - angle_coeff @angle:n2-n-n2 harmonic 108.745 116.890 # SOURCE3 1 - angle_coeff @angle:n3-n-n3 harmonic 104.883 117.940 # SOURCE3 1 - angle_coeff @angle:n4-n-n4 harmonic 105.215 112.690 # SOURCE3 1 - angle_coeff @angle:na-n-na harmonic 104.916 117.380 # SOURCE3 1 - angle_coeff @angle:nc-n-nc harmonic 109.009 116.410 # CORR 2 - angle_coeff @angle:nc-n-p2 harmonic 102.805 117.210 # CORR 2 - angle_coeff @angle:nc-n-pc harmonic 102.474 117.210 # CORR 2 - angle_coeff @angle:nd-n-nd harmonic 109.009 116.410 # CORR 2 - angle_coeff @angle:nd-n-p2 harmonic 102.805 117.210 # CORR 2 - angle_coeff @angle:nd-n-pd harmonic 102.474 117.210 # CORR 2 - angle_coeff @angle:nh-n-nh harmonic 106.329 115.180 # SOURCE3 1 - angle_coeff @angle:n-n-n harmonic 106.384 114.620 # SOURCE3 1 - angle_coeff @angle:no-n-no harmonic 105.383 108.660 # SOURCE3 1 - angle_coeff @angle:br-no-o harmonic 72.469 113.190 # SOURCE3 2 - angle_coeff @angle:c1-no-o harmonic 89.075 116.630 # SOURCE3 6 - angle_coeff @angle:c2-no-o harmonic 86.856 117.670 # SOURCE3_SOURCE5 49 0.7530 - angle_coeff @angle:c3-no-o harmonic 83.512 116.930 # SOURCE3_SOURCE5 182 0.7108 - angle_coeff @angle:ca-no-o harmonic 85.942 117.760 # SOURCE3_SOURCE5 886 0.2929 - angle_coeff @angle:cc-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 624 0.5662 - angle_coeff @angle:cl-no-o harmonic 86.532 115.080 # SOURCE3 2 - angle_coeff @angle:c-no-o harmonic 83.834 115.260 # SOURCE3 1 - angle_coeff @angle:hn-no-o harmonic 67.449 115.490 # SOURCE3 2 - angle_coeff @angle:oh-n-oh harmonic 109.825 107.260 # SOURCE3 1 - angle_coeff @angle:i-no-o harmonic 70.372 116.310 # SOURCE3 2 - angle_coeff @angle:n1-no-o harmonic 112.600 115.000 # HF/6-31G* 1 - angle_coeff @angle:n2-no-o harmonic 110.021 116.520 # SOURCE2_SOURCE5 17 2.4833 - angle_coeff @angle:n3-no-o harmonic 111.860 116.770 # SOURCE3_SOURCE5 35 0.4158 - angle_coeff @angle:n4-no-o harmonic 111.250 109.000 # SOURCE3 2 - angle_coeff @angle:na-no-o harmonic 110.472 115.570 # SOURCE3_SOURCE5 29 0.5293 - angle_coeff @angle:nh-no-o harmonic 112.798 116.080 # SOURCE3_SOURCE5 32 0.8573 - angle_coeff @angle:n-no-o harmonic 109.317 115.590 # SOURCE3_SOURCE5 14 0.7108 - angle_coeff @angle:no-no-o harmonic 91.614 112.380 # SOURCE3 4 - angle_coeff @angle:o-n-o harmonic 113.464 128.610 # SOURCE3 3 1.0626 - angle_coeff @angle:o-no-o harmonic 116.649 125.080 # SOURCE4_SOURCE5 1464 0.8585 - angle_coeff @angle:o-no-oh harmonic 112.426 114.700 # SOURCE3 2 - angle_coeff @angle:o-no-os harmonic 111.586 114.760 # SOURCE3_SOURCE5 147 2.2227 - angle_coeff @angle:o-no-p2 harmonic 103.970 117.380 # SOURCE3 20 0.8083 - angle_coeff @angle:o-no-p3 harmonic 98.510 116.780 # SOURCE3 6 0.4929 - angle_coeff @angle:o-no-p4 harmonic 97.206 116.640 # SOURCE3 6 0.0089 - angle_coeff @angle:o-no-p5 harmonic 99.077 116.690 # SOURCE3 8 0.4507 - angle_coeff @angle:o-no-s4 harmonic 71.457 114.490 # SOURCE3 6 0.5674 - angle_coeff @angle:o-no-s6 harmonic 72.259 114.390 # SOURCE3 6 0.8311 - angle_coeff @angle:o-no-s harmonic 80.020 119.810 # SOURCE3 4 0.0042 - angle_coeff @angle:o-no-sh harmonic 78.649 116.100 # SOURCE3 2 - angle_coeff @angle:o-no-ss harmonic 77.822 115.580 # SOURCE3 6 0.5860 - angle_coeff @angle:os-n-os harmonic 109.989 106.530 # SOURCE3 1 - angle_coeff @angle:p2-n-p2 harmonic 103.580 119.620 # SOURCE3 1 - angle_coeff @angle:p3-n-p3 harmonic 106.372 108.730 # SOURCE3 3 0.2591 - angle_coeff @angle:p4-n-p4 harmonic 108.671 108.550 # SOURCE3 1 - angle_coeff @angle:p5-n-p5 harmonic 114.341 99.990 # SOURCE3 1 - angle_coeff @angle:pc-n-pc harmonic 103.163 119.620 # SOURCE3 1 - angle_coeff @angle:pd-n-pd harmonic 103.163 119.620 # SOURCE3 1 - angle_coeff @angle:s4-n-s4 harmonic 63.214 113.750 # SOURCE3 1 - angle_coeff @angle:s6-n-s6 harmonic 63.403 119.680 # SOURCE3 1 - angle_coeff @angle:sh-n-sh harmonic 63.230 119.030 # SOURCE3 1 - angle_coeff @angle:s-n-s harmonic 60.100 126.000 # SOURCE3 1 - angle_coeff @angle:ss-n-ss harmonic 63.451 118.490 # SOURCE3 1 - angle_coeff @angle:br-oh-ho harmonic 43.172 101.600 # SOURCE3 1 - angle_coeff @angle:c1-oh-ho harmonic 51.954 108.760 # SOURCE3 1 - angle_coeff @angle:c2-oh-ho harmonic 51.795 107.630 # SOURCE3_SOURCE5 86 1.5038 - angle_coeff @angle:c3-oh-ho harmonic 49.027 107.260 # SOURCE3_SOURCE5 7781 0.7665 - angle_coeff @angle:ca-oh-ho harmonic 50.712 108.580 # SOURCE3_SOURCE5 3580 0.7052 - angle_coeff @angle:cc-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427 - angle_coeff @angle:cd-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427 - angle_coeff @angle:ce-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629 - angle_coeff @angle:cf-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629 - angle_coeff @angle:c-oh-ho harmonic 51.617 106.550 # SOURCE3_SOURCE5 2765 1.0627 - angle_coeff @angle:cl-oh-ho harmonic 50.601 102.400 # SOURCE2 1 - angle_coeff @angle:cx-oh-ho harmonic 51.376 106.170 # SOURCE3 3 0.0644 - angle_coeff @angle:cy-oh-ho harmonic 49.289 107.690 # SOURCE4_SOURCE5 21 0.5952 - angle_coeff @angle:f-oh-ho harmonic 64.650 96.800 # SOURCE2 1 - angle_coeff @angle:ho-oh-ho harmonic 42.178 106.490 # SOURCE2_SOURCE5 23 1.3050 - angle_coeff @angle:ho-oh-i harmonic 37.979 107.980 # SOURCE3 2 - angle_coeff @angle:ho-oh-n1 harmonic 66.474 107.810 # HF/6-31G* 1 - angle_coeff @angle:ho-oh-n2 harmonic 63.987 103.090 # SOURCE3_SOURCE5 185 1.2900 - angle_coeff @angle:ho-oh-n3 harmonic 63.233 102.260 # SOURCE3_SOURCE5 28 0.5790 - angle_coeff @angle:ho-oh-n4 harmonic 62.546 106.630 # SOURCE3 3 0.2770 - angle_coeff @angle:ho-oh-n harmonic 63.907 101.290 # SOURCE3_SOURCE5 114 1.0315 - angle_coeff @angle:ho-oh-na harmonic 63.538 104.370 # SOURCE3_SOURCE5 16 0.9188 - angle_coeff @angle:ho-oh-nh harmonic 63.021 102.770 # SOURCE4_SOURCE5 57 0.7554 - angle_coeff @angle:ho-oh-no harmonic 63.640 102.170 # SOURCE3 1 - angle_coeff @angle:ho-oh-o harmonic 59.432 100.870 # SOURCE3 1 - angle_coeff @angle:ho-oh-oh harmonic 62.055 98.720 # SOURCE3 2 - angle_coeff @angle:ho-oh-os harmonic 62.321 99.680 # SOURCE4_SOURCE5 45 0.3142 - angle_coeff @angle:ho-oh-p2 harmonic 58.567 109.450 # SOURCE3 8 3.3491 - angle_coeff @angle:ho-oh-p3 harmonic 56.437 110.640 # SOURCE3 3 0.5191 - angle_coeff @angle:ho-oh-p4 harmonic 57.939 110.190 # SOURCE3 4 0.2372 - angle_coeff @angle:ho-oh-p5 harmonic 58.997 110.080 # SOURCE3_SOURCE5 1074 1.1258 - angle_coeff @angle:ho-oh-py harmonic 58.835 110.490 # SOURCE3_SOURCE5 115 1.4927 - angle_coeff @angle:ho-oh-s4 harmonic 44.189 106.850 # SOURCE4_SOURCE5 28 0.5669 - angle_coeff @angle:ho-oh-s harmonic 42.242 100.150 # SOURCE3 2 - angle_coeff @angle:ho-oh-s6 harmonic 45.957 107.260 # SOURCE3_SOURCE5 180 0.7965 - angle_coeff @angle:ho-oh-sh harmonic 44.429 106.240 # SOURCE3 2 0.0661 - angle_coeff @angle:ho-oh-ss harmonic 44.367 107.110 # SOURCE3_SOURCE5 12 1.0472 - angle_coeff @angle:ho-oh-sy harmonic 45.671 106.420 # SOURCE4_SOURCE5 121 0.3216 - angle_coeff @angle:br-os-br harmonic 67.436 110.630 # SOURCE3 1 - angle_coeff @angle:c1-os-c1 harmonic 71.202 115.020 # SOURCE3 1 - angle_coeff @angle:c1-os-c3 harmonic 68.518 113.390 # SOURCE3 1 - angle_coeff @angle:c2-os-c2 harmonic 69.600 113.140 # SOURCE3 6 2.1932 - angle_coeff @angle:c2-os-c3 harmonic 66.993 115.590 # SOURCE3_SOURCE5 149 2.3501 - angle_coeff @angle:c2-os-ca harmonic 67.843 118.200 # SOURCE3_SOURCE5 13 0.6779 - angle_coeff @angle:c2-os-n2 harmonic 83.963 118.130 # SOURCE3 1 - angle_coeff @angle:c2-os-na harmonic 88.073 103.850 # SOURCE3 4 0.6297 - angle_coeff @angle:c2-os-os harmonic 87.781 102.770 # SOURCE3 1 - angle_coeff @angle:c2-os-p5 harmonic 82.312 126.370 # SOURCE4 7 1.7939 - angle_coeff @angle:c2-os-ss harmonic 66.609 108.130 # SOURCE3 1 - angle_coeff @angle:c3-os-c3 harmonic 66.293 112.480 # SOURCE4_SOURCE5 4012 1.7399 - angle_coeff @angle:c3-os-ca harmonic 66.103 117.960 # SOURCE4_SOURCE5 7354 1.4497 - angle_coeff @angle:c3-os-cc harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548 - angle_coeff @angle:c3-os-cd harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548 - angle_coeff @angle:c3-os-ce harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942 - angle_coeff @angle:c3-os-cf harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942 - angle_coeff @angle:c3-os-cl harmonic 71.832 110.500 # SOURCE2 1 - angle_coeff @angle:c3-os-cy harmonic 66.337 111.750 # SOURCE4_SOURCE5 19 0.7990 - angle_coeff @angle:c3-os-i harmonic 59.723 113.700 # SOURCE3 1 - angle_coeff @angle:c3-os-n1 harmonic 85.969 113.500 # HF/6-31G* 1 - angle_coeff @angle:c3-os-n2 harmonic 85.118 109.230 # SOURCE3_SOURCE5 93 0.8090 - angle_coeff @angle:c3-os-n3 harmonic 83.747 109.830 # SOURCE4_SOURCE5 46 1.7350 - angle_coeff @angle:c3-os-n4 harmonic 84.065 110.500 # SOURCE3 3 0.5426 - angle_coeff @angle:c3-os-n harmonic 84.730 109.680 # SOURCE4_SOURCE5 42 0.9897 - angle_coeff @angle:c3-os-na harmonic 83.212 110.980 # SOURCE3_SOURCE5 17 1.2781 - angle_coeff @angle:c3-os-nc harmonic 83.792 112.730 # SOURCE3 2 1.0358 - angle_coeff @angle:c3-os-nd harmonic 83.792 112.730 # SOURCE3 2 - angle_coeff @angle:c3-os-nh harmonic 84.502 109.790 # SOURCE4_SOURCE5 22 0.2157 - angle_coeff @angle:c3-os-no harmonic 82.802 113.890 # SOURCE4_SOURCE5 112 0.3140 - angle_coeff @angle:c3-os-o harmonic 84.510 103.000 # SOURCE3 1 - angle_coeff @angle:c3-os-oh harmonic 83.965 108.110 # SOURCE4_SOURCE5 34 0.5701 - angle_coeff @angle:c3-os-os harmonic 83.957 107.370 # SOURCE3_SOURCE5 55 0.9835 - angle_coeff @angle:c3-os-p2 harmonic 86.122 115.470 # SOURCE3 8 2.6374 - angle_coeff @angle:c3-os-p3 harmonic 81.943 117.510 # SOURCE3_SOURCE5 11 0.9552 - angle_coeff @angle:c3-os-p4 harmonic 83.257 117.480 # SOURCE3 4 0.3850 - angle_coeff @angle:c3-os-p5 harmonic 83.251 119.540 # SOURCE3_SOURCE5 665 1.1338 - angle_coeff @angle:c3-os-py harmonic 83.113 119.570 # SOURCE3_SOURCE5 59 1.1952 - angle_coeff @angle:c3-os-s4 harmonic 64.572 113.210 # SOURCE3_SOURCE5 18 1.1865 - angle_coeff @angle:c3-os-s6 harmonic 65.683 115.870 # SOURCE4_SOURCE5 144 1.2750 - angle_coeff @angle:c3-os-s harmonic 62.691 109.550 # SOURCE3 1 - angle_coeff @angle:c3-os-sh harmonic 65.257 112.820 # SOURCE3 1 - angle_coeff @angle:c3-os-ss harmonic 64.028 114.010 # SOURCE3_SOURCE5 8 0.2853 - angle_coeff @angle:ca-os-ca harmonic 67.119 119.890 # SOURCE4_SOURCE5 312 1.5712 - angle_coeff @angle:ca-os-cc harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098 - angle_coeff @angle:ca-os-cd harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098 - angle_coeff @angle:ca-os-n3 harmonic 84.583 112.190 # SOURCE3 1 - angle_coeff @angle:ca-os-na harmonic 85.998 108.240 # SOURCE3 1 - angle_coeff @angle:ca-os-nc harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434 - angle_coeff @angle:ca-os-nd harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434 - angle_coeff @angle:ca-os-p5 harmonic 83.193 123.180 # SOURCE4_SOURCE5 136 1.2191 - angle_coeff @angle:ca-os-s6 harmonic 66.238 117.180 # SOURCE4_SOURCE5 46 1.0420 - angle_coeff @angle:c-os-c2 harmonic 68.118 118.220 # SOURCE4_SOURCE5 22 0.6933 - angle_coeff @angle:c-os-c3 harmonic 66.906 115.980 # SOURCE3_SOURCE5 2731 1.0103 - angle_coeff @angle:c-os-c harmonic 67.462 120.640 # SOURCE4 7 1.5114 - angle_coeff @angle:c-os-ca harmonic 67.041 121.150 # SOURCE4_SOURCE5 731 1.7389 - angle_coeff @angle:c-os-cc harmonic 67.659 119.620 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-cc harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345 - angle_coeff @angle:cc-os-cd harmonic 67.837 118.680 # SOURCE4_SOURCE5 49 2.2289 - angle_coeff @angle:c-os-cd harmonic 67.659 119.620 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343 - angle_coeff @angle:cc-os-nc harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594 - angle_coeff @angle:cc-os-os harmonic 85.382 108.470 # SOURCE3 2 - angle_coeff @angle:cc-os-ss harmonic 63.313 119.590 # SOURCE3 1 - angle_coeff @angle:c-os-cy harmonic 75.270 91.100 # SOURCE3 2 0.0155 - angle_coeff @angle:cd-os-cd harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345 - angle_coeff @angle:cd-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343 - angle_coeff @angle:cd-os-nd harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594 - angle_coeff @angle:cd-os-os harmonic 85.382 108.470 # SOURCE3 2 - angle_coeff @angle:cd-os-ss harmonic 63.313 119.590 # SOURCE3 1 - angle_coeff @angle:cl-os-cl harmonic 80.567 110.760 # SOURCE3 2 - angle_coeff @angle:c-os-n2 harmonic 86.219 112.120 # SOURCE4_SOURCE5 16 0.1285 - angle_coeff @angle:c-os-n harmonic 85.927 112.240 # SOURCE4_SOURCE5 17 0.6206 - angle_coeff @angle:c-os-oh harmonic 85.021 110.500 # SOURCE3 1 - angle_coeff @angle:c-os-os harmonic 84.800 110.200 # SOURCE4_SOURCE5 22 1.3187 - angle_coeff @angle:c-os-p5 harmonic 83.749 122.130 # SOURCE4_SOURCE5 11 0.5685 - angle_coeff @angle:c-os-sy harmonic 65.179 113.490 # SOURCE3 1 - angle_coeff @angle:cx-os-cx harmonic 89.127 61.780 # SOURCE4_SOURCE5 379 0.2104 - angle_coeff @angle:cx-os-n harmonic 114.351 59.990 # SOURCE3 1 - angle_coeff @angle:cx-os-os harmonic 115.519 56.520 # SOURCE3 2 - angle_coeff @angle:cy-os-cy harmonic 72.980 91.860 # SOURCE2_SOURCE5 16 1.0042 - angle_coeff @angle:f-os-f harmonic 112.297 103.300 # SOURCE2 1 - angle_coeff @angle:f-os-os harmonic 105.904 109.500 # SOURCE2 1 - angle_coeff @angle:i-os-i harmonic 65.023 115.670 # SOURCE3 1 - angle_coeff @angle:n1-os-n1 harmonic 111.016 117.790 # HF/6-31G* 1 - angle_coeff @angle:n2-os-n2 harmonic 108.962 106.830 # SOURCE3 1 - angle_coeff @angle:n2-os-s6 harmonic 84.516 111.300 # SOURCE4_SOURCE5 14 0.5651 - angle_coeff @angle:n3-os-n3 harmonic 106.985 104.880 # SOURCE3 1 - angle_coeff @angle:n4-os-n4 harmonic 103.723 114.680 # SOURCE3 1 - angle_coeff @angle:na-os-na harmonic 104.414 109.590 # SOURCE3 1 - angle_coeff @angle:na-os-ss harmonic 83.603 104.340 # SOURCE3 1 - angle_coeff @angle:nc-os-nc harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540 - angle_coeff @angle:nc-os-ss harmonic 81.743 110.970 # SOURCE3 1 - angle_coeff @angle:nd-os-nd harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540 - angle_coeff @angle:nd-os-ss harmonic 81.743 110.970 # SOURCE3 1 - angle_coeff @angle:nh-os-nh harmonic 107.169 108.290 # SOURCE3 1 - angle_coeff @angle:n-os-n harmonic 107.646 108.310 # SOURCE3 1 - angle_coeff @angle:no-os-no harmonic 105.015 111.860 # SOURCE3 1 - angle_coeff @angle:n-os-s6 harmonic 83.504 113.630 # SOURCE4_SOURCE5 13 0.1799 - angle_coeff @angle:o-os-o harmonic 97.999 114.680 # SOURCE3 1 - angle_coeff @angle:p2-os-p2 harmonic 112.427 120.020 # SOURCE3 1 - angle_coeff @angle:p2-os-p5 harmonic 117.003 107.860 # SOURCE3 1 - angle_coeff @angle:p3-os-p3 harmonic 105.094 121.220 # SOURCE3 1 - angle_coeff @angle:p3-os-py harmonic 114.455 105.580 # SOURCE3 1 - angle_coeff @angle:p5-os-p5 harmonic 106.787 126.250 # SOURCE3 1 - angle_coeff @angle:s4-os-s4 harmonic 65.797 111.630 # SOURCE3 1 - angle_coeff @angle:s6-os-s6 harmonic 66.445 119.070 # SOURCE3 2 0.4318 - angle_coeff @angle:sh-os-sh harmonic 64.549 118.950 # SOURCE3 1 - angle_coeff @angle:s-os-s harmonic 60.143 118.080 # SOURCE3 1 - angle_coeff @angle:ss-os-ss harmonic 64.198 115.640 # SOURCE3 1 - angle_coeff @angle:br-p2-br harmonic 50.367 108.600 # SOURCE3 1 - angle_coeff @angle:br-p2-c2 harmonic 49.320 102.320 # SOURCE3 2 0.0146 - angle_coeff @angle:br-p2-n2 harmonic 61.779 103.330 # SOURCE3 1 - angle_coeff @angle:br-p2-o harmonic 59.925 110.870 # SOURCE3 1 - angle_coeff @angle:br-p2-p2 harmonic 63.559 115.460 # SOURCE3 4 7.8622 - angle_coeff @angle:br-p2-s harmonic 50.714 110.520 # SOURCE3 1 - angle_coeff @angle:c1-p2-c1 harmonic 49.523 99.040 # SOURCE3 1 - angle_coeff @angle:c1-p2-c2 harmonic 50.326 101.290 # SOURCE3 1 - angle_coeff @angle:c1-p2-n2 harmonic 63.856 101.790 # SOURCE3 1 - angle_coeff @angle:c1-p2-o harmonic 63.431 107.620 # SOURCE3 1 - angle_coeff @angle:c1-p2-p2 harmonic 68.223 99.540 # SOURCE3 1 - angle_coeff @angle:c1-p2-s harmonic 51.746 105.900 # SOURCE3 1 - angle_coeff @angle:c2-p2-c2 harmonic 51.141 104.500 # SOURCE3 1 - angle_coeff @angle:c2-p2-c3 harmonic 48.776 101.900 # SOURCE3 4 0.1132 - angle_coeff @angle:c2-p2-ca harmonic 49.013 101.950 # SOURCE3 1 - angle_coeff @angle:c2-p2-cl harmonic 54.318 102.720 # SOURCE3 2 - angle_coeff @angle:c2-p2-f harmonic 67.755 103.470 # SOURCE3 2 0.0136 - angle_coeff @angle:c2-p2-hp harmonic 37.280 97.190 # SOURCE3 3 0.0216 - angle_coeff @angle:c2-p2-i harmonic 44.010 101.940 # SOURCE3 2 0.0368 - angle_coeff @angle:c2-p2-n2 harmonic 66.728 99.880 # SOURCE3 1 - angle_coeff @angle:c2-p2-n3 harmonic 64.858 101.800 # SOURCE3 1 - angle_coeff @angle:c2-p2-n4 harmonic 60.347 98.260 # SOURCE3 6 0.1522 - angle_coeff @angle:c2-p2-n harmonic 63.154 103.280 # SOURCE3 4 3.3113 - angle_coeff @angle:c2-p2-na harmonic 62.619 103.990 # SOURCE3 8 1.6834 - angle_coeff @angle:c2-p2-nh harmonic 63.638 105.170 # SOURCE3 8 0.8263 - angle_coeff @angle:c2-p2-no harmonic 64.740 97.970 # SOURCE3 3 0.4175 - angle_coeff @angle:c2-p2-o harmonic 63.763 115.160 # SOURCE3 1 - angle_coeff @angle:c2-p2-oh harmonic 65.278 102.890 # SOURCE3 3 0.8191 - angle_coeff @angle:c2-p2-os harmonic 66.578 102.120 # SOURCE3 4 0.8783 - angle_coeff @angle:c2-p2-p2 harmonic 70.059 99.560 # SOURCE3 1 - angle_coeff @angle:c2-p2-p3 harmonic 61.583 99.270 # SOURCE3 4 1.1590 - angle_coeff @angle:c2-p2-p4 harmonic 61.685 96.940 # SOURCE3 1 - angle_coeff @angle:c2-p2-p5 harmonic 61.450 97.610 # SOURCE3 1 - angle_coeff @angle:c2-p2-s4 harmonic 48.314 95.150 # SOURCE3 1 - angle_coeff @angle:c2-p2-s6 harmonic 48.407 95.510 # SOURCE3 1 - angle_coeff @angle:c2-p2-s harmonic 53.268 105.530 # SOURCE3 1 - angle_coeff @angle:c2-p2-sh harmonic 50.735 101.490 # SOURCE3 3 0.0057 - angle_coeff @angle:c2-p2-ss harmonic 50.746 101.810 # SOURCE3 4 0.5883 - angle_coeff @angle:c3-p2-c3 harmonic 47.191 99.300 # SOURCE3 1 - angle_coeff @angle:c3-p2-n2 harmonic 62.233 100.820 # SOURCE3 1 - angle_coeff @angle:c3-p2-o harmonic 61.561 106.720 # SOURCE3 1 - angle_coeff @angle:c3-p2-os harmonic 62.459 101.340 # SOURCE3 1 - angle_coeff @angle:c3-p2-p2 harmonic 66.273 100.480 # SOURCE3 1 - angle_coeff @angle:c3-p2-s harmonic 50.533 105.680 # SOURCE3 1 - angle_coeff @angle:ca-p2-ca harmonic 47.481 99.700 # SOURCE3 1 - angle_coeff @angle:ca-p2-n2 harmonic 62.575 100.820 # SOURCE3 1 - angle_coeff @angle:ca-p2-n harmonic 64.349 89.970 # SOURCE3 1 - angle_coeff @angle:ca-p2-na harmonic 64.367 89.210 # SOURCE3 1 - angle_coeff @angle:ca-p2-o harmonic 61.891 106.880 # SOURCE3 1 - angle_coeff @angle:ca-p2-s harmonic 50.228 107.930 # SOURCE3 1 - angle_coeff @angle:c-p2-c2 harmonic 49.148 97.300 # SOURCE3 1 - angle_coeff @angle:c-p2-c harmonic 48.369 90.100 # SOURCE3 1 - angle_coeff @angle:ce-p2-o harmonic 62.381 107.440 # SOURCE3 1 - angle_coeff @angle:ce-p2-s harmonic 51.184 105.540 # SOURCE3 1 - angle_coeff @angle:cf-p2-o harmonic 62.381 107.440 # SOURCE3 1 - angle_coeff @angle:cf-p2-s harmonic 51.184 105.540 # SOURCE3 1 - angle_coeff @angle:cl-p2-cl harmonic 58.906 108.700 # SOURCE3 1 - angle_coeff @angle:cl-p2-n2 harmonic 68.360 103.380 # SOURCE3 1 - angle_coeff @angle:cl-p2-o harmonic 66.726 110.570 # SOURCE3 1 - angle_coeff @angle:cl-p2-p2 harmonic 73.823 103.110 # SOURCE3 1 - angle_coeff @angle:cl-p2-s harmonic 55.803 110.110 # SOURCE3 1 - angle_coeff @angle:f-p2-f harmonic 88.550 107.100 # SOURCE3 1 - angle_coeff @angle:f-p2-n2 harmonic 86.735 103.570 # SOURCE3 1 - angle_coeff @angle:f-p2-o harmonic 86.673 110.610 # SOURCE3 1 - angle_coeff @angle:f-p2-p2 harmonic 89.962 103.480 # SOURCE3 1 - angle_coeff @angle:f-p2-s harmonic 66.939 114.710 # SOURCE3 2 5.2794 - angle_coeff @angle:hp-p2-hp harmonic 27.644 98.760 # SOURCE3 1 - angle_coeff @angle:hp-p2-n1 harmonic 46.969 95.180 # SOURCE3 2 1.5708 - angle_coeff @angle:hp-p2-n2 harmonic 48.480 95.540 # SOURCE3 19 4.7352 - angle_coeff @angle:hp-p2-ne harmonic 48.264 100.100 # SOURCE3 14 6.1290 - angle_coeff @angle:hp-p2-nf harmonic 48.264 100.100 # SOURCE3 14 - angle_coeff @angle:hp-p2-o harmonic 48.141 105.580 # SOURCE3 1 - angle_coeff @angle:hp-p2-p2 harmonic 47.796 101.880 # SOURCE3 27 12.9535 - angle_coeff @angle:hp-p2-p4 harmonic 40.954 94.510 # SOURCE3 1 - angle_coeff @angle:hp-p2-p5 harmonic 42.165 89.070 # SOURCE3 1 - angle_coeff @angle:hp-p2-pe harmonic 47.048 97.250 # SOURCE3 16 8.8916 - angle_coeff @angle:hp-p2-pf harmonic 47.048 97.250 # SOURCE3 16 - angle_coeff @angle:hp-p2-s4 harmonic 32.527 89.990 # SOURCE3 1 - angle_coeff @angle:hp-p2-s harmonic 37.377 102.520 # SOURCE3 1 - angle_coeff @angle:hp-p2-s6 harmonic 33.031 88.130 # SOURCE3 1 - angle_coeff @angle:i-p2-i harmonic 47.836 104.160 # SOURCE3 1 - angle_coeff @angle:i-p2-n2 harmonic 55.025 101.770 # SOURCE3 1 - angle_coeff @angle:i-p2-o harmonic 52.674 109.510 # SOURCE3 1 - angle_coeff @angle:i-p2-p2 harmonic 60.877 102.630 # SOURCE3 1 - angle_coeff @angle:i-p2-s harmonic 45.705 110.600 # SOURCE3 1 - angle_coeff @angle:n1-p2-n1 harmonic 87.795 86.220 # HF/6-31G* 1 - angle_coeff @angle:n2-p2-n2 harmonic 86.095 98.000 # SOURCE3 1 - angle_coeff @angle:n2-p2-n3 harmonic 83.297 100.420 # SOURCE3 1 - angle_coeff @angle:n2-p2-n4 harmonic 78.374 93.420 # SOURCE3 1 - angle_coeff @angle:n2-p2-na harmonic 80.458 102.030 # SOURCE3 1 - angle_coeff @angle:n2-p2-nh harmonic 82.457 101.870 # SOURCE3 2 0.8491 - angle_coeff @angle:n2-p2-no harmonic 82.358 98.120 # SOURCE3 1 - angle_coeff @angle:n2-p2-o harmonic 81.674 115.340 # SOURCE3 1 - angle_coeff @angle:n2-p2-oh harmonic 80.728 109.720 # SOURCE3 1 - angle_coeff @angle:n2-p2-os harmonic 85.101 102.290 # SOURCE3 1 - angle_coeff @angle:n2-p2-p3 harmonic 77.520 99.510 # SOURCE3 1 - angle_coeff @angle:n2-p2-p4 harmonic 75.847 101.730 # SOURCE3 1 - angle_coeff @angle:n2-p2-p5 harmonic 79.007 93.680 # SOURCE3 1 - angle_coeff @angle:n2-p2-s4 harmonic 60.003 97.830 # SOURCE3 1 - angle_coeff @angle:n2-p2-s6 harmonic 60.149 98.140 # SOURCE3 1 - angle_coeff @angle:n2-p2-s harmonic 65.491 112.940 # SOURCE3 1 - angle_coeff @angle:n2-p2-sh harmonic 64.416 100.820 # SOURCE3 1 - angle_coeff @angle:n2-p2-ss harmonic 64.240 101.760 # SOURCE3 1 - angle_coeff @angle:n3-p2-n3 harmonic 79.448 106.300 # SOURCE3 1 - angle_coeff @angle:n3-p2-o harmonic 82.859 106.830 # SOURCE3 1 - angle_coeff @angle:n3-p2-p2 harmonic 87.256 100.580 # SOURCE3 1 - angle_coeff @angle:n3-p2-s harmonic 66.611 105.750 # SOURCE3 1 - angle_coeff @angle:n4-p2-n4 harmonic 74.750 88.800 # SOURCE3 1 - angle_coeff @angle:n4-p2-o harmonic 76.313 101.360 # SOURCE3 1 - angle_coeff @angle:n4-p2-p2 harmonic 82.466 96.530 # SOURCE3 1 - angle_coeff @angle:n4-p2-s harmonic 61.808 104.980 # SOURCE3 1 - angle_coeff @angle:na-p2-na harmonic 75.931 106.100 # SOURCE3 1 - angle_coeff @angle:na-p2-o harmonic 80.149 107.460 # SOURCE3 1 - angle_coeff @angle:na-p2-s harmonic 64.498 108.150 # SOURCE3 1 - angle_coeff @angle:ne-p2-o harmonic 85.784 107.710 # SOURCE3 1 - angle_coeff @angle:ne-p2-s harmonic 68.411 105.500 # SOURCE3 1 - angle_coeff @angle:nf-p2-o harmonic 85.784 107.710 # SOURCE3 1 - angle_coeff @angle:nf-p2-s harmonic 68.411 105.500 # SOURCE3 1 - angle_coeff @angle:nh-p2-nh harmonic 79.891 104.000 # SOURCE3 1 - angle_coeff @angle:nh-p2-o harmonic 82.088 108.110 # SOURCE3 2 0.6773 - angle_coeff @angle:nh-p2-p2 harmonic 84.120 107.730 # SOURCE3 3 3.1678 - angle_coeff @angle:nh-p2-s harmonic 65.274 109.620 # SOURCE3 2 1.7725 - angle_coeff @angle:n-p2-n2 harmonic 82.195 98.850 # SOURCE3 1 - angle_coeff @angle:n-p2-o harmonic 81.559 105.080 # SOURCE3 1 - angle_coeff @angle:no-p2-no harmonic 79.425 98.200 # SOURCE3 1 - angle_coeff @angle:no-p2-o harmonic 81.482 104.870 # SOURCE3 1 - angle_coeff @angle:no-p2-p2 harmonic 82.518 108.570 # SOURCE3 3 8.2121 - angle_coeff @angle:no-p2-s harmonic 64.423 109.060 # SOURCE3 2 5.4074 - angle_coeff @angle:n-p2-p2 harmonic 85.198 102.120 # SOURCE3 1 - angle_coeff @angle:n-p2-s harmonic 63.562 112.340 # SOURCE3 1 - angle_coeff @angle:oh-p2-oh harmonic 83.880 100.100 # SOURCE3 1 - angle_coeff @angle:oh-p2-p2 harmonic 85.099 107.820 # SOURCE3 2 2.6708 - angle_coeff @angle:oh-p2-s harmonic 66.041 109.750 # SOURCE3 1 - angle_coeff @angle:o-p2-o harmonic 82.822 119.960 # SOURCE3 1 - angle_coeff @angle:o-p2-oh harmonic 82.704 110.460 # SOURCE3 1 - angle_coeff @angle:o-p2-os harmonic 85.052 108.810 # SOURCE3 1 - angle_coeff @angle:o-p2-p2 harmonic 84.879 114.230 # SOURCE3 1 - angle_coeff @angle:o-p2-p3 harmonic 75.364 106.690 # SOURCE3 1 - angle_coeff @angle:o-p2-p4 harmonic 75.313 104.370 # SOURCE3 1 - angle_coeff @angle:o-p2-p5 harmonic 75.237 104.490 # SOURCE3 1 - angle_coeff @angle:o-p2-pe harmonic 72.675 145.960 # SOURCE3 1 - angle_coeff @angle:o-p2-pf harmonic 72.675 145.960 # SOURCE3 1 - angle_coeff @angle:o-p2-s4 harmonic 57.795 106.590 # SOURCE3 1 - angle_coeff @angle:o-p2-s6 harmonic 58.473 105.040 # SOURCE3 1 - angle_coeff @angle:o-p2-s harmonic 65.598 117.420 # SOURCE3 1 - angle_coeff @angle:o-p2-sh harmonic 62.592 109.600 # SOURCE3 1 - angle_coeff @angle:os-p2-os harmonic 87.712 98.300 # SOURCE3 1 - angle_coeff @angle:os-p2-p2 harmonic 88.869 101.460 # SOURCE3 1 - angle_coeff @angle:o-p2-ss harmonic 62.723 109.600 # SOURCE3 1 - angle_coeff @angle:os-p2-s harmonic 67.319 108.470 # SOURCE3 3 1.7065 - angle_coeff @angle:p2-p2-n2 harmonic 90.057 97.400 # SOURCE3 1 - angle_coeff @angle:p2-p2-p3 harmonic 83.101 101.730 # SOURCE3 1 - angle_coeff @angle:p2-p2-p4 harmonic 82.238 101.980 # SOURCE3 1 - angle_coeff @angle:p2-p2-p5 harmonic 83.299 99.330 # SOURCE3 1 - angle_coeff @angle:p2-p2-s4 harmonic 65.891 95.730 # SOURCE3 1 - angle_coeff @angle:p2-p2-s6 harmonic 66.042 95.950 # SOURCE3 1 - angle_coeff @angle:p2-p2-s harmonic 69.717 111.280 # SOURCE3 1 - angle_coeff @angle:p2-p2-sh harmonic 64.935 113.940 # SOURCE3 3 8.5009 - angle_coeff @angle:p3-p2-p3 harmonic 77.638 101.000 # SOURCE3 1 - angle_coeff @angle:p3-p2-s harmonic 61.492 113.280 # SOURCE3 2 6.7035 - angle_coeff @angle:p4-p2-s harmonic 63.615 103.890 # SOURCE3 1 - angle_coeff @angle:p5-p2-p5 harmonic 81.461 89.400 # SOURCE3 1 - angle_coeff @angle:p5-p2-s harmonic 64.429 101.210 # SOURCE3 1 - angle_coeff @angle:pe-p2-s harmonic 69.635 106.350 # SOURCE3 1 - angle_coeff @angle:pf-p2-s harmonic 69.635 106.350 # SOURCE3 1 - angle_coeff @angle:s4-p2-s4 harmonic 50.406 85.300 # SOURCE3 1 - angle_coeff @angle:s6-p2-s6 harmonic 47.194 98.200 # SOURCE3 1 - angle_coeff @angle:sh-p2-sh harmonic 52.119 98.500 # SOURCE3 1 - angle_coeff @angle:s-p2-s harmonic 55.726 106.600 # SOURCE3 1 - angle_coeff @angle:s-p2-s4 harmonic 49.051 105.290 # SOURCE3 1 - angle_coeff @angle:s-p2-s6 harmonic 48.843 106.930 # SOURCE3 1 - angle_coeff @angle:s-p2-sh harmonic 51.478 110.730 # SOURCE3 2 0.0232 - angle_coeff @angle:s-p2-ss harmonic 50.784 114.140 # SOURCE3 4 5.9223 - angle_coeff @angle:ss-p2-ss harmonic 52.411 97.900 # SOURCE3 1 - angle_coeff @angle:br-p3-br harmonic 51.098 103.540 # SOURCE3 1 - angle_coeff @angle:br-p3-hp harmonic 32.984 96.360 # SOURCE3 4 0.6701 - angle_coeff @angle:c1-p3-c1 harmonic 48.612 100.500 # SOURCE3 1 - angle_coeff @angle:c1-p3-f harmonic 66.318 96.900 # SOURCE2 1 - angle_coeff @angle:c1-p3-hp harmonic 34.779 97.670 # SOURCE3 2 - angle_coeff @angle:c2-p3-c2 harmonic 47.149 101.770 # SOURCE3 3 - angle_coeff @angle:c2-p3-hp harmonic 34.073 97.850 # SOURCE3 4 - angle_coeff @angle:c3-p3-c3 harmonic 47.098 99.350 # SOURCE3_SOURCE5 108 0.9814 - angle_coeff @angle:c3-p3-ca harmonic 46.899 101.940 # SOURCE3 2 - angle_coeff @angle:c3-p3-cl harmonic 54.343 99.890 # SOURCE3 1 - angle_coeff @angle:c3-p3-f harmonic 64.355 97.800 # SOURCE2 1 - angle_coeff @angle:c3-p3-hp harmonic 33.769 97.480 # SOURCE3_SOURCE5 20 0.3444 - angle_coeff @angle:c3-p3-n2 harmonic 61.301 96.550 # SOURCE3 2 - angle_coeff @angle:c3-p3-n3 harmonic 60.308 101.410 # SOURCE3_SOURCE5 22 1.5604 - angle_coeff @angle:c3-p3-n4 harmonic 59.355 96.940 # SOURCE3 6 0.4815 - angle_coeff @angle:c3-p3-n harmonic 59.620 101.770 # SOURCE3 12 2.4449 - angle_coeff @angle:c3-p3-na harmonic 60.213 100.170 # SOURCE3 4 0.0554 - angle_coeff @angle:c3-p3-nh harmonic 59.410 104.500 # SOURCE3 2 - angle_coeff @angle:c3-p3-no harmonic 59.922 96.980 # SOURCE3 2 - angle_coeff @angle:c3-p3-o harmonic 60.035 111.670 # SOURCE3 28 5.3387 - angle_coeff @angle:c3-p3-oh harmonic 62.034 98.210 # SOURCE3 2 - angle_coeff @angle:c3-p3-os harmonic 61.657 99.530 # SOURCE3 3 1.7678 - angle_coeff @angle:c3-p3-p3 harmonic 58.575 99.880 # SOURCE3_SOURCE5 26 1.6230 - angle_coeff @angle:c3-p3-p5 harmonic 58.297 100.900 # SOURCE3 10 2.7070 - angle_coeff @angle:c3-p3-s4 harmonic 47.756 98.880 # SOURCE3 8 6.2235 - angle_coeff @angle:c3-p3-s6 harmonic 47.355 101.180 # SOURCE3 12 6.4536 - angle_coeff @angle:c3-p3-sh harmonic 47.131 98.710 # SOURCE3 2 - angle_coeff @angle:c3-p3-ss harmonic 47.137 99.370 # SOURCE3 2 - angle_coeff @angle:ca-p3-ca harmonic 47.814 99.860 # SOURCE3 1 - angle_coeff @angle:ca-p3-hp harmonic 34.261 97.500 # SOURCE3 2 - angle_coeff @angle:c-p3-c3 harmonic 47.331 97.060 # SOURCE3 3 1.1490 - angle_coeff @angle:c-p3-c harmonic 46.120 100.900 # SOURCE3 1 - angle_coeff @angle:c-p3-hp harmonic 33.554 96.550 # SOURCE3 6 0.5223 - angle_coeff @angle:cl-p3-cl harmonic 62.437 102.820 # SOURCE3 1 - angle_coeff @angle:cl-p3-f harmonic 72.784 99.200 # SOURCE2 1 - angle_coeff @angle:cl-p3-hp harmonic 38.308 96.300 # SOURCE3 3 0.6203 - angle_coeff @angle:c-p3-os harmonic 67.637 81.320 # SOURCE3 1 - angle_coeff @angle:cx-p3-hp harmonic 34.036 95.200 # SOURCE2 1 - angle_coeff @angle:f-p3-f harmonic 90.383 97.400 # SOURCE2 8 1.6636 - angle_coeff @angle:f-p3-hp harmonic 48.664 96.410 # SOURCE3 2 - angle_coeff @angle:f-p3-n3 harmonic 83.292 100.600 # SOURCE2 1 - angle_coeff @angle:f-p3-os harmonic 85.509 99.230 # SOURCE2_SOURCE5 5 0.5316 - angle_coeff @angle:f-p3-p3 harmonic 77.745 97.200 # SOURCE2 1 - angle_coeff @angle:hp-p3-hp harmonic 26.638 95.220 # SOURCE3_SOURCE5 51 2.1059 - angle_coeff @angle:hp-p3-i harmonic 29.813 96.190 # SOURCE3 4 0.6454 - angle_coeff @angle:hp-p3-n1 harmonic 47.221 92.980 # HF/6-31G* 1 - angle_coeff @angle:hp-p3-n2 harmonic 43.917 98.280 # SOURCE3 10 1.8860 - angle_coeff @angle:hp-p3-n3 harmonic 45.466 94.460 # SOURCE3 2 - angle_coeff @angle:hp-p3-n4 harmonic 42.822 93.210 # SOURCE3 2 - angle_coeff @angle:hp-p3-n harmonic 44.516 95.150 # SOURCE3 2 - angle_coeff @angle:hp-p3-na harmonic 44.183 97.270 # SOURCE3 12 0.9318 - angle_coeff @angle:hp-p3-nh harmonic 45.553 94.100 # SOURCE3 2 - angle_coeff @angle:hp-p3-no harmonic 43.557 93.060 # SOURCE3 2 - angle_coeff @angle:hp-p3-o harmonic 48.052 101.020 # SOURCE3 2 - angle_coeff @angle:hp-p3-oh harmonic 46.151 95.950 # SOURCE3 2 - angle_coeff @angle:hp-p3-os harmonic 45.868 97.350 # SOURCE3 6 2.8326 - angle_coeff @angle:hp-p3-p2 harmonic 40.595 99.110 # SOURCE3 16 4.3022 - angle_coeff @angle:hp-p3-p3 harmonic 40.175 95.520 # SOURCE3 4 0.0844 - angle_coeff @angle:hp-p3-p4 harmonic 40.047 95.950 # SOURCE3 6 0.0489 - angle_coeff @angle:hp-p3-p5 harmonic 40.189 95.540 # SOURCE3 2 - angle_coeff @angle:hp-p3-s4 harmonic 33.215 95.490 # SOURCE3 2 - angle_coeff @angle:hp-p3-s6 harmonic 33.822 92.950 # SOURCE3 2 - angle_coeff @angle:hp-p3-sh harmonic 32.748 94.210 # SOURCE3 2 - angle_coeff @angle:hp-p3-ss harmonic 32.846 94.610 # SOURCE3 2 - angle_coeff @angle:i-p3-i harmonic 49.016 105.250 # SOURCE3 1 - angle_coeff @angle:n1-p3-n1 harmonic 86.652 90.440 # HF/6-31G* 1 - angle_coeff @angle:n2-p3-n2 harmonic 76.240 103.460 # SOURCE3 1 - angle_coeff @angle:n3-p3-n3 harmonic 74.122 113.800 # SOURCE3 1 - angle_coeff @angle:n3-p3-o harmonic 80.756 107.100 # SOURCE3 4 - angle_coeff @angle:n3-p3-oh harmonic 80.929 98.360 # SOURCE3 1 - angle_coeff @angle:n4-p3-n4 harmonic 72.570 100.530 # SOURCE3 1 - angle_coeff @angle:na-p3-na harmonic 75.328 106.220 # SOURCE3 1 - angle_coeff @angle:nh-p3-nh harmonic 75.698 109.110 # SOURCE3 1 - angle_coeff @angle:n-p3-n harmonic 75.573 104.580 # SOURCE3 1 - angle_coeff @angle:n-p3-o harmonic 80.307 104.990 # SOURCE3 4 - angle_coeff @angle:no-p3-no harmonic 74.810 98.330 # SOURCE3 1 - angle_coeff @angle:oh-p3-oh harmonic 79.802 104.480 # SOURCE3 1 - angle_coeff @angle:o-p3-o harmonic 81.687 122.180 # SOURCE3 2 7.8556 - angle_coeff @angle:o-p3-p3 harmonic 70.126 116.740 # SOURCE3 14 0.7525 - angle_coeff @angle:o-p3-p5 harmonic 73.068 107.620 # SOURCE3 4 - angle_coeff @angle:o-p3-s4 harmonic 59.257 110.700 # SOURCE3 4 0.7259 - angle_coeff @angle:o-p3-s6 harmonic 60.626 106.660 # SOURCE3 6 3.4017 - angle_coeff @angle:os-p3-os harmonic 81.795 99.760 # SOURCE3_SOURCE5 8 1.2613 - angle_coeff @angle:p2-p3-p2 harmonic 76.665 103.580 # SOURCE3 1 - angle_coeff @angle:p3-p3-p3 harmonic 73.903 105.310 # SOURCE3 4 3.5864 - angle_coeff @angle:p4-p3-p4 harmonic 76.119 99.090 # SOURCE3 1 - angle_coeff @angle:p5-p3-p5 harmonic 76.218 99.100 # SOURCE3 1 - angle_coeff @angle:s4-p3-s4 harmonic 49.282 98.260 # SOURCE3 1 - angle_coeff @angle:s6-p3-s6 harmonic 49.641 97.780 # SOURCE3 1 - angle_coeff @angle:sh-p3-sh harmonic 46.105 107.580 # SOURCE3 1 - angle_coeff @angle:s-p3-s harmonic 42.980 131.320 # SOURCE3 1 - angle_coeff @angle:ss-p3-ss harmonic 45.990 109.240 # SOURCE3 1 - angle_coeff @angle:br-p4-br harmonic 50.850 110.410 # SOURCE3 1 - angle_coeff @angle:br-p4-o harmonic 57.453 124.800 # SOURCE3 1 - angle_coeff @angle:c2-p4-c2 harmonic 46.901 104.210 # SOURCE3 1 - angle_coeff @angle:c2-p4-hp harmonic 34.221 99.500 # SOURCE3 2 - angle_coeff @angle:c2-p4-o harmonic 60.517 113.590 # SOURCE3 1 - angle_coeff @angle:c3-p4-c3 harmonic 46.849 102.550 # SOURCE3 4 0.0192 - angle_coeff @angle:c3-p4-n2 harmonic 60.249 103.170 # SOURCE3 1 - angle_coeff @angle:c3-p4-n3 harmonic 60.876 102.370 # SOURCE3 1 - angle_coeff @angle:c3-p4-n4 harmonic 57.893 99.570 # SOURCE3 1 - angle_coeff @angle:c3-p4-n harmonic 60.075 103.260 # SOURCE3 1 - angle_coeff @angle:c3-p4-na harmonic 58.423 117.670 # SOURCE3 5 19.0404 - angle_coeff @angle:c3-p4-nh harmonic 60.622 102.790 # SOURCE3 1 - angle_coeff @angle:c3-p4-no harmonic 58.960 99.800 # SOURCE3 3 0.2151 - angle_coeff @angle:c3-p4-o harmonic 59.565 115.670 # SOURCE3_SOURCE5 41 1.9882 - angle_coeff @angle:c3-p4-oh harmonic 62.836 98.560 # SOURCE3 2 0.4558 - angle_coeff @angle:c3-p4-os harmonic 63.080 98.010 # SOURCE3 2 0.0931 - angle_coeff @angle:c3-p4-p2 harmonic 56.813 109.270 # SOURCE3 1 - angle_coeff @angle:c3-p4-p3 harmonic 57.663 103.530 # SOURCE3 1 - angle_coeff @angle:c3-p4-p4 harmonic 61.536 102.120 # SOURCE3 1 - angle_coeff @angle:c3-p4-p5 harmonic 57.093 104.150 # SOURCE3 1 - angle_coeff @angle:c3-p4-sh harmonic 47.201 100.170 # SOURCE3 2 0.0815 - angle_coeff @angle:c3-p4-ss harmonic 47.127 101.190 # SOURCE3 1 - angle_coeff @angle:ca-p4-ca harmonic 46.528 107.770 # SOURCE3 1 - angle_coeff @angle:ca-p4-o harmonic 61.439 111.640 # SOURCE3 1 - angle_coeff @angle:cl-p4-cl harmonic 62.229 103.510 # SOURCE3 1 - angle_coeff @angle:cl-p4-o harmonic 66.762 116.530 # SOURCE3 2 - angle_coeff @angle:hp-p4-hp harmonic 27.316 99.210 # SOURCE3 4 6.4572 - angle_coeff @angle:hp-p4-n1 harmonic 45.702 99.910 # HF/6-31G* 1 - angle_coeff @angle:hp-p4-o harmonic 47.223 109.350 # SOURCE3 6 10.8284 - angle_coeff @angle:hp-p4-p3 harmonic 39.333 98.960 # SOURCE3 4 - angle_coeff @angle:hp-p4-s harmonic 30.046 110.240 # SOURCE3 4 4.1081 - angle_coeff @angle:i-p4-i harmonic 51.559 113.220 # SOURCE3 2 6.7916 - angle_coeff @angle:i-p4-o harmonic 59.585 110.220 # SOURCE3 4 9.7726 - angle_coeff @angle:n1-p4-n1 harmonic 81.177 100.610 # HF/6-31G* 1 - angle_coeff @angle:n1-p4-o harmonic 79.782 114.590 # HF/6-31G* 1 - angle_coeff @angle:n2-p4-n2 harmonic 78.358 102.540 # SOURCE3 1 - angle_coeff @angle:n2-p4-o harmonic 76.567 120.280 # SOURCE3 1 - angle_coeff @angle:n3-p4-o harmonic 79.727 113.270 # SOURCE3 1 - angle_coeff @angle:n4-p4-o harmonic 74.226 107.610 # SOURCE3 1 - angle_coeff @angle:na-p4-o harmonic 84.731 110.600 # SOURCE3 5 1.3133 - angle_coeff @angle:nh-p4-nh harmonic 82.137 95.300 # SOURCE3 1 - angle_coeff @angle:nh-p4-o harmonic 78.559 115.860 # SOURCE3 3 3.2712 - angle_coeff @angle:n-p4-o harmonic 77.006 117.990 # SOURCE3 1 - angle_coeff @angle:no-p4-o harmonic 73.956 114.690 # SOURCE3 3 0.1070 - angle_coeff @angle:oh-p4-oh harmonic 85.208 95.710 # SOURCE3 1 - angle_coeff @angle:o-p4-o harmonic 84.013 117.220 # SOURCE3 6 2.7792 - angle_coeff @angle:o-p4-oh harmonic 79.987 117.390 # SOURCE3 4 1.0083 - angle_coeff @angle:o-p4-os harmonic 80.383 116.670 # SOURCE3 4 0.6923 - angle_coeff @angle:o-p4-p2 harmonic 69.856 121.350 # SOURCE3 1 - angle_coeff @angle:o-p4-p3 harmonic 70.923 114.000 # SOURCE3 3 0.6663 - angle_coeff @angle:o-p4-p4 harmonic 75.914 116.430 # SOURCE3 1 - angle_coeff @angle:o-p4-p5 harmonic 71.622 109.760 # SOURCE3 1 - angle_coeff @angle:o-p4-s4 harmonic 54.866 112.190 # SOURCE3 1 - angle_coeff @angle:o-p4-s6 harmonic 54.029 113.890 # SOURCE3 1 - angle_coeff @angle:o-p4-s harmonic 57.277 112.780 # SOURCE3 2 - angle_coeff @angle:o-p4-sh harmonic 56.730 118.090 # SOURCE3 1 - angle_coeff @angle:os-p4-os harmonic 83.473 100.340 # SOURCE3 1 - angle_coeff @angle:o-p4-ss harmonic 57.476 116.140 # SOURCE3 4 1.0636 - angle_coeff @angle:p2-p4-p2 harmonic 73.236 110.710 # SOURCE3 1 - angle_coeff @angle:p3-p4-p3 harmonic 70.664 114.980 # SOURCE3 1 - angle_coeff @angle:p4-p4-p4 harmonic 79.664 107.380 # SOURCE3 1 - angle_coeff @angle:p5-p4-p5 harmonic 72.301 107.780 # SOURCE3 1 - angle_coeff @angle:s4-p4-s4 harmonic 46.168 96.240 # SOURCE3 1 - angle_coeff @angle:s6-p4-s6 harmonic 44.412 102.360 # SOURCE3 1 - angle_coeff @angle:sh-p4-sh harmonic 48.494 98.810 # SOURCE3 1 - angle_coeff @angle:s-p4-s harmonic 46.079 106.300 # SOURCE3 2 25.0119 - angle_coeff @angle:ss-p4-ss harmonic 47.422 104.410 # SOURCE3 1 - angle_coeff @angle:br-p5-br harmonic 51.952 103.380 # SOURCE3 1 - angle_coeff @angle:br-p5-o harmonic 59.322 114.650 # SOURCE3 3 1.0910 - angle_coeff @angle:br-p5-oh harmonic 62.204 102.920 # SOURCE3 4 0.5468 - angle_coeff @angle:c1-p5-c1 harmonic 49.058 102.890 # SOURCE3 1 - angle_coeff @angle:c1-p5-o harmonic 61.836 115.770 # SOURCE3 2 - angle_coeff @angle:c1-p5-oh harmonic 63.769 102.790 # SOURCE3 2 - angle_coeff @angle:c2-p5-c2 harmonic 45.370 106.560 # SOURCE3 1 - angle_coeff @angle:c2-p5-o harmonic 60.781 109.520 # SOURCE4_SOURCE5 15 2.0293 - angle_coeff @angle:c2-p5-oh harmonic 61.672 101.690 # SOURCE3 1 - angle_coeff @angle:c2-p5-os harmonic 63.109 97.120 # SOURCE3_SOURCE5 6 0.9178 - angle_coeff @angle:c3-p5-c3 harmonic 46.061 106.000 # SOURCE3_SOURCE5 107 1.6965 - angle_coeff @angle:c3-p5-hp harmonic 33.063 103.260 # SOURCE4_SOURCE5 20 1.3795 - angle_coeff @angle:c3-p5-n3 harmonic 60.649 104.400 # SOURCE3_SOURCE5 10 1.8148 - angle_coeff @angle:c3-p5-o harmonic 60.550 112.500 # SOURCE3 23 4.4203 - angle_coeff @angle:c3-p5-oh harmonic 61.886 102.690 # SOURCE3_SOURCE5 389 1.5370 - angle_coeff @angle:c3-p5-os harmonic 62.476 100.770 # SOURCE4 51 2.0928 - angle_coeff @angle:c3-p5-p4 harmonic 56.514 106.270 # SOURCE3 1 - angle_coeff @angle:c3-p5-s harmonic 46.672 114.400 # SOURCE3_SOURCE5 36 1.0844 - angle_coeff @angle:c3-p5-ss harmonic 45.854 105.940 # SOURCE3_SOURCE5 24 1.6358 - angle_coeff @angle:ca-p5-ca harmonic 46.780 107.900 # SOURCE3_SOURCE5 5 0.5519 - angle_coeff @angle:ca-p5-o harmonic 61.263 113.980 # SOURCE3 1 - angle_coeff @angle:ca-p5-oh harmonic 63.154 101.770 # SOURCE3 1 - angle_coeff @angle:ca-p5-os harmonic 62.551 103.750 # SOURCE3 1 - angle_coeff @angle:c-p5-c harmonic 45.421 104.160 # SOURCE3 1 - angle_coeff @angle:cl-p5-cl harmonic 62.172 103.700 # SOURCE2 1 - angle_coeff @angle:cl-p5-o harmonic 68.012 112.650 # SOURCE3_SOURCE5 7 1.0635 - angle_coeff @angle:cl-p5-oh harmonic 70.253 102.440 # SOURCE3 2 - angle_coeff @angle:c-p5-o harmonic 60.972 107.100 # SOURCE4_SOURCE5 37 0.4646 - angle_coeff @angle:c-p5-oh harmonic 61.112 102.120 # SOURCE3 1 - angle_coeff @angle:f-p5-f harmonic 92.407 92.220 # SOURCE2_SOURCE5 19 1.3661 - angle_coeff @angle:f-p5-o harmonic 85.135 112.070 # SOURCE4_SOURCE5 15 0.5195 - angle_coeff @angle:f-p5-oh harmonic 85.837 101.980 # SOURCE3 2 - angle_coeff @angle:f-p5-os harmonic 85.720 102.270 # SOURCE4_SOURCE5 16 1.0230 - angle_coeff @angle:f-p5-s harmonic 61.598 117.400 # SOURCE2 1 - angle_coeff @angle:hp-p5-hp harmonic 25.816 100.550 # SOURCE3_SOURCE5 11 0.5508 - angle_coeff @angle:hp-p5-n1 harmonic 46.858 101.320 # HF/6-31G* 1 - angle_coeff @angle:hp-p5-o harmonic 45.433 115.080 # SOURCE3_SOURCE5 27 1.7749 - angle_coeff @angle:hp-p5-oh harmonic 45.976 101.570 # SOURCE3_SOURCE5 16 1.3736 - angle_coeff @angle:hp-p5-s harmonic 31.882 119.200 # SOURCE2 1 - angle_coeff @angle:i-p5-i harmonic 48.013 107.170 # SOURCE3 1 - angle_coeff @angle:i-p5-o harmonic 52.148 115.930 # SOURCE3 3 0.0415 - angle_coeff @angle:i-p5-oh harmonic 55.980 102.260 # SOURCE3 4 1.9577 - angle_coeff @angle:n1-p5-n1 harmonic 86.407 101.550 # HF/6-31G* 1 - angle_coeff @angle:n1-p5-o harmonic 83.757 113.780 # HF/6-31G* 1 - angle_coeff @angle:n2-p5-n2 harmonic 82.960 106.340 # SOURCE3 1 - angle_coeff @angle:n2-p5-o harmonic 82.994 113.530 # SOURCE3 1 - angle_coeff @angle:n2-p5-oh harmonic 84.118 102.400 # SOURCE3 1 - angle_coeff @angle:n3-p5-n3 harmonic 80.585 103.370 # SOURCE4 47 2.1009 - angle_coeff @angle:n3-p5-nh harmonic 80.369 103.840 # SOURCE4_SOURCE5 11 1.8670 - angle_coeff @angle:n3-p5-o harmonic 80.416 114.640 # SOURCE4 76 2.2728 - angle_coeff @angle:n3-p5-oh harmonic 81.248 104.990 # SOURCE3_SOURCE5 18 0.6974 - angle_coeff @angle:n3-p5-os harmonic 82.342 102.230 # SOURCE4_SOURCE5 90 2.1717 - angle_coeff @angle:n3-p5-s harmonic 60.056 116.560 # SOURCE4_SOURCE5 28 0.9342 - angle_coeff @angle:n4-p5-n4 harmonic 73.942 102.200 # SOURCE3 1 - angle_coeff @angle:n4-p5-o harmonic 77.060 109.780 # SOURCE3 5 2.7519 - angle_coeff @angle:n4-p5-oh harmonic 79.407 98.480 # SOURCE3 6 0.4104 - angle_coeff @angle:n4-p5-os harmonic 81.044 94.550 # SOURCE3 2 - angle_coeff @angle:na-p5-na harmonic 76.550 108.570 # SOURCE3 1 - angle_coeff @angle:na-p5-o harmonic 79.422 113.430 # SOURCE3 11 0.8968 - angle_coeff @angle:na-p5-oh harmonic 81.176 102.070 # SOURCE3 16 1.4144 - angle_coeff @angle:na-p5-os harmonic 80.790 103.060 # SOURCE3 4 0.7463 - angle_coeff @angle:nh-p5-nh harmonic 82.064 99.510 # SOURCE3 1 - angle_coeff @angle:nh-p5-o harmonic 80.296 114.860 # SOURCE3_SOURCE5 11 1.6006 - angle_coeff @angle:nh-p5-oh harmonic 82.027 102.910 # SOURCE3_SOURCE5 6 0.9034 - angle_coeff @angle:nh-p5-os harmonic 81.134 105.200 # SOURCE3_SOURCE5 6 2.0688 - angle_coeff @angle:n-p5-n3 harmonic 79.065 104.310 # SOURCE4_SOURCE5 28 1.2397 - angle_coeff @angle:n-p5-n harmonic 78.462 103.090 # SOURCE3 1 - angle_coeff @angle:n-p5-o harmonic 79.797 112.180 # SOURCE4_SOURCE5 14 1.5068 - angle_coeff @angle:n-p5-oh harmonic 80.973 102.440 # SOURCE3 4 0.0999 - angle_coeff @angle:no-p5-no harmonic 76.253 95.680 # SOURCE3 1 - angle_coeff @angle:no-p5-o harmonic 75.912 112.750 # SOURCE3 4 3.3684 - angle_coeff @angle:no-p5-oh harmonic 78.162 101.350 # SOURCE3 2 - angle_coeff @angle:no-p5-os harmonic 78.031 101.700 # SOURCE3 4 0.0565 - angle_coeff @angle:n-p5-os harmonic 81.763 100.480 # SOURCE3 2 - angle_coeff @angle:oh-p5-oh harmonic 83.590 102.690 # SOURCE3_SOURCE5 359 1.1644 - angle_coeff @angle:oh-p5-os harmonic 83.902 101.940 # SOURCE3_SOURCE5 591 1.1251 - angle_coeff @angle:oh-p5-p2 harmonic 75.094 103.530 # SOURCE3 1 - angle_coeff @angle:oh-p5-p3 harmonic 74.007 103.830 # SOURCE3 13 0.4303 - angle_coeff @angle:oh-p5-p4 harmonic 74.032 101.790 # SOURCE3 1 - angle_coeff @angle:oh-p5-p5 harmonic 80.103 100.450 # SOURCE3 1 - angle_coeff @angle:oh-p5-s4 harmonic 61.903 103.240 # SOURCE3 1 - angle_coeff @angle:oh-p5-s6 harmonic 62.438 101.480 # SOURCE3 1 - angle_coeff @angle:oh-p5-s harmonic 62.070 111.300 # SOURCE3_SOURCE5 8 1.1112 - angle_coeff @angle:oh-p5-sh harmonic 61.449 101.410 # SOURCE3 2 - angle_coeff @angle:oh-p5-ss harmonic 59.814 104.090 # SOURCE3_SOURCE5 23 1.4682 - angle_coeff @angle:o-p5-o harmonic 85.510 115.800 # SOURCE3 17 5.7902 - angle_coeff @angle:o-p5-oh harmonic 81.901 115.210 # SOURCE4_SOURCE5 1716 1.3221 - angle_coeff @angle:o-p5-os harmonic 81.819 115.460 # SOURCE3_SOURCE5 843 2.3835 - angle_coeff @angle:o-p5-p2 harmonic 71.892 114.600 # SOURCE3 1 - angle_coeff @angle:o-p5-p3 harmonic 70.584 115.480 # SOURCE3 9 2.1084 - angle_coeff @angle:o-p5-p4 harmonic 70.090 114.660 # SOURCE3 1 - angle_coeff @angle:o-p5-p5 harmonic 76.354 113.440 # SOURCE3 1 - angle_coeff @angle:o-p5-s4 harmonic 60.725 110.230 # SOURCE3 1 - angle_coeff @angle:o-p5-s6 harmonic 60.311 111.750 # SOURCE3 1 - angle_coeff @angle:o-p5-s harmonic 61.702 116.940 # SOURCE3 3 2.9506 - angle_coeff @angle:o-p5-sh harmonic 58.488 114.560 # SOURCE3 3 1.7645 - angle_coeff @angle:os-p5-os harmonic 83.949 101.840 # SOURCE4_SOURCE5 608 1.9896 - angle_coeff @angle:os-p5-p3 harmonic 74.065 103.670 # SOURCE3 2 - angle_coeff @angle:os-p5-p5 harmonic 78.545 104.480 # SOURCE3 1 - angle_coeff @angle:os-p5-s4 harmonic 62.122 102.520 # SOURCE3 1 - angle_coeff @angle:os-p5-s6 harmonic 62.313 101.890 # SOURCE3 1 - angle_coeff @angle:o-p5-ss harmonic 57.641 114.340 # SOURCE3_SOURCE5 37 1.7416 - angle_coeff @angle:os-p5-s harmonic 60.508 117.130 # SOURCE4_SOURCE5 200 0.8203 - angle_coeff @angle:os-p5-sh harmonic 61.258 102.050 # SOURCE3_SOURCE5 7 0.5915 - angle_coeff @angle:os-p5-ss harmonic 60.283 102.480 # SOURCE4_SOURCE5 70 1.4633 - angle_coeff @angle:p2-p5-p2 harmonic 74.412 107.140 # SOURCE3 1 - angle_coeff @angle:p3-p5-p3 harmonic 73.965 105.230 # SOURCE3 3 5.1024 - angle_coeff @angle:p4-p5-p4 harmonic 74.460 101.620 # SOURCE3 1 - angle_coeff @angle:p5-p5-p5 harmonic 76.997 112.720 # SOURCE3 1 - angle_coeff @angle:s6-p5-s6 harmonic 48.731 105.180 # SOURCE3 1 - angle_coeff @angle:sh-p5-sh harmonic 47.889 104.560 # SOURCE3 1 - angle_coeff @angle:sh-p5-ss harmonic 46.903 107.130 # SOURCE3 1 - angle_coeff @angle:s-p5-s harmonic 49.342 114.130 # SOURCE3 1 - angle_coeff @angle:ss-p5-ss harmonic 45.986 109.610 # SOURCE3 1 - angle_coeff @angle:cd-pc-n harmonic 66.016 90.800 # SOURCE3 3 2.3423 - angle_coeff @angle:cd-pc-na harmonic 66.396 90.180 # SOURCE3 81 2.7619 - angle_coeff @angle:cc-pd-n harmonic 66.016 90.800 # SOURCE3 3 - angle_coeff @angle:cc-pd-na harmonic 66.396 90.180 # SOURCE3 81 - angle_coeff @angle:c2-pe-ca harmonic 49.088 101.440 # SOURCE3 3 0.7177 - angle_coeff @angle:c2-pe-ce harmonic 48.888 103.010 # SOURCE3 4 1.4470 - angle_coeff @angle:c2-pe-cg harmonic 51.641 104.030 # SOURCE3 3 3.8740 - angle_coeff @angle:c2-pe-n2 harmonic 69.448 94.140 # SOURCE3 1 - angle_coeff @angle:c2-pe-ne harmonic 64.662 98.700 # SOURCE3 12 5.3383 - angle_coeff @angle:c2-pe-o harmonic 63.086 115.160 # SOURCE3 2 0.0149 - angle_coeff @angle:c2-pe-p2 harmonic 65.232 107.820 # SOURCE3 1 - angle_coeff @angle:c2-pe-pe harmonic 61.668 102.990 # SOURCE3 9 8.2860 - angle_coeff @angle:c2-pe-px harmonic 65.444 97.370 # SOURCE3 4 0.6655 - angle_coeff @angle:c2-pe-py harmonic 65.200 96.710 # SOURCE3 4 1.2755 - angle_coeff @angle:c2-pe-s harmonic 51.862 111.160 # SOURCE3 2 - angle_coeff @angle:c2-pe-sx harmonic 48.622 95.110 # SOURCE3 4 0.2676 - angle_coeff @angle:c2-pe-sy harmonic 47.698 95.560 # SOURCE3 2 0.0462 - angle_coeff @angle:ca-pe-n2 harmonic 63.263 102.030 # SOURCE3 1 - angle_coeff @angle:ca-pe-o harmonic 62.025 106.880 # SOURCE3 2 0.0018 - angle_coeff @angle:ca-pe-p2 harmonic 65.219 100.790 # SOURCE3 1 - angle_coeff @angle:ca-pe-pf harmonic 61.993 99.700 # SOURCE3 2 - angle_coeff @angle:ca-pe-s harmonic 50.574 107.930 # SOURCE3 1 - angle_coeff @angle:c-pe-c2 harmonic 48.762 97.300 # SOURCE3 3 0.0335 - angle_coeff @angle:ce-pe-n2 harmonic 64.000 100.550 # SOURCE3 1 - angle_coeff @angle:ce-pe-o harmonic 62.134 107.440 # SOURCE3 1 - angle_coeff @angle:ce-pe-p2 harmonic 65.808 99.560 # SOURCE3 1 - angle_coeff @angle:ce-pe-s harmonic 51.312 105.540 # SOURCE3 1 - angle_coeff @angle:cg-pe-n2 harmonic 68.416 101.790 # SOURCE3 1 - angle_coeff @angle:cg-pe-o harmonic 66.891 107.620 # SOURCE3 1 - angle_coeff @angle:cg-pe-p2 harmonic 67.155 104.680 # SOURCE3 2 5.1435 - angle_coeff @angle:cg-pe-s harmonic 53.387 108.600 # SOURCE3 4 2.6981 - angle_coeff @angle:n2-pe-n2 harmonic 85.418 108.140 # SOURCE3 1 - angle_coeff @angle:n2-pe-ne harmonic 80.952 106.800 # SOURCE3 6 4.5981 - angle_coeff @angle:n2-pe-o harmonic 83.198 115.390 # SOURCE3 1 - angle_coeff @angle:n2-pe-p2 harmonic 82.679 111.600 # SOURCE3 1 - angle_coeff @angle:n2-pe-pe harmonic 76.187 109.400 # SOURCE3 1 - angle_coeff @angle:n2-pe-px harmonic 78.660 110.300 # SOURCE3 3 6.0548 - angle_coeff @angle:n2-pe-py harmonic 84.653 93.680 # SOURCE3 1 - angle_coeff @angle:n2-pe-s harmonic 66.247 114.840 # SOURCE3 3 3.6512 - angle_coeff @angle:n2-pe-sx harmonic 60.809 97.830 # SOURCE3 1 - angle_coeff @angle:n2-pe-sy harmonic 59.570 98.140 # SOURCE3 1 - angle_coeff @angle:ne-pe-o harmonic 80.037 110.240 # SOURCE3 3 3.8478 - angle_coeff @angle:ne-pe-p2 harmonic 82.546 104.480 # SOURCE3 2 7.1207 - angle_coeff @angle:ne-pe-s harmonic 65.116 109.190 # SOURCE3 5 3.6708 - angle_coeff @angle:o-pe-o harmonic 82.114 119.960 # SOURCE3 1 - angle_coeff @angle:o-pe-p2 harmonic 81.980 114.230 # SOURCE3 1 - angle_coeff @angle:o-pe-pe harmonic 66.057 145.960 # SOURCE3 1 - angle_coeff @angle:o-pe-px harmonic 81.034 104.370 # SOURCE3 1 - angle_coeff @angle:o-pe-py harmonic 80.312 104.490 # SOURCE3 1 - angle_coeff @angle:o-pe-s harmonic 65.783 117.420 # SOURCE3 2 0.0426 - angle_coeff @angle:o-pe-sx harmonic 58.314 106.590 # SOURCE3 1 - angle_coeff @angle:o-pe-sy harmonic 57.621 105.040 # SOURCE3 1 - angle_coeff @angle:p2-pe-pe harmonic 85.030 98.240 # SOURCE3 1 - angle_coeff @angle:p2-pe-px harmonic 83.137 108.280 # SOURCE3 2 6.2959 - angle_coeff @angle:p2-pe-py harmonic 81.676 110.870 # SOURCE3 3 8.1645 - angle_coeff @angle:p2-pe-s harmonic 68.307 111.280 # SOURCE3 1 - angle_coeff @angle:p2-pe-sx harmonic 65.549 95.730 # SOURCE3 1 - angle_coeff @angle:p2-pe-sy harmonic 64.541 95.950 # SOURCE3 1 - angle_coeff @angle:pe-pe-s harmonic 64.452 107.910 # SOURCE3 2 1.5577 - angle_coeff @angle:px-pe-s harmonic 66.458 107.620 # SOURCE3 2 3.7266 - angle_coeff @angle:py-pe-s harmonic 65.679 108.730 # SOURCE3 3 5.3201 - angle_coeff @angle:s-pe-s harmonic 43.414 178.440 # SOURCE3 1 - angle_coeff @angle:s-pe-sx harmonic 48.826 108.320 # SOURCE3 2 3.0318 - angle_coeff @angle:s-pe-sy harmonic 48.370 106.930 # SOURCE3 1 - angle_coeff @angle:c2-pf-ca harmonic 49.088 101.440 # SOURCE3 3 - angle_coeff @angle:c2-pf-cf harmonic 48.888 103.010 # SOURCE3 4 - angle_coeff @angle:c2-pf-ch harmonic 51.641 104.030 # SOURCE3 3 - angle_coeff @angle:c2-pf-n2 harmonic 69.448 94.140 # SOURCE3 1 - angle_coeff @angle:c2-pf-nf harmonic 64.662 98.700 # SOURCE3 12 - angle_coeff @angle:c2-pf-o harmonic 63.086 115.160 # SOURCE3 2 - angle_coeff @angle:c2-pf-p2 harmonic 65.232 107.820 # SOURCE3 1 - angle_coeff @angle:c2-pf-pf harmonic 61.668 102.990 # SOURCE3 9 - angle_coeff @angle:c2-pf-px harmonic 65.444 97.370 # SOURCE3 4 - angle_coeff @angle:c2-pf-py harmonic 65.200 96.710 # SOURCE3 4 - angle_coeff @angle:c2-pf-s harmonic 51.862 111.160 # SOURCE3 2 - angle_coeff @angle:c2-pf-sx harmonic 48.622 95.110 # SOURCE3 4 - angle_coeff @angle:c2-pf-sy harmonic 47.698 95.560 # SOURCE3 2 - angle_coeff @angle:ca-pf-n2 harmonic 63.263 102.030 # SOURCE3 1 - angle_coeff @angle:ca-pf-o harmonic 62.025 106.880 # SOURCE3 2 - angle_coeff @angle:ca-pf-p2 harmonic 65.219 100.790 # SOURCE3 1 - angle_coeff @angle:ca-pf-pe harmonic 61.993 99.700 # SOURCE3 2 - angle_coeff @angle:ca-pf-s harmonic 50.574 107.930 # SOURCE3 1 - angle_coeff @angle:c-pf-c2 harmonic 48.762 97.300 # SOURCE3 3 - angle_coeff @angle:cf-pf-n2 harmonic 64.000 100.550 # SOURCE3 1 - angle_coeff @angle:cf-pf-o harmonic 62.134 107.440 # SOURCE3 1 - angle_coeff @angle:cf-pf-p2 harmonic 65.808 99.560 # SOURCE3 1 - angle_coeff @angle:cf-pf-s harmonic 51.312 105.540 # SOURCE3 1 - angle_coeff @angle:ch-pf-n2 harmonic 68.416 101.790 # SOURCE3 1 - angle_coeff @angle:ch-pf-o harmonic 66.891 107.620 # SOURCE3 1 - angle_coeff @angle:ch-pf-p2 harmonic 67.155 104.680 # SOURCE3 2 - angle_coeff @angle:ch-pf-s harmonic 53.387 108.600 # SOURCE3 4 - angle_coeff @angle:n2-pf-n2 harmonic 85.418 108.140 # SOURCE3 1 - angle_coeff @angle:n2-pf-nf harmonic 80.952 106.800 # SOURCE3 6 - angle_coeff @angle:n2-pf-o harmonic 83.198 115.390 # SOURCE3 1 - angle_coeff @angle:n2-pf-p2 harmonic 82.679 111.600 # SOURCE3 1 - angle_coeff @angle:n2-pf-pf harmonic 76.187 109.400 # SOURCE3 1 - angle_coeff @angle:n2-pf-px harmonic 78.660 110.300 # SOURCE3 3 - angle_coeff @angle:n2-pf-py harmonic 84.653 93.680 # SOURCE3 1 - angle_coeff @angle:n2-pf-s harmonic 66.247 114.840 # SOURCE3 3 - angle_coeff @angle:n2-pf-sx harmonic 60.809 97.830 # SOURCE3 1 - angle_coeff @angle:n2-pf-sy harmonic 59.570 98.140 # SOURCE3 1 - angle_coeff @angle:nf-pf-o harmonic 80.037 110.240 # SOURCE3 3 - angle_coeff @angle:nf-pf-p2 harmonic 82.546 104.480 # SOURCE3 2 - angle_coeff @angle:nf-pf-s harmonic 65.116 109.190 # SOURCE3 5 - angle_coeff @angle:o-pf-o harmonic 82.114 119.960 # SOURCE3 1 - angle_coeff @angle:o-pf-p2 harmonic 81.980 114.230 # SOURCE3 1 - angle_coeff @angle:o-pf-pf harmonic 66.057 145.960 # SOURCE3 1 - angle_coeff @angle:o-pf-px harmonic 81.034 104.370 # SOURCE3 1 - angle_coeff @angle:o-pf-py harmonic 80.312 104.490 # SOURCE3 1 - angle_coeff @angle:o-pf-s harmonic 65.783 117.420 # SOURCE3 2 - angle_coeff @angle:o-pf-sx harmonic 58.314 106.590 # SOURCE3 1 - angle_coeff @angle:o-pf-sy harmonic 57.621 105.040 # SOURCE3 1 - angle_coeff @angle:p2-pf-pf harmonic 85.030 98.240 # SOURCE3 1 - angle_coeff @angle:p2-pf-px harmonic 83.137 108.280 # SOURCE3 2 - angle_coeff @angle:p2-pf-py harmonic 81.676 110.870 # SOURCE3 3 - angle_coeff @angle:p2-pf-s harmonic 68.307 111.280 # SOURCE3 1 - angle_coeff @angle:p2-pf-sx harmonic 65.549 95.730 # SOURCE3 1 - angle_coeff @angle:p2-pf-sy harmonic 64.541 95.950 # SOURCE3 1 - angle_coeff @angle:pf-pf-s harmonic 64.452 107.910 # SOURCE3 2 - angle_coeff @angle:px-pf-s harmonic 66.458 107.620 # SOURCE3 2 - angle_coeff @angle:py-pf-s harmonic 65.679 108.730 # SOURCE3 3 - angle_coeff @angle:s-pf-s harmonic 43.414 178.440 # SOURCE3 1 - angle_coeff @angle:s-pf-sx harmonic 48.826 108.320 # SOURCE3 2 - angle_coeff @angle:s-pf-sy harmonic 48.370 106.930 # SOURCE3 1 - angle_coeff @angle:c3-px-ca harmonic 46.648 104.790 # SOURCE3 1 - angle_coeff @angle:c3-px-ce harmonic 46.683 104.860 # SOURCE3 4 0.6354 - angle_coeff @angle:c3-px-cf harmonic 46.683 104.860 # SOURCE3 4 - angle_coeff @angle:c3-px-ne harmonic 60.976 102.460 # SOURCE3 7 1.8685 - angle_coeff @angle:c3-px-nf harmonic 60.976 102.460 # SOURCE3 7 - angle_coeff @angle:c3-px-o harmonic 60.307 113.790 # SOURCE3_SOURCE5 33 4.2352 - angle_coeff @angle:c3-px-pe harmonic 61.145 105.730 # SOURCE3 10 4.4059 - angle_coeff @angle:c3-px-pf harmonic 61.145 105.730 # SOURCE3 10 - angle_coeff @angle:c3-px-py harmonic 58.192 103.110 # SOURCE3 3 0.8680 - angle_coeff @angle:c3-px-sx harmonic 45.492 99.550 # SOURCE3 1 - angle_coeff @angle:c3-px-sy harmonic 44.530 103.410 # SOURCE3 1 - angle_coeff @angle:ca-px-ca harmonic 46.837 104.150 # SOURCE3 2 3.6168 - angle_coeff @angle:ca-px-o harmonic 62.137 107.500 # SOURCE3 5 5.7355 - angle_coeff @angle:c-px-c3 harmonic 46.307 101.720 # SOURCE3 1 - angle_coeff @angle:ce-px-ce harmonic 46.926 104.210 # SOURCE3 1 - angle_coeff @angle:ce-px-o harmonic 60.493 113.790 # SOURCE3 6 0.3877 - angle_coeff @angle:cf-px-cf harmonic 46.926 104.210 # SOURCE3 1 - angle_coeff @angle:cf-px-o harmonic 60.493 113.790 # SOURCE3 6 - angle_coeff @angle:c-px-o harmonic 58.294 114.470 # SOURCE3 1 - angle_coeff @angle:ne-px-ne harmonic 79.109 103.220 # SOURCE3 2 0.6807 - angle_coeff @angle:ne-px-o harmonic 79.281 114.130 # SOURCE3 11 8.9737 - angle_coeff @angle:nf-px-nf harmonic 79.109 103.220 # SOURCE3 2 - angle_coeff @angle:nf-px-o harmonic 79.281 114.130 # SOURCE3 11 - angle_coeff @angle:o-px-pe harmonic 76.837 116.500 # SOURCE3 12 8.2925 - angle_coeff @angle:o-px-pf harmonic 76.837 116.500 # SOURCE3 12 - angle_coeff @angle:o-px-py harmonic 71.388 114.200 # SOURCE3 5 1.7165 - angle_coeff @angle:o-px-sx harmonic 54.930 112.810 # SOURCE3 3 0.8799 - angle_coeff @angle:o-px-sy harmonic 54.586 113.540 # SOURCE3 3 0.5010 - angle_coeff @angle:pe-px-pe harmonic 79.592 110.710 # SOURCE3 1 - angle_coeff @angle:pf-px-pf harmonic 79.592 110.710 # SOURCE3 1 - angle_coeff @angle:py-px-py harmonic 73.550 107.780 # SOURCE3 1 - angle_coeff @angle:sx-px-sx harmonic 46.354 96.240 # SOURCE3 1 - angle_coeff @angle:sy-px-sy harmonic 44.807 102.360 # SOURCE3 1 - angle_coeff @angle:c3-py-n4 harmonic 57.271 103.830 # SOURCE3 4 - angle_coeff @angle:c3-py-na harmonic 59.344 106.890 # SOURCE3 2 - angle_coeff @angle:c3-py-o harmonic 59.442 116.680 # SOURCE3_SOURCE5 22 1.9051 - angle_coeff @angle:c3-py-oh harmonic 62.641 100.160 # SOURCE3 2 - angle_coeff @angle:c3-py-os harmonic 61.038 105.390 # SOURCE3 1 - angle_coeff @angle:c3-py-px harmonic 57.225 106.270 # SOURCE3 2 - angle_coeff @angle:c3-py-py harmonic 56.530 109.830 # SOURCE3_SOURCE5 16 1.4525 - angle_coeff @angle:c3-py-sx harmonic 43.696 106.360 # SOURCE3 4 - angle_coeff @angle:ca-py-ca harmonic 46.314 107.550 # SOURCE3 1 - angle_coeff @angle:ca-py-o harmonic 60.635 114.330 # SOURCE3_SOURCE5 20 1.3895 - angle_coeff @angle:ca-py-oh harmonic 62.332 102.870 # SOURCE4_SOURCE5 16 1.4519 - angle_coeff @angle:ca-py-os harmonic 62.763 101.360 # SOURCE3_SOURCE5 12 1.6676 - angle_coeff @angle:c-py-c3 harmonic 44.799 110.360 # SOURCE3 1 - angle_coeff @angle:c-py-c harmonic 45.772 104.200 # SOURCE3 1 - angle_coeff @angle:ce-py-ce harmonic 46.806 106.540 # SOURCE3 1 - angle_coeff @angle:ce-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 17 2.0725 - angle_coeff @angle:ce-py-oh harmonic 61.997 104.770 # SOURCE3 6 2.1852 - angle_coeff @angle:ce-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571 - angle_coeff @angle:cf-py-cf harmonic 46.806 106.540 # SOURCE3 1 - angle_coeff @angle:cf-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 12 1.5779 - angle_coeff @angle:cf-py-oh harmonic 61.997 104.770 # SOURCE3 6 - angle_coeff @angle:cf-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571 - angle_coeff @angle:c-py-o harmonic 59.457 114.000 # SOURCE3_SOURCE5 17 1.4765 - angle_coeff @angle:c-py-oh harmonic 61.100 103.220 # SOURCE3_SOURCE5 16 1.4543 - angle_coeff @angle:c-py-os harmonic 62.044 100.010 # SOURCE3_SOURCE5 14 3.2269 - angle_coeff @angle:n3-py-ne harmonic 79.409 108.760 # SOURCE4_SOURCE5 30 1.0660 - angle_coeff @angle:n4-py-o harmonic 72.867 115.580 # SOURCE3 4 - angle_coeff @angle:n4-py-py harmonic 98.929 55.100 # SOURCE3 4 - angle_coeff @angle:na-py-o harmonic 76.532 122.400 # SOURCE3 2 - angle_coeff @angle:na-py-py harmonic 105.838 50.880 # SOURCE3 2 - angle_coeff @angle:ne-py-ne harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083 - angle_coeff @angle:ne-py-o harmonic 82.910 113.210 # SOURCE3 15 3.8894 - angle_coeff @angle:ne-py-oh harmonic 83.005 104.700 # SOURCE3 26 2.7513 - angle_coeff @angle:ne-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881 - angle_coeff @angle:nf-py-nf harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083 - angle_coeff @angle:nf-py-o harmonic 82.910 113.210 # SOURCE3 15 - angle_coeff @angle:nf-py-oh harmonic 83.005 104.700 # SOURCE3 26 - angle_coeff @angle:nf-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881 - angle_coeff @angle:oh-py-oh harmonic 83.937 101.680 # SOURCE3_SOURCE5 49 1.9218 - angle_coeff @angle:oh-py-pe harmonic 79.277 104.840 # SOURCE3 22 2.0337 - angle_coeff @angle:oh-py-pf harmonic 79.277 104.840 # SOURCE3 22 - angle_coeff @angle:oh-py-px harmonic 74.246 104.300 # SOURCE3 8 1.2772 - angle_coeff @angle:oh-py-py harmonic 76.047 100.450 # SOURCE3 6 - angle_coeff @angle:oh-py-sx harmonic 57.417 100.940 # SOURCE3 4 - angle_coeff @angle:oh-py-sy harmonic 59.053 101.470 # SOURCE3 6 0.2490 - angle_coeff @angle:o-py-oh harmonic 81.623 115.830 # SOURCE3_SOURCE5 105 1.8918 - angle_coeff @angle:o-py-os harmonic 81.496 115.990 # SOURCE3_SOURCE5 47 1.2146 - angle_coeff @angle:o-py-pe harmonic 76.936 114.560 # SOURCE3 12 3.6114 - angle_coeff @angle:o-py-pf harmonic 76.936 114.560 # SOURCE3 12 - angle_coeff @angle:o-py-px harmonic 72.318 111.370 # SOURCE3 5 0.3803 - angle_coeff @angle:o-py-py harmonic 69.944 120.430 # SOURCE3 16 6.0629 - angle_coeff @angle:os-py-os harmonic 83.760 101.820 # SOURCE3_SOURCE5 27 1.5502 - angle_coeff @angle:os-py-py harmonic 74.513 104.590 # SOURCE3_SOURCE5 5 0.4023 - angle_coeff @angle:os-py-sx harmonic 56.596 103.860 # SOURCE3 2 - angle_coeff @angle:os-py-sy harmonic 58.853 102.120 # SOURCE3 2 - angle_coeff @angle:o-py-sx harmonic 53.190 118.560 # SOURCE3 7 6.2976 - angle_coeff @angle:o-py-sy harmonic 56.689 111.710 # SOURCE3 5 1.1937 - angle_coeff @angle:pe-py-pe harmonic 80.108 107.140 # SOURCE3 1 - angle_coeff @angle:pf-py-pf harmonic 80.108 107.140 # SOURCE3 1 - angle_coeff @angle:py-py-py harmonic 72.354 112.700 # SOURCE3 1 - angle_coeff @angle:py-py-sx harmonic 75.004 61.540 # SOURCE3 4 - angle_coeff @angle:sy-py-sy harmonic 45.561 105.170 # SOURCE3 1 - angle_coeff @angle:c1-s2-o harmonic 94.269 117.250 # SOURCE3 1 - angle_coeff @angle:c2-s2-n2 harmonic 98.098 110.840 # SOURCE3 1 - angle_coeff @angle:c2-s2-o harmonic 94.864 114.700 # SOURCE2 1 - angle_coeff @angle:cl-s2-n1 harmonic 92.974 117.700 # SOURCE2 1 - angle_coeff @angle:f-s2-n1 harmonic 122.911 116.900 # SOURCE2 1 - angle_coeff @angle:n1-s2-o harmonic 127.997 108.460 # HF/6-31G* 1 - angle_coeff @angle:n2-s2-o harmonic 117.918 121.200 # SOURCE2 2 0.8000 - angle_coeff @angle:o-s2-o harmonic 118.448 116.170 # SOURCE3 1 - angle_coeff @angle:o-s2-s harmonic 91.358 118.300 # SOURCE2 1 - angle_coeff @angle:s-s2-s harmonic 74.776 115.040 # SOURCE3 1 - angle_coeff @angle:br-s4-br harmonic 74.689 98.020 # SOURCE3 1 - angle_coeff @angle:br-s4-c3 harmonic 72.437 92.980 # SOURCE3 1 - angle_coeff @angle:br-s4-o harmonic 84.014 112.070 # SOURCE3 1 - angle_coeff @angle:c1-s4-c1 harmonic 77.086 93.550 # SOURCE3 1 - angle_coeff @angle:c1-s4-o harmonic 94.436 110.360 # SOURCE3 2 - angle_coeff @angle:c2-s4-c2 harmonic 73.133 102.290 # SOURCE3 1 - angle_coeff @angle:c2-s4-c3 harmonic 74.359 94.950 # SOURCE3 1 - angle_coeff @angle:c2-s4-o harmonic 95.340 107.090 # SOURCE3 1 - angle_coeff @angle:c3-s4-c3 harmonic 72.538 96.120 # SOURCE3_SOURCE5 72 1.2506 - angle_coeff @angle:c3-s4-ca harmonic 73.801 95.000 # SOURCE3 1 - angle_coeff @angle:c3-s4-f harmonic 99.956 91.700 # SOURCE3 1 - angle_coeff @angle:c3-s4-hs harmonic 53.159 90.600 # SOURCE3 1 - angle_coeff @angle:c3-s4-i harmonic 64.204 90.530 # SOURCE3 1 - angle_coeff @angle:c3-s4-n2 harmonic 98.749 90.590 # SOURCE3 1 - angle_coeff @angle:c3-s4-n3 harmonic 92.849 95.770 # SOURCE3_SOURCE5 10 1.8721 - angle_coeff @angle:c3-s4-n harmonic 92.379 96.070 # SOURCE3 4 1.0354 - angle_coeff @angle:c3-s4-n4 harmonic 88.918 92.470 # SOURCE3 1 - angle_coeff @angle:c3-s4-na harmonic 93.247 93.070 # SOURCE3 10 1.8813 - angle_coeff @angle:c3-s4-nh harmonic 92.347 97.080 # SOURCE3 1 - angle_coeff @angle:c3-s4-no harmonic 89.712 89.530 # SOURCE3 1 - angle_coeff @angle:c3-s4-o harmonic 92.851 106.710 # SOURCE3_SOURCE5 233 1.1391 - angle_coeff @angle:c3-s4-oh harmonic 97.024 90.280 # SOURCE4_SOURCE5 21 0.2709 - angle_coeff @angle:c3-s4-os harmonic 97.226 90.060 # SOURCE3 4 0.4484 - angle_coeff @angle:c3-s4-p2 harmonic 91.018 94.370 # SOURCE3 1 - angle_coeff @angle:c3-s4-p3 harmonic 93.042 96.540 # SOURCE3 4 1.3634 - angle_coeff @angle:c3-s4-p4 harmonic 87.791 97.400 # SOURCE3 1 - angle_coeff @angle:c3-s4-p5 harmonic 93.163 99.180 # SOURCE3 1 - angle_coeff @angle:c3-s4-s4 harmonic 75.465 89.500 # SOURCE3 1 - angle_coeff @angle:c3-s4-s harmonic 71.946 98.720 # SOURCE3 2 0.0185 - angle_coeff @angle:c3-s4-s6 harmonic 72.311 97.480 # SOURCE3 1 - angle_coeff @angle:c3-s4-sh harmonic 71.328 94.660 # SOURCE3 1 - angle_coeff @angle:c3-s4-ss harmonic 71.131 95.310 # SOURCE3 3 1.4101 - angle_coeff @angle:ca-s4-ca harmonic 74.616 95.210 # SOURCE3 1 - angle_coeff @angle:ca-s4-o harmonic 94.489 106.630 # SOURCE3 1 - angle_coeff @angle:c-s4-c3 harmonic 72.142 95.070 # SOURCE3 1 - angle_coeff @angle:c-s4-c harmonic 74.707 86.830 # SOURCE3 1 - angle_coeff @angle:cl-s4-cl harmonic 92.643 97.680 # SOURCE3 1 - angle_coeff @angle:cl-s4-o harmonic 100.538 108.340 # SOURCE3 2 - angle_coeff @angle:c-s4-o harmonic 91.597 106.170 # SOURCE3 1 - angle_coeff @angle:cx-s4-cx harmonic 102.278 48.800 # SOURCE2 1 - angle_coeff @angle:cx-s4-o harmonic 91.767 110.000 # SOURCE2 1 - angle_coeff @angle:f-s4-f harmonic 137.119 92.710 # SOURCE2 3 0.1490 - angle_coeff @angle:f-s4-o harmonic 129.265 106.810 # SOURCE2 2 0.0100 - angle_coeff @angle:f-s4-s harmonic 90.806 107.500 # SOURCE2 1 - angle_coeff @angle:hs-s4-hs harmonic 42.707 87.000 # SOURCE3 2 0.0202 - angle_coeff @angle:hs-s4-n1 harmonic 72.280 90.510 # HF/6-31G* 1 - angle_coeff @angle:hs-s4-o harmonic 69.666 110.270 # SOURCE3 5 0.1908 - angle_coeff @angle:i-s4-i harmonic 68.021 97.290 # SOURCE3 1 - angle_coeff @angle:i-s4-o harmonic 69.889 113.910 # SOURCE3 1 - angle_coeff @angle:n1-s4-n1 harmonic 127.594 94.020 # HF/6-31G* 1 - angle_coeff @angle:n1-s4-o harmonic 122.838 110.090 # HF/6-31G* 1 - angle_coeff @angle:n2-s4-n2 harmonic 133.526 90.170 # SOURCE3 1 - angle_coeff @angle:n2-s4-o harmonic 126.113 107.570 # SOURCE3 1 - angle_coeff @angle:n3-s4-n3 harmonic 121.849 91.190 # SOURCE3 1 - angle_coeff @angle:n3-s4-o harmonic 117.831 110.430 # SOURCE3_SOURCE5 13 1.9165 - angle_coeff @angle:n4-s4-n4 harmonic 106.426 94.610 # SOURCE3 1 - angle_coeff @angle:n4-s4-o harmonic 110.589 104.910 # SOURCE3 3 0.4370 - angle_coeff @angle:na-s4-na harmonic 112.128 103.100 # SOURCE3 1 - angle_coeff @angle:na-s4-o harmonic 116.397 109.750 # SOURCE3 10 2.6919 - angle_coeff @angle:nh-s4-nh harmonic 121.527 92.240 # SOURCE3 1 - angle_coeff @angle:nh-s4-o harmonic 119.657 107.540 # SOURCE3 3 0.0401 - angle_coeff @angle:n-s4-n harmonic 120.832 91.300 # SOURCE3 1 - angle_coeff @angle:n-s4-o harmonic 118.814 107.440 # SOURCE3_SOURCE5 9 1.2433 - angle_coeff @angle:no-s4-no harmonic 111.990 83.400 # SOURCE3 1 - angle_coeff @angle:no-s4-o harmonic 110.173 103.580 # SOURCE3 3 1.5109 - angle_coeff @angle:oh-s4-oh harmonic 120.174 100.340 # SOURCE3 1 - angle_coeff @angle:o-s4-o harmonic 127.045 114.110 # SOURCE3_SOURCE5 14 2.6371 - angle_coeff @angle:o-s4-oh harmonic 120.725 110.100 # SOURCE4_SOURCE5 30 0.8834 - angle_coeff @angle:o-s4-os harmonic 121.937 108.220 # SOURCE3_SOURCE5 19 1.5128 - angle_coeff @angle:o-s4-p2 harmonic 110.606 106.770 # SOURCE3 1 - angle_coeff @angle:o-s4-p3 harmonic 115.784 106.510 # SOURCE3 8 4.0943 - angle_coeff @angle:o-s4-p4 harmonic 109.471 103.360 # SOURCE3 1 - angle_coeff @angle:o-s4-p5 harmonic 123.827 96.950 # SOURCE3 1 - angle_coeff @angle:o-s4-s4 harmonic 91.337 104.550 # SOURCE3 1 - angle_coeff @angle:o-s4-s harmonic 88.312 112.220 # SOURCE3 4 2.8682 - angle_coeff @angle:o-s4-s6 harmonic 92.094 102.840 # SOURCE3 1 - angle_coeff @angle:o-s4-sh harmonic 86.714 107.510 # SOURCE3 3 0.7511 - angle_coeff @angle:os-s4-os harmonic 124.379 94.070 # SOURCE3_SOURCE5 7 2.3843 - angle_coeff @angle:o-s4-ss harmonic 86.001 109.490 # SOURCE3 5 1.8509 - angle_coeff @angle:p2-s4-p2 harmonic 118.888 92.620 # SOURCE3 1 - angle_coeff @angle:p3-s4-p3 harmonic 122.725 95.710 # SOURCE3 2 1.2239 - angle_coeff @angle:p5-s4-p5 harmonic 126.784 93.860 # SOURCE3 1 - angle_coeff @angle:s4-s4-s4 harmonic 77.030 90.170 # SOURCE3 1 - angle_coeff @angle:s4-s4-s6 harmonic 77.030 90.170 # SOURCE3 1 - angle_coeff @angle:s6-s4-s6 harmonic 75.638 93.520 # SOURCE3 1 - angle_coeff @angle:sh-s4-sh harmonic 69.229 102.760 # SOURCE3 1 - angle_coeff @angle:sh-s4-ss harmonic 69.301 102.640 # SOURCE3 1 - angle_coeff @angle:s-s4-s harmonic 70.495 108.080 # SOURCE3 1 - angle_coeff @angle:ss-s4-ss harmonic 71.889 95.470 # SOURCE3 1 - angle_coeff @angle:br-s6-br harmonic 77.581 101.570 # SOURCE3 1 - angle_coeff @angle:br-s6-c3 harmonic 73.519 98.990 # SOURCE3 1 - angle_coeff @angle:br-s6-f harmonic 94.581 100.600 # SOURCE2 1 - angle_coeff @angle:br-s6-o harmonic 90.691 107.580 # SOURCE3 6 0.3000 - angle_coeff @angle:c1-s6-c1 harmonic 75.601 99.990 # SOURCE3 1 - angle_coeff @angle:c1-s6-o harmonic 97.406 107.980 # SOURCE3_SOURCE5 7 0.4450 - angle_coeff @angle:c2-s6-c2 harmonic 72.969 102.750 # SOURCE3 1 - angle_coeff @angle:c2-s6-c3 harmonic 71.521 104.050 # SOURCE3 1 - angle_coeff @angle:c2-s6-o harmonic 96.507 106.580 # SOURCE3 1 - angle_coeff @angle:c3-s6-c3 harmonic 70.681 103.830 # SOURCE3_SOURCE5 74 2.0698 - angle_coeff @angle:c3-s6-ca harmonic 71.693 103.170 # SOURCE3 1 - angle_coeff @angle:c3-s6-cy harmonic 73.114 94.680 # SOURCE4_SOURCE5 19 0.4776 - angle_coeff @angle:c3-s6-f harmonic 98.119 95.900 # SOURCE3_SOURCE5 9 2.4171 - angle_coeff @angle:c3-s6-hs harmonic 51.078 100.620 # SOURCE3 1 - angle_coeff @angle:c3-s6-i harmonic 61.761 97.740 # SOURCE3 1 - angle_coeff @angle:c3-s6-n2 harmonic 90.421 112.480 # SOURCE4_SOURCE5 27 1.7086 - angle_coeff @angle:c3-s6-n3 harmonic 92.504 101.970 # SOURCE4_SOURCE5 162 1.1030 - angle_coeff @angle:c3-s6-n harmonic 90.797 103.440 # SOURCE3_SOURCE5 15 0.8616 - angle_coeff @angle:c3-s6-n4 harmonic 87.728 99.400 # SOURCE3 3 0.4695 - angle_coeff @angle:c3-s6-na harmonic 90.979 102.810 # SOURCE3 10 3.1256 - angle_coeff @angle:c3-s6-nh harmonic 90.894 104.320 # SOURCE4_SOURCE5 92 1.5234 - angle_coeff @angle:c3-s6-no harmonic 86.016 99.570 # SOURCE3 1 - angle_coeff @angle:c3-s6-o harmonic 93.703 108.610 # SOURCE3_SOURCE5 1062 1.0758 - angle_coeff @angle:c3-s6-oh harmonic 94.842 98.740 # SOURCE4_SOURCE5 121 0.7363 - angle_coeff @angle:c3-s6-os harmonic 96.240 96.420 # SOURCE4_SOURCE5 70 0.5868 - angle_coeff @angle:c3-s6-p2 harmonic 86.273 106.470 # SOURCE3 1 - angle_coeff @angle:c3-s6-p3 harmonic 90.571 103.400 # SOURCE3 3 0.8516 - angle_coeff @angle:c3-s6-p4 harmonic 84.641 104.120 # SOURCE3 1 - angle_coeff @angle:c3-s6-p5 harmonic 91.629 103.460 # SOURCE3 1 - angle_coeff @angle:c3-s6-s4 harmonic 72.386 98.100 # SOURCE3 1 - angle_coeff @angle:c3-s6-s harmonic 71.088 104.500 # SOURCE3 1 - angle_coeff @angle:c3-s6-s6 harmonic 71.006 101.950 # SOURCE3 1 - angle_coeff @angle:c3-s6-sh harmonic 70.399 101.840 # SOURCE3 1 - angle_coeff @angle:c3-s6-ss harmonic 69.952 102.470 # SOURCE3 3 1.7451 - angle_coeff @angle:ca-s6-ca harmonic 72.567 103.080 # SOURCE3 1 - angle_coeff @angle:ca-s6-o harmonic 97.373 104.090 # SOURCE4_SOURCE5 137 0.5743 - angle_coeff @angle:c-s6-c3 harmonic 70.322 101.240 # SOURCE3 1 - angle_coeff @angle:c-s6-c harmonic 69.677 99.820 # SOURCE3 1 - angle_coeff @angle:cc-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 24 0.8201 - angle_coeff @angle:cl-s6-cl harmonic 90.995 101.250 # SOURCE3 1 - angle_coeff @angle:cl-s6-f harmonic 105.577 99.000 # SOURCE2 1 - angle_coeff @angle:cl-s6-o harmonic 101.239 107.520 # SOURCE3_SOURCE5 6 0.2106 - angle_coeff @angle:c-s6-o harmonic 91.492 107.970 # SOURCE3 1 - angle_coeff @angle:c-s6-os harmonic 91.455 102.120 # SOURCE3 1 - angle_coeff @angle:cx-s6-cx harmonic 101.683 54.700 # SOURCE2 1 - angle_coeff @angle:cy-s6-o harmonic 91.172 110.520 # SOURCE4_SOURCE5 71 0.9427 - angle_coeff @angle:f-s6-f harmonic 137.577 89.710 # SOURCE2_SOURCE5 22 1.8574 - angle_coeff @angle:f-s6-o harmonic 130.197 106.540 # SOURCE3_SOURCE5 7 0.0793 - angle_coeff @angle:hs-s6-hs harmonic 40.502 99.020 # SOURCE3 2 0.0595 - angle_coeff @angle:hs-s6-n1 harmonic 77.206 97.270 # HF/6-31G* 1 - angle_coeff @angle:hs-s6-o harmonic 72.305 107.680 # SOURCE3_SOURCE5 17 0.0882 - angle_coeff @angle:i-s6-i harmonic 67.346 99.250 # SOURCE3 1 - angle_coeff @angle:i-s6-o harmonic 70.931 108.820 # SOURCE3_SOURCE5 6 0.6545 - angle_coeff @angle:n1-s6-n1 harmonic 147.507 95.520 # HF/6-31G* 1 - angle_coeff @angle:n1-s6-o harmonic 137.179 107.520 # HF/6-31G* 1 - angle_coeff @angle:n2-s6-n2 harmonic 132.302 98.610 # SOURCE3 1 - angle_coeff @angle:n2-s6-o harmonic 124.131 119.100 # SOURCE3_SOURCE5 11 3.0533 - angle_coeff @angle:n2-s6-oh harmonic 123.655 106.960 # SOURCE3 2 - angle_coeff @angle:n2-s6-os harmonic 126.381 103.250 # SOURCE3 1 - angle_coeff @angle:n3-s6-n3 harmonic 123.034 98.440 # SOURCE4_SOURCE5 16 0.3984 - angle_coeff @angle:n3-s6-o harmonic 124.794 107.430 # SOURCE3_SOURCE5 319 1.1452 - angle_coeff @angle:n3-s6-os harmonic 124.070 99.660 # SOURCE4_SOURCE5 27 0.8063 - angle_coeff @angle:n4-s6-n4 harmonic 105.682 101.850 # SOURCE3 1 - angle_coeff @angle:n4-s6-o harmonic 115.123 102.920 # SOURCE3 10 1.5434 - angle_coeff @angle:na-s6-na harmonic 119.677 98.040 # SOURCE3 1 - angle_coeff @angle:na-s6-o harmonic 123.180 105.820 # SOURCE3_SOURCE5 31 0.6987 - angle_coeff @angle:nh-s6-nh harmonic 123.669 94.560 # SOURCE3 1 - angle_coeff @angle:nh-s6-o harmonic 123.651 107.210 # SOURCE3_SOURCE5 106 1.3795 - angle_coeff @angle:n-s6-n harmonic 116.385 104.160 # SOURCE3 1 - angle_coeff @angle:n-s6-o harmonic 122.694 107.020 # SOURCE3_SOURCE5 63 1.7044 - angle_coeff @angle:no-s6-no harmonic 107.924 91.630 # SOURCE3 1 - angle_coeff @angle:no-s6-o harmonic 109.649 107.430 # SOURCE3 6 1.5494 - angle_coeff @angle:n-s6-os harmonic 122.468 99.230 # SOURCE4_SOURCE5 10 0.9794 - angle_coeff @angle:oh-s6-oh harmonic 124.674 100.340 # SOURCE3 6 0.0076 - angle_coeff @angle:oh-s6-os harmonic 127.394 96.810 # SOURCE4_SOURCE5 74 0.8201 - angle_coeff @angle:oh-s6-p2 harmonic 108.695 109.670 # SOURCE3 2 - angle_coeff @angle:o-s6-o harmonic 128.200 120.050 # SOURCE4_SOURCE5 971 1.8153 - angle_coeff @angle:o-s6-oh harmonic 126.323 108.050 # SOURCE3_SOURCE5 306 0.8954 - angle_coeff @angle:o-s6-os harmonic 126.629 108.560 # SOURCE3_SOURCE5 346 1.4469 - angle_coeff @angle:o-s6-p2 harmonic 111.304 106.610 # SOURCE3 1 - angle_coeff @angle:o-s6-p3 harmonic 116.333 107.070 # SOURCE3 22 1.0550 - angle_coeff @angle:o-s6-p4 harmonic 107.389 105.670 # SOURCE3 1 - angle_coeff @angle:o-s6-p5 harmonic 118.512 106.640 # SOURCE3 1 - angle_coeff @angle:o-s6-s4 harmonic 90.199 107.850 # SOURCE3 1 - angle_coeff @angle:o-s6-s harmonic 90.887 110.290 # SOURCE3 6 2.2405 - angle_coeff @angle:o-s6-s6 harmonic 90.953 106.070 # SOURCE3 1 - angle_coeff @angle:o-s6-sh harmonic 89.506 106.810 # SOURCE3 6 0.6292 - angle_coeff @angle:os-s6-os harmonic 126.643 98.700 # SOURCE3 1 - angle_coeff @angle:o-s6-ss harmonic 88.847 107.430 # SOURCE3 10 1.1423 - angle_coeff @angle:p3-s6-p3 harmonic 114.939 110.170 # SOURCE3 4 5.3678 - angle_coeff @angle:p5-s6-p5 harmonic 120.162 104.490 # SOURCE3 1 - angle_coeff @angle:s4-s6-s4 harmonic 72.429 101.990 # SOURCE3 1 - angle_coeff @angle:s4-s6-s6 harmonic 77.030 90.170 # SOURCE3 1 - angle_coeff @angle:s6-s6-s6 harmonic 71.972 103.290 # SOURCE3 1 - angle_coeff @angle:sh-s6-sh harmonic 69.961 106.430 # SOURCE3 1 - angle_coeff @angle:sh-s6-ss harmonic 71.071 102.640 # SOURCE3 1 - angle_coeff @angle:s-s6-s harmonic 71.394 109.340 # SOURCE3 1 - angle_coeff @angle:ss-s6-ss harmonic 71.189 101.820 # SOURCE3 1 - angle_coeff @angle:br-sh-hs harmonic 49.791 95.640 # SOURCE3 1 - angle_coeff @angle:c1-sh-hs harmonic 55.580 95.990 # calculated_based_on_C#C-SH 0 - angle_coeff @angle:c2-sh-hs harmonic 52.778 96.790 # SOURCE4_SOURCE5 12 0.5703 - angle_coeff @angle:c3-sh-hs harmonic 51.361 96.400 # SOURCE3_SOURCE5 191 0.6428 - angle_coeff @angle:ca-sh-hs harmonic 53.161 95.500 # SOURCE4_SOURCE5 44 0.8350 - angle_coeff @angle:cc-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 23 1.3099 - angle_coeff @angle:c-sh-hs harmonic 53.042 94.470 # SOURCE3_SOURCE5 41 0.9733 - angle_coeff @angle:f-sh-hs harmonic 71.420 96.500 # SOURCE3 1 - angle_coeff @angle:hs-sh-hs harmonic 42.155 93.000 # SOURCE3_SOURCE5 3 0.4777 - angle_coeff @angle:hs-sh-i harmonic 44.148 96.440 # SOURCE3 1 - angle_coeff @angle:hs-sh-n1 harmonic 72.794 93.510 # HF/6-31G* 1 - angle_coeff @angle:hs-sh-n2 harmonic 67.814 95.820 # SOURCE3 5 3.1495 - angle_coeff @angle:hs-sh-n harmonic 68.213 95.590 # SOURCE3 4 3.9065 - angle_coeff @angle:hs-sh-n3 harmonic 67.725 95.980 # SOURCE3 3 1.1735 - angle_coeff @angle:hs-sh-n4 harmonic 66.458 93.130 # SOURCE3 3 0.1675 - angle_coeff @angle:hs-sh-na harmonic 67.804 97.380 # SOURCE3 9 1.0223 - angle_coeff @angle:hs-sh-nh harmonic 66.944 101.110 # SOURCE3 1 - angle_coeff @angle:hs-sh-no harmonic 66.751 92.930 # SOURCE3 1 - angle_coeff @angle:hs-sh-o harmonic 67.503 109.230 # SOURCE3 2 0.0068 - angle_coeff @angle:hs-sh-oh harmonic 68.281 98.640 # SOURCE3 2 0.0605 - angle_coeff @angle:hs-sh-os harmonic 69.115 98.150 # SOURCE3 3 0.1661 - angle_coeff @angle:hs-sh-p2 harmonic 66.084 99.120 # SOURCE3 10 5.4110 - angle_coeff @angle:hs-sh-p3 harmonic 62.144 95.810 # SOURCE3 3 0.4396 - angle_coeff @angle:hs-sh-p4 harmonic 63.188 94.220 # SOURCE3 4 0.7605 - angle_coeff @angle:hs-sh-p5 harmonic 64.112 94.520 # SOURCE3 3 0.5589 - angle_coeff @angle:hs-sh-s harmonic 47.237 102.870 # SOURCE3 2 - angle_coeff @angle:hs-sh-s4 harmonic 48.513 92.160 # SOURCE3 3 1.6519 - angle_coeff @angle:hs-sh-s6 harmonic 49.509 93.830 # SOURCE3 3 1.2561 - angle_coeff @angle:hs-sh-sh harmonic 49.372 99.070 # SOURCE3 2 - angle_coeff @angle:hs-sh-ss harmonic 49.131 99.170 # SOURCE3 3 0.2457 - angle_coeff @angle:br-ss-br harmonic 77.455 102.920 # SOURCE3 1 - angle_coeff @angle:br-ss-c3 harmonic 73.438 99.030 # SOURCE3 1 - angle_coeff @angle:c1-ss-c1 harmonic 77.701 98.300 # SOURCE2 1 - angle_coeff @angle:c1-ss-c3 harmonic 72.838 101.860 # SOURCE2_SOURCE5 24 1.0923 - angle_coeff @angle:c2-ss-c2 harmonic 75.153 99.560 # SOURCE3 1 - angle_coeff @angle:c2-ss-c3 harmonic 72.568 100.370 # SOURCE4 100 2.3280 - angle_coeff @angle:c2-ss-cy harmonic 76.860 88.910 # SOURCE4_SOURCE5 51 0.4794 - angle_coeff @angle:c2-ss-n2 harmonic 92.922 106.760 # SOURCE3 1 - angle_coeff @angle:c2-ss-na harmonic 93.759 100.510 # SOURCE3 6 6.9702 - angle_coeff @angle:c2-ss-os harmonic 100.020 89.760 # SOURCE3 1 - angle_coeff @angle:c2-ss-ss harmonic 75.743 92.260 # SOURCE3 1 - angle_coeff @angle:c3-ss-c3 harmonic 71.051 99.240 # SOURCE3_SOURCE5 443 1.3973 - angle_coeff @angle:c3-ss-ca harmonic 71.145 102.100 # SOURCE4_SOURCE5 393 1.3148 - angle_coeff @angle:c3-ss-cc harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668 - angle_coeff @angle:c3-ss-cd harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668 - angle_coeff @angle:c3-ss-cl harmonic 80.033 99.400 # SOURCE2 1 - angle_coeff @angle:c3-ss-cy harmonic 72.699 94.270 # SOURCE4_SOURCE5 150 0.4649 - angle_coeff @angle:c3-ss-f harmonic 95.769 97.490 # SOURCE3 1 - angle_coeff @angle:c3-ss-i harmonic 67.953 100.000 # SOURCE3 1 - angle_coeff @angle:c3-ss-n1 harmonic 94.433 98.440 # HF/6-31G* 1 - angle_coeff @angle:c3-ss-n2 harmonic 94.643 96.080 # SOURCE3_SOURCE5 11 1.2317 - angle_coeff @angle:c3-ss-n3 harmonic 91.857 98.830 # SOURCE3 3 0.2909 - angle_coeff @angle:c3-ss-n harmonic 91.130 100.300 # SOURCE3 4 0.6579 - angle_coeff @angle:c3-ss-n4 harmonic 90.288 97.790 # SOURCE3 3 0.2002 - angle_coeff @angle:c3-ss-na harmonic 92.714 96.590 # SOURCE3_SOURCE5 21 1.0132 - angle_coeff @angle:c3-ss-nh harmonic 91.350 100.630 # SOURCE3 1 - angle_coeff @angle:c3-ss-no harmonic 89.523 98.620 # SOURCE3 1 - angle_coeff @angle:c3-ss-o harmonic 92.362 106.990 # SOURCE3_SOURCE5 11 1.0097 - angle_coeff @angle:c3-ss-oh harmonic 92.897 98.280 # SOURCE3 2 1.4326 - angle_coeff @angle:c3-ss-os harmonic 92.581 98.210 # SOURCE3 4 1.7097 - angle_coeff @angle:c3-ss-p2 harmonic 95.479 98.410 # SOURCE3 8 0.9454 - angle_coeff @angle:c3-ss-p3 harmonic 90.885 98.700 # SOURCE3 3 0.0356 - angle_coeff @angle:c3-ss-p4 harmonic 91.629 98.160 # SOURCE3 4 0.1361 - angle_coeff @angle:c3-ss-p5 harmonic 90.364 100.060 # SOURCE4_SOURCE5 62 1.0141 - angle_coeff @angle:c3-ss-s4 harmonic 70.640 96.370 # SOURCE3 3 0.0202 - angle_coeff @angle:c3-ss-s harmonic 70.410 101.900 # SOURCE3 1 - angle_coeff @angle:c3-ss-s6 harmonic 71.595 96.760 # SOURCE3 3 1.5680 - angle_coeff @angle:c3-ss-sh harmonic 70.887 101.930 # SOURCE3 1 - angle_coeff @angle:c3-ss-ss harmonic 70.258 103.390 # SOURCE4_SOURCE5 237 1.0715 - angle_coeff @angle:ca-ss-ca harmonic 73.541 98.830 # SOURCE4_SOURCE5 225 1.3938 - angle_coeff @angle:ca-ss-cc harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779 - angle_coeff @angle:ca-ss-cd harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779 - angle_coeff @angle:ca-ss-cl harmonic 80.234 101.050 # SOURCE3 1 - angle_coeff @angle:ca-ss-n harmonic 97.427 90.990 # SOURCE3_SOURCE5 5 0.5202 - angle_coeff @angle:ca-ss-na harmonic 93.087 99.320 # SOURCE3 1 - angle_coeff @angle:ca-ss-nc harmonic 97.913 94.760 # SOURCE3 1 - angle_coeff @angle:ca-ss-nd harmonic 97.913 94.760 # SOURCE3 1 - angle_coeff @angle:ca-ss-ss harmonic 70.425 105.130 # SOURCE4_SOURCE5 69 1.0007 - angle_coeff @angle:c-ss-c2 harmonic 76.536 92.430 # SOURCE3 1 - angle_coeff @angle:c-ss-c3 harmonic 71.828 99.160 # SOURCE3_SOURCE5 108 1.2072 - angle_coeff @angle:c-ss-c harmonic 71.820 101.400 # SOURCE3 1 - angle_coeff @angle:c-ss-cc harmonic 75.135 94.890 # SOURCE4_SOURCE5 32 1.7205 - angle_coeff @angle:cc-ss-cc harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043 - angle_coeff @angle:cc-ss-cd harmonic 77.807 90.760 # SOURCE4_SOURCE5 157 1.7485 - angle_coeff @angle:cc-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175 - angle_coeff @angle:cc-ss-na harmonic 93.760 99.330 # SOURCE3 18 - angle_coeff @angle:cc-ss-nc harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563 - angle_coeff @angle:cc-ss-os harmonic 94.746 98.810 # SOURCE3 2 2.1583 - angle_coeff @angle:cc-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858 - angle_coeff @angle:cd-ss-cd harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043 - angle_coeff @angle:cd-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175 - angle_coeff @angle:cd-ss-na harmonic 93.760 99.330 # SOURCE3 18 2.5847 - angle_coeff @angle:cd-ss-nd harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563 - angle_coeff @angle:cd-ss-os harmonic 94.746 98.810 # SOURCE3 2 - angle_coeff @angle:cd-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858 - angle_coeff @angle:cl-ss-cl harmonic 90.057 103.370 # SOURCE3 1 - angle_coeff @angle:cx-ss-cx harmonic 102.217 48.300 # SOURCE2 1 - angle_coeff @angle:f-ss-f harmonic 129.659 98.300 # SOURCE2 1 - angle_coeff @angle:f-ss-ss harmonic 90.124 108.300 # SOURCE2 1 - angle_coeff @angle:i-ss-i harmonic 72.646 106.290 # SOURCE3 1 - angle_coeff @angle:n1-ss-n1 harmonic 128.766 96.960 # HF/6-31G* 1 - angle_coeff @angle:n2-ss-n2 harmonic 125.325 96.750 # SOURCE3 1 - angle_coeff @angle:n3-ss-n3 harmonic 117.075 102.340 # SOURCE3 1 - angle_coeff @angle:n4-ss-n4 harmonic 111.994 101.190 # SOURCE3 1 - angle_coeff @angle:na-ss-na harmonic 116.207 102.810 # SOURCE3 1 - angle_coeff @angle:nc-ss-nc harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000 - angle_coeff @angle:nd-ss-nd harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000 - angle_coeff @angle:nh-ss-nh harmonic 114.991 107.890 # SOURCE3 1 - angle_coeff @angle:n-ss-n harmonic 116.487 103.100 # SOURCE3 1 - angle_coeff @angle:no-ss-no harmonic 108.247 106.430 # SOURCE3 1 - angle_coeff @angle:oh-ss-oh harmonic 118.444 104.250 # SOURCE3 1 - angle_coeff @angle:o-ss-o harmonic 124.036 119.300 # SOURCE2 1 - angle_coeff @angle:o-ss-p5 harmonic 114.305 106.410 # SOURCE3 1 - angle_coeff @angle:o-ss-s6 harmonic 89.483 105.390 # SOURCE3 1 - angle_coeff @angle:os-ss-os harmonic 118.047 102.990 # SOURCE3 1 - angle_coeff @angle:o-ss-ss harmonic 88.228 112.700 # SOURCE2 1 - angle_coeff @angle:p2-ss-p2 harmonic 127.760 99.520 # SOURCE3 1 - angle_coeff @angle:p3-ss-p3 harmonic 117.165 101.670 # SOURCE3 1 - angle_coeff @angle:p5-ss-p5 harmonic 126.593 87.370 # SOURCE3_SOURCE5 11 1.2491 - angle_coeff @angle:s4-ss-s4 harmonic 71.661 96.080 # SOURCE3 1 - angle_coeff @angle:s4-ss-s6 harmonic 70.568 101.260 # SOURCE3 1 - angle_coeff @angle:s6-ss-s6 harmonic 71.193 101.810 # SOURCE3 1 - angle_coeff @angle:sh-ss-sh harmonic 70.979 107.540 # SOURCE3 1 - angle_coeff @angle:sh-ss-ss harmonic 71.215 106.530 # SOURCE3 1 - angle_coeff @angle:s-ss-s harmonic 67.904 115.040 # SOURCE3 1 - angle_coeff @angle:ss-ss-ss harmonic 70.653 107.930 # SOURCE4_SOURCE5 72 1.6368 - angle_coeff @angle:c3-sx-ca harmonic 72.223 96.640 # SOURCE4_SOURCE5 41 0.4942 - angle_coeff @angle:c3-sx-cc harmonic 73.054 95.180 # SOURCE4_SOURCE5 41 0.6549 - angle_coeff @angle:c3-sx-ce harmonic 72.861 95.290 # SOURCE3_SOURCE5 10 0.5723 - angle_coeff @angle:c3-sx-cf harmonic 72.861 95.290 # SOURCE3_SOURCE5 7 0.8172 - angle_coeff @angle:c3-sx-ne harmonic 93.362 90.060 # SOURCE3 5 1.9627 - angle_coeff @angle:c3-sx-nf harmonic 93.362 90.060 # SOURCE3 5 - angle_coeff @angle:c3-sx-o harmonic 91.942 107.520 # SOURCE3_SOURCE5 84 0.7996 - angle_coeff @angle:c3-sx-pe harmonic 91.537 94.320 # SOURCE3 7 0.5547 - angle_coeff @angle:c3-sx-pf harmonic 91.537 94.320 # SOURCE3 7 - angle_coeff @angle:c3-sx-px harmonic 88.346 96.460 # SOURCE3 3 1.3351 - angle_coeff @angle:c3-sx-py harmonic 88.211 95.670 # SOURCE3 1 - angle_coeff @angle:c3-sx-sx harmonic 67.226 91.470 # SOURCE3 4 1.9919 - angle_coeff @angle:c3-sx-sy harmonic 68.899 95.470 # SOURCE3 3 2.8422 - angle_coeff @angle:ca-sx-ca harmonic 72.893 95.750 # SOURCE3_SOURCE5 14 1.8607 - angle_coeff @angle:ca-sx-o harmonic 92.722 107.150 # SOURCE4_SOURCE5 86 0.9103 - angle_coeff @angle:c-sx-c3 harmonic 72.536 92.710 # SOURCE3 3 0.3095 - angle_coeff @angle:c-sx-c harmonic 74.104 86.850 # SOURCE3 1 - angle_coeff @angle:cc-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 45 1.5594 - angle_coeff @angle:ce-sx-ce harmonic 73.461 94.960 # SOURCE3 1 - angle_coeff @angle:ce-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 27 0.8358 - angle_coeff @angle:cf-sx-cf harmonic 73.461 94.960 # SOURCE3 1 - angle_coeff @angle:cf-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 22 0.9547 - angle_coeff @angle:c-sx-o harmonic 90.915 106.170 # SOURCE3 5 0.9477 - angle_coeff @angle:ne-sx-ne harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815 - angle_coeff @angle:ne-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 13 1.0385 - angle_coeff @angle:nf-sx-nf harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815 - angle_coeff @angle:nf-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 6 0.5536 - angle_coeff @angle:o-sx-pe harmonic 111.805 106.430 # SOURCE3 9 2.8345 - angle_coeff @angle:o-sx-pf harmonic 111.805 106.430 # SOURCE3 9 - angle_coeff @angle:o-sx-px harmonic 109.143 104.770 # SOURCE3 3 1.9810 - angle_coeff @angle:o-sx-py harmonic 106.155 109.130 # SOURCE3 7 5.6840 - angle_coeff @angle:o-sx-sx harmonic 79.764 104.650 # SOURCE3 6 3.0524 - angle_coeff @angle:o-sx-sy harmonic 85.123 103.410 # SOURCE3 5 0.9618 - angle_coeff @angle:pe-sx-pe harmonic 120.095 92.620 # SOURCE3 1 - angle_coeff @angle:pf-sx-pf harmonic 120.095 92.620 # SOURCE3 1 - angle_coeff @angle:py-sx-py harmonic 133.313 69.230 # SOURCE3 3 17.4143 - angle_coeff @angle:sx-sx-sx harmonic 69.059 84.900 # SOURCE3 1 - angle_coeff @angle:sy-sx-sy harmonic 69.768 93.520 # SOURCE3 1 - angle_coeff @angle:c3-sy-ca harmonic 70.945 103.930 # SOURCE4_SOURCE5 136 0.4172 - angle_coeff @angle:c3-sy-cc harmonic 71.767 101.950 # SOURCE4_SOURCE5 32 1.4362 - angle_coeff @angle:c3-sy-ce harmonic 71.136 103.530 # SOURCE3_SOURCE5 11 1.3594 - angle_coeff @angle:c3-sy-cf harmonic 71.136 103.530 # SOURCE3_SOURCE5 8 1.7429 - angle_coeff @angle:c3-sy-ne harmonic 92.368 102.190 # SOURCE3_SOURCE5 11 3.1966 - angle_coeff @angle:c3-sy-nf harmonic 92.368 102.190 # SOURCE3_SOURCE5 6 2.3703 - angle_coeff @angle:c3-sy-o harmonic 93.792 107.850 # SOURCE3_SOURCE5 283 0.5690 - angle_coeff @angle:c3-sy-pe harmonic 85.480 106.030 # SOURCE3 6 2.6117 - angle_coeff @angle:c3-sy-pf harmonic 85.480 106.030 # SOURCE3 6 - angle_coeff @angle:c3-sy-px harmonic 85.416 103.620 # SOURCE3 3 0.7078 - angle_coeff @angle:c3-sy-py harmonic 87.474 103.390 # SOURCE3 3 0.4563 - angle_coeff @angle:c3-sy-sx harmonic 66.097 104.640 # SOURCE3 3 4.6276 - angle_coeff @angle:c3-sy-sy harmonic 67.466 100.780 # SOURCE3 4 1.1633 - angle_coeff @angle:ca-sy-ca harmonic 71.127 104.440 # SOURCE4_SOURCE5 55 1.7845 - angle_coeff @angle:ca-sy-cc harmonic 71.045 105.090 # SOURCE4_SOURCE5 10 0.3628 - angle_coeff @angle:ca-sy-n3 harmonic 92.241 102.440 # SOURCE4_SOURCE5 407 1.1038 - angle_coeff @angle:ca-sy-n harmonic 90.479 105.370 # SOURCE4_SOURCE5 122 1.2203 - angle_coeff @angle:ca-sy-ne harmonic 92.539 103.010 # SOURCE4_SOURCE5 36 2.1672 - angle_coeff @angle:ca-sy-nh harmonic 90.475 105.500 # SOURCE4_SOURCE5 205 1.5936 - angle_coeff @angle:ca-sy-o harmonic 94.276 108.350 # SOURCE3_SOURCE5 1362 0.6985 - angle_coeff @angle:ca-sy-oh harmonic 93.834 101.300 # SOURCE4_SOURCE5 94 0.8210 - angle_coeff @angle:ca-sy-os harmonic 96.750 92.980 # SOURCE3 1 - angle_coeff @angle:c-sy-c3 harmonic 70.399 101.250 # SOURCE3 3 1.1850 - angle_coeff @angle:c-sy-c harmonic 69.867 99.810 # SOURCE3 1 - angle_coeff @angle:cc-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689 - angle_coeff @angle:cc-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911 - angle_coeff @angle:cd-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689 - angle_coeff @angle:cd-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 12 0.2429 - angle_coeff @angle:cd-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911 - angle_coeff @angle:ce-sy-ce harmonic 71.811 102.780 # SOURCE3 1 - angle_coeff @angle:ce-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 66 0.9753 - angle_coeff @angle:cf-sy-cf harmonic 71.811 102.780 # SOURCE3 1 - angle_coeff @angle:cf-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 56 1.0516 - angle_coeff @angle:c-sy-o harmonic 91.740 107.480 # SOURCE3_SOURCE5 16 0.7996 - angle_coeff @angle:n2-sy-o harmonic 121.876 123.530 # SOURCE4 6 1.2388 - angle_coeff @angle:n3-sy-ne harmonic 120.039 101.930 # SOURCE4_SOURCE5 15 1.4395 - angle_coeff @angle:n3-sy-o harmonic 123.426 107.130 # SOURCE4_SOURCE5 863 1.1609 - angle_coeff @angle:na-sy-na harmonic 119.379 98.040 # SOURCE3 1 - angle_coeff @angle:nc-sy-nc harmonic 132.584 98.040 # SOURCE3 2 - angle_coeff @angle:nd-sy-nd harmonic 132.584 98.040 # SOURCE3 2 - angle_coeff @angle:ne-sy-ne harmonic 122.921 98.620 # SOURCE3 1 - angle_coeff @angle:ne-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 101 1.9902 - angle_coeff @angle:nf-sy-nf harmonic 122.921 98.620 # SOURCE3 1 - angle_coeff @angle:nf-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 87 1.9451 - angle_coeff @angle:nh-sy-o harmonic 123.056 106.230 # SOURCE4_SOURCE5 319 1.7353 - angle_coeff @angle:n-sy-o harmonic 122.195 107.540 # SOURCE4_SOURCE5 155 1.8699 - angle_coeff @angle:o-sy-o harmonic 126.375 121.410 # SOURCE3_SOURCE5 734 0.8526 - angle_coeff @angle:o-sy-oh harmonic 125.990 106.680 # SOURCE3_SOURCE5 166 0.5588 - angle_coeff @angle:o-sy-os harmonic 123.063 107.520 # SOURCE4_SOURCE5 38 1.6656 - angle_coeff @angle:o-sy-pe harmonic 109.504 106.900 # SOURCE3 12 1.4524 - angle_coeff @angle:o-sy-pf harmonic 109.504 106.900 # SOURCE3 12 - angle_coeff @angle:o-sy-px harmonic 108.122 106.170 # SOURCE3 6 0.7059 - angle_coeff @angle:o-sy-py harmonic 111.153 106.670 # SOURCE3 10 0.6478 - angle_coeff @angle:o-sy-sx harmonic 83.961 106.330 # SOURCE3 10 2.0456 - angle_coeff @angle:o-sy-sy harmonic 84.205 106.190 # SOURCE3 12 0.1754 - angle_coeff @angle:py-sy-py harmonic 112.342 104.490 # SOURCE3 1 - angle_coeff @angle:sx-sy-sx harmonic 66.808 101.990 # SOURCE3 1 - angle_coeff @angle:sy-sy-sy harmonic 66.534 103.290 # SOURCE3 1 - angle_coeff @angle:c2-c1-cf harmonic 60.047 179.050 # SOURCE4_SOURCE5 9 0.3913 - angle_coeff @angle:c3-c1-ch harmonic 57.725 178.430 # SOURCE4_SOURCE5 95 0.5682 - angle_coeff @angle:nf-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 15 0.2067 - angle_coeff @angle:br-c2-cf harmonic 64.279 121.530 # SOURCE4_SOURCE5 11 0.7009 - angle_coeff @angle:cd-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 16 0.8001 - angle_coeff @angle:cd-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 17 1.2171 - angle_coeff @angle:cd-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 6 0.0560 - angle_coeff @angle:cf-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 30 1.0225 - angle_coeff @angle:cf-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 145 1.6214 - angle_coeff @angle:cf-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 6 1.9423 - angle_coeff @angle:cf-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 150 2.3947 - angle_coeff @angle:cf-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 5 0.9817 - angle_coeff @angle:cf-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 9 1.0481 - angle_coeff @angle:cf-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 62 1.7479 - angle_coeff @angle:cf-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 98 2.2743 - angle_coeff @angle:h4-c2-nf harmonic 64.858 119.510 # SOURCE4_SOURCE5 42 1.6302 - angle_coeff @angle:h5-c2-nf harmonic 64.691 119.850 # SOURCE4_SOURCE5 27 1.3790 - angle_coeff @angle:nf-c2-os harmonic 114.213 118.760 # SOURCE4 5 - angle_coeff @angle:nf-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 23 2.4188 - angle_coeff @angle:n-c2-nf harmonic 109.323 125.340 # SOURCE4_SOURCE5 15 1.5591 - angle_coeff @angle:ca-c3-cf harmonic 65.618 112.210 # SOURCE4_SOURCE5 93 1.2595 - angle_coeff @angle:cd-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 7 1.7201 - angle_coeff @angle:c-c3-cf harmonic 65.527 111.890 # SOURCE4_SOURCE5 59 1.5769 - angle_coeff @angle:cd-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 10 0.7123 - angle_coeff @angle:cd-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 21 0.5628 - angle_coeff @angle:cd-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 6 1.1723 - angle_coeff @angle:cd-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 10 0.6466 - angle_coeff @angle:cd-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 6 0.7766 - angle_coeff @angle:cf-c3-cf harmonic 65.833 111.470 # SOURCE4_SOURCE5 35 0.5985 - angle_coeff @angle:cf-c3-n harmonic 84.349 110.220 # SOURCE4_SOURCE5 10 1.0919 - angle_coeff @angle:cf-c3-oh harmonic 84.971 111.190 # SOURCE4_SOURCE5 57 1.5702 - angle_coeff @angle:cf-c3-os harmonic 85.412 109.500 # SOURCE4_SOURCE5 55 1.8883 - angle_coeff @angle:cf-c3-ss harmonic 63.337 110.720 # SOURCE4_SOURCE5 12 1.7025 - angle_coeff @angle:cd-ca-cq harmonic 66.010 124.300 # SOURCE4_SOURCE5 10 0.6423 - angle_coeff @angle:cf-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 29 0.5242 - angle_coeff @angle:ch-ca-cq harmonic 67.320 121.530 # SOURCE4_SOURCE5 12 0.1831 - angle_coeff @angle:cl-ca-cq harmonic 71.726 120.390 # SOURCE4_SOURCE5 34 0.5366 - angle_coeff @angle:cq-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 30 0.2799 - angle_coeff @angle:cq-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 35 0.4098 - angle_coeff @angle:cq-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 349 0.5003 - angle_coeff @angle:cq-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 79 0.8527 - angle_coeff @angle:cq-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 19 0.6123 - angle_coeff @angle:cq-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 29 1.4592 - angle_coeff @angle:cq-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 16 2.4162 - angle_coeff @angle:ca-c-nf harmonic 85.290 114.710 # SOURCE4_SOURCE5 9 0.7464 - angle_coeff @angle:br-cd-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 24 1.3164 - angle_coeff @angle:br-cd-cd harmonic 63.389 124.050 # SOURCE4_SOURCE5 23 1.9356 - angle_coeff @angle:br-cd-cc harmonic 63.686 124.230 # SOURCE4_SOURCE5 84 2.2845 - angle_coeff @angle:br-cd-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 13 0.9881 - angle_coeff @angle:ca-cd-cf harmonic 64.258 127.010 # SOURCE4_SOURCE5 27 1.6430 - angle_coeff @angle:ca-cd-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 11 2.0536 - angle_coeff @angle:cd-c-cf harmonic 66.433 115.570 # SOURCE4_SOURCE5 8 1.2130 - angle_coeff @angle:cd-cd-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 19 1.0481 - angle_coeff @angle:c-cd-ch harmonic 67.046 117.880 # SOURCE4_SOURCE5 19 0.6396 - angle_coeff @angle:cd-cd-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 12 0.8482 - angle_coeff @angle:cc-cd-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 54 0.6386 - angle_coeff @angle:cc-cd-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 197 1.4212 - angle_coeff @angle:c-cd-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 33 0.4384 - angle_coeff @angle:ch-cd-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 7 1.0826 - angle_coeff @angle:ch-cd-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 15 0.9326 - angle_coeff @angle:cd-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 20 0.4400 - angle_coeff @angle:cl-cd-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 25 0.9015 - angle_coeff @angle:cl-cd-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 16 0.8775 - angle_coeff @angle:c-cd-nf harmonic 84.503 119.880 # SOURCE4 6 - angle_coeff @angle:cd-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 57 2.2083 - angle_coeff @angle:cd-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 32 1.0830 - angle_coeff @angle:cx-cd-nc harmonic 83.147 127.820 # SOURCE4_SOURCE5 15 1.5594 - angle_coeff @angle:cx-cd-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 13 0.0898 - angle_coeff @angle:cc-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 24 0.1441 - angle_coeff @angle:cc-c-nc harmonic 86.534 113.750 # SOURCE4_SOURCE5 14 0.0860 - angle_coeff @angle:cf-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 13 0.7631 - angle_coeff @angle:cf-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 94 0.4993 - angle_coeff @angle:cf-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 8 0.5728 - angle_coeff @angle:na-cd-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 114 0.8160 - angle_coeff @angle:na-cd-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 23 1.0304 - angle_coeff @angle:na-cd-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 19 0.3766 - angle_coeff @angle:na-cd-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 8 1.7069 - angle_coeff @angle:nd-cd-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 10 0.8384 - angle_coeff @angle:nc-cd-nc harmonic 110.827 128.070 # SOURCE4_SOURCE5 10 0.4198 - angle_coeff @angle:nc-cd-nf harmonic 107.796 129.010 # SOURCE4_SOURCE5 13 1.6879 - angle_coeff @angle:nc-cd-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 64 0.2909 - angle_coeff @angle:nc-cd-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 13 0.8081 - angle_coeff @angle:nc-cd-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 19 0.3234 - angle_coeff @angle:nc-cd-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 20 1.2273 - angle_coeff @angle:nf-cd-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 10 0.2421 - angle_coeff @angle:n-cd-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 13 0.1189 - angle_coeff @angle:no-cd-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 82 0.2764 - angle_coeff @angle:no-cd-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 23 0.2526 - angle_coeff @angle:ca-cc-cf harmonic 66.694 124.900 # SOURCE4_SOURCE5 32 1.6591 - angle_coeff @angle:ca-cc-na harmonic 83.626 123.450 # SOURCE4 39 - angle_coeff @angle:cd-cc-cg harmonic 67.080 125.790 # SOURCE4_SOURCE5 54 1.7418 - angle_coeff @angle:cd-cc-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 12 0.8462 - angle_coeff @angle:cd-cc-nd harmonic 88.069 123.820 # SOURCE4_SOURCE5 14 0.3678 - angle_coeff @angle:cc-cc-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 7 0.2293 - angle_coeff @angle:cf-cc-nc harmonic 86.641 123.980 # SOURCE4_SOURCE5 5 2.4219 - angle_coeff @angle:c-cc-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 8 0.2226 - angle_coeff @angle:na-cc-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 54 1.7570 - angle_coeff @angle:na-cc-ss harmonic 83.703 111.460 # SOURCE4 20 - angle_coeff @angle:nc-cc-nc harmonic 107.603 125.700 # SOURCE4_SOURCE5 18 0.6787 - angle_coeff @angle:oh-cc-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 6 1.1909 - angle_coeff @angle:c2-cf-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 38 1.3369 - angle_coeff @angle:c2-cf-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 32 1.8945 - angle_coeff @angle:c2-cf-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 11 1.2780 - angle_coeff @angle:c2-cf-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 5 0.8452 - angle_coeff @angle:c2-cf-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 17 1.7138 - angle_coeff @angle:c3-cf-ch harmonic 66.013 117.220 # SOURCE4_SOURCE5 26 1.7890 - angle_coeff @angle:c3-cf-ne harmonic 84.378 120.680 # SOURCE4_SOURCE5 7 2.0560 - angle_coeff @angle:c3-cf-nh harmonic 82.733 119.560 # SOURCE4_SOURCE5 5 1.0524 - angle_coeff @angle:ca-cf-cf harmonic 65.684 119.540 # SOURCE4_SOURCE5 18 1.9239 - angle_coeff @angle:ca-cf-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 8 0.9719 - angle_coeff @angle:ca-cf-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 181 1.0407 - angle_coeff @angle:ca-cf-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 147 1.1060 - angle_coeff @angle:ca-cf-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 17 1.5899 - angle_coeff @angle:ca-cf-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 9 1.2901 - angle_coeff @angle:c-cf-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 17 1.7879 - angle_coeff @angle:cd-cf-cc harmonic 65.259 130.610 # SOURCE4_SOURCE5 19 0.8270 - angle_coeff @angle:c-cf-cf harmonic 65.150 120.980 # SOURCE4_SOURCE5 37 2.3876 - angle_coeff @angle:c-cf-ch harmonic 66.500 118.420 # SOURCE4_SOURCE5 34 1.0602 - angle_coeff @angle:cd-cf-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 48 0.8279 - angle_coeff @angle:c-cf-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 19 1.2383 - angle_coeff @angle:cd-cf-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 13 1.6005 - angle_coeff @angle:c-cf-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 34 1.2419 - angle_coeff @angle:cf-cf-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 23 1.1321 - angle_coeff @angle:cf-cf-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 19 1.5331 - angle_coeff @angle:ce-cf-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 18 1.4229 - angle_coeff @angle:ce-cf-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 18 1.1766 - angle_coeff @angle:ce-cf-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 7 1.8420 - angle_coeff @angle:ce-cf-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 27 1.6583 - angle_coeff @angle:ch-cf-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 8 0.9418 - angle_coeff @angle:c-cf-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 15 2.2145 - angle_coeff @angle:c-cf-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 26 2.3740 - angle_coeff @angle:h4-cf-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 12 0.5604 - angle_coeff @angle:h4-cf-nf harmonic 62.153 115.650 # SOURCE4_SOURCE5 12 1.7190 - angle_coeff @angle:n2-cf-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 13 0.4519 - angle_coeff @angle:n2-cf-ss harmonic 81.512 117.230 # SOURCE4 6 - angle_coeff @angle:nf-cf-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 29 1.5167 - angle_coeff @angle:ne-cf-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 17 1.8891 - angle_coeff @angle:ca-ce-cd harmonic 64.611 130.880 # SOURCE4_SOURCE5 29 1.2258 - angle_coeff @angle:c-ce-cc harmonic 66.092 117.820 # SOURCE4_SOURCE5 19 0.9022 - angle_coeff @angle:c-ce-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 8 1.4615 - angle_coeff @angle:h4-ce-nf harmonic 64.320 120.560 # SOURCE4_SOURCE5 33 0.8495 - angle_coeff @angle:c1-ch-cd harmonic 58.883 178.610 # SOURCE4_SOURCE5 7 0.3553 - angle_coeff @angle:ch-cg-cg harmonic 60.571 179.580 # SOURCE4_SOURCE5 48 0.3197 - angle_coeff @angle:n-c-nf harmonic 113.600 110.260 # SOURCE4_SOURCE5 15 1.6743 - angle_coeff @angle:ca-cq-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 38 0.8587 - angle_coeff @angle:nb-cq-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 6 0.6645 - angle_coeff @angle:cd-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 29 0.6832 - angle_coeff @angle:cf-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 21 0.5798 - angle_coeff @angle:cf-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 24 0.2234 - angle_coeff @angle:cf-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 21 2.1971 - angle_coeff @angle:cd-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 14 1.5712 - angle_coeff @angle:cd-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 7 1.6660 - angle_coeff @angle:c3-n4-cd harmonic 64.438 111.040 # SOURCE4_SOURCE5 11 1.9847 - angle_coeff @angle:c3-na-cq harmonic 65.414 119.620 # SOURCE4_SOURCE5 10 0.5495 - angle_coeff @angle:ca-na-cq harmonic 67.035 120.860 # SOURCE4_SOURCE5 38 1.4370 - angle_coeff @angle:cd-na-cf harmonic 64.694 126.610 # SOURCE4_SOURCE5 8 0.5158 - angle_coeff @angle:cq-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 20 0.6372 - angle_coeff @angle:c-n-cf harmonic 63.457 131.380 # SOURCE4_SOURCE5 225 1.7874 - angle_coeff @angle:ca-nc-nd harmonic 92.520 108.340 # SOURCE4_SOURCE5 14 0.2755 - angle_coeff @angle:c2-nf-ch harmonic 70.178 123.230 # SOURCE4_SOURCE5 27 1.1966 - angle_coeff @angle:c-nf-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 10 2.0084 - angle_coeff @angle:c3-nh-ce harmonic 65.126 120.120 # SOURCE4_SOURCE5 32 2.1639 - angle_coeff @angle:cd-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 16 0.9182 - angle_coeff @angle:cd-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 37 1.3342 - angle_coeff @angle:cf-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 8 1.1060 - angle_coeff @angle:hn-n-nd harmonic 62.278 115.420 # SOURCE4_SOURCE5 24 0.7584 - angle_coeff @angle:cd-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 426 0.5387 - angle_coeff @angle:n3-py-nf harmonic 79.409 108.760 # SOURCE4_SOURCE5 18 1.1434 - angle_coeff @angle:cd-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 15 0.9562 - angle_coeff @angle:cd-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 15 1.4000 - angle_coeff @angle:c-ss-cd harmonic 75.135 94.890 # SOURCE4_SOURCE5 18 1.2231 - angle_coeff @angle:c3-sx-cd harmonic 73.054 95.180 # SOURCE4_SOURCE5 24 0.6543 - angle_coeff @angle:cd-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 28 1.4279 - angle_coeff @angle:c3-sy-cd harmonic 71.767 101.950 # SOURCE4_SOURCE5 20 1.3784 - angle_coeff @angle:ca-sy-cd harmonic 71.045 105.090 # SOURCE4_SOURCE5 5 0.3628 - angle_coeff @angle:ca-sy-nf harmonic 92.539 103.010 # SOURCE4_SOURCE5 25 2.4137 - angle_coeff @angle:cc-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 6 0.2429 - angle_coeff @angle:n3-sy-nf harmonic 120.039 101.930 # SOURCE4_SOURCE5 10 1.4898 - angle_coeff @angle:cl-py-ne harmonic 67.181 109.160 # SOURCE5 79 0.9726 - angle_coeff @angle:ce-ce-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262 - angle_coeff @angle:cp-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997 - angle_coeff @angle:ca-cc-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284 - angle_coeff @angle:h1-c3-i harmonic 39.280 103.880 # SOURCE5 43 0.8359 - angle_coeff @angle:h4-c2-h4 harmonic 37.559 117.920 # SOURCE5 46 1.0787 - angle_coeff @angle:c-ss-ss harmonic 72.810 97.680 # SOURCE5 29 1.7788 - angle_coeff @angle:f-py-ne harmonic 83.682 108.600 # SOURCE5 47 0.7739 - angle_coeff @angle:ca-nh-ce harmonic 65.017 127.740 # SOURCE5 32 0.9569 - angle_coeff @angle:ce-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472 - angle_coeff @angle:py-ne-py harmonic 111.020 121.410 # SOURCE5 34 1.5196 - angle_coeff @angle:c-cd-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476 - angle_coeff @angle:s-p5-ss harmonic 46.401 116.670 # SOURCE5 27 1.1060 - angle_coeff @angle:cx-c3-nh harmonic 86.752 103.860 # SOURCE5 29 2.2522 - angle_coeff @angle:cc-cc-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574 - angle_coeff @angle:cd-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535 - angle_coeff @angle:h1-cy-nh harmonic 59.704 113.860 # SOURCE5 31 0.8499 - angle_coeff @angle:h5-c-os harmonic 63.962 113.090 # SOURCE5 20 0.1826 - angle_coeff @angle:c2-c3-n4 harmonic 81.944 113.640 # SOURCE5 18 2.3563 - angle_coeff @angle:c2-cx-c3 harmonic 65.275 115.480 # SOURCE5 22 1.1986 - angle_coeff @angle:c3-c2-cx harmonic 64.810 117.870 # SOURCE5 20 2.2886 - angle_coeff @angle:br-cx-cx harmonic 62.999 119.040 # SOURCE5 21 0.7114 - angle_coeff @angle:cc-cf-ch harmonic 68.168 122.270 # SOURCE5 30 0.9028 - angle_coeff @angle:c3-c3-sx harmonic 63.092 110.500 # SOURCE5 14 1.4461 - angle_coeff @angle:ca-cy-hc harmonic 46.450 114.530 # SOURCE5 17 1.6221 - angle_coeff @angle:cx-c1-n1 harmonic 74.188 178.250 # SOURCE5 17 0.8798 - angle_coeff @angle:cl-py-cl harmonic 61.568 101.950 # SOURCE5 12 0.7596 - angle_coeff @angle:c2-ce-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745 - angle_coeff @angle:c3-c-cx harmonic 64.715 116.040 # SOURCE5 14 1.1793 - angle_coeff @angle:cf-cc-os harmonic 87.197 123.070 # SOURCE5 15 1.3662 - angle_coeff @angle:cd-cd-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574 - angle_coeff @angle:c3-py-ca harmonic 46.073 107.270 # SOURCE5 20 1.8136 - angle_coeff @angle:c3-c3-py harmonic 80.645 111.570 # SOURCE5 14 1.9142 - angle_coeff @angle:c3-py-s harmonic 46.250 113.850 # SOURCE5 14 0.3847 - angle_coeff @angle:ca-c-cx harmonic 64.997 117.660 # SOURCE5 20 1.5268 - angle_coeff @angle:ce-ce-os harmonic 86.756 115.190 # SOURCE5 15 2.1777 - angle_coeff @angle:c3-n4-cx harmonic 62.636 117.290 # SOURCE5 15 0.3164 - angle_coeff @angle:h4-ce-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588 - angle_coeff @angle:hx-cy-n4 harmonic 58.977 110.620 # SOURCE5 14 1.8211 - angle_coeff @angle:cy-no-o harmonic 84.157 116.830 # SOURCE5 17 1.1181 - angle_coeff @angle:cc-cd-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770 - angle_coeff @angle:ca-nb-na harmonic 87.254 118.780 # SOURCE5 10 0.6408 - angle_coeff @angle:cl-c3-cy harmonic 71.118 111.890 # SOURCE5 12 0.7377 - angle_coeff @angle:f-c2-h4 harmonic 66.183 112.050 # SOURCE5 13 0.7763 - angle_coeff @angle:ca-py-s harmonic 45.997 116.310 # SOURCE5 11 1.2602 - angle_coeff @angle:cl-c3-cx harmonic 71.664 110.760 # SOURCE5 9 1.3315 - angle_coeff @angle:ca-nh-cy harmonic 63.219 126.620 # SOURCE5 12 1.1353 - angle_coeff @angle:cy-cy-no harmonic 79.836 115.430 # SOURCE5 15 1.0848 - angle_coeff @angle:ce-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740 - angle_coeff @angle:cy-cy-hx harmonic 45.080 115.920 # SOURCE5 9 1.5918 - angle_coeff @angle:ce-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642 - angle_coeff @angle:c3-cx-cu harmonic 63.779 120.910 # SOURCE5 11 0.4272 - angle_coeff @angle:cf-cf-ne harmonic 86.585 120.790 # SOURCE5 9 1.8014 - angle_coeff @angle:f-p5-na harmonic 88.711 89.260 # SOURCE5 12 1.2991 - angle_coeff @angle:h4-ce-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050 - angle_coeff @angle:ne-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990 - angle_coeff @angle:ca-os-py harmonic 83.011 123.310 # SOURCE5 12 0.8994 - angle_coeff @angle:cf-ce-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372 - angle_coeff @angle:cy-cy-n4 harmonic 90.361 89.940 # SOURCE5 10 0.7009 - angle_coeff @angle:na-cc-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542 - angle_coeff @angle:nb-na-o harmonic 113.391 118.130 # SOURCE5 11 0.6838 - angle_coeff @angle:c-cx-n3 harmonic 82.187 116.960 # SOURCE5 11 1.3298 - angle_coeff @angle:cd-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300 - angle_coeff @angle:f-c3-no harmonic 111.081 107.760 # SOURCE5 11 0.3179 - angle_coeff @angle:ce-cd-na harmonic 85.967 124.930 # SOURCE5 9 0.9918 - angle_coeff @angle:cq-cp-cq harmonic 69.705 108.020 # SOURCE5 24 0.5633 - angle_coeff @angle:os-py-s harmonic 59.825 116.220 # SOURCE5 11 0.4580 - angle_coeff @angle:c-c3-cy harmonic 65.476 110.880 # SOURCE5 9 1.4172 - angle_coeff @angle:cy-c2-ha harmonic 45.849 118.590 # SOURCE5 5 1.8406 - angle_coeff @angle:cp-cq-cp harmonic 69.705 108.020 # SOURCE5 24 0.5633 - angle_coeff @angle:cx-cu-cx harmonic 89.228 63.190 # SOURCE5 12 0.2140 - angle_coeff @angle:cu-c2-ha harmonic 50.414 121.490 # SOURCE5 12 0.1524 - angle_coeff @angle:cd-ce-cg harmonic 68.168 122.270 # SOURCE5 30 0.9028 - angle_coeff @angle:cf-ne-ne harmonic 87.949 113.170 # SOURCE5 15 1.6715 - angle_coeff @angle:c3-c2-no harmonic 82.781 115.940 # SOURCE5 9 0.9963 - angle_coeff @angle:f-cy-f harmonic 120.355 108.560 # SOURCE5 9 1.2393 - angle_coeff @angle:c2-cy-hc harmonic 46.979 112.800 # SOURCE5 10 0.5936 - angle_coeff @angle:c3-c2-cy harmonic 64.260 117.990 # SOURCE5 10 1.8958 - angle_coeff @angle:c-ce-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522 - angle_coeff @angle:cf-cc-n harmonic 86.203 124.200 # SOURCE5 10 0.8706 - angle_coeff @angle:cd-cc-i harmonic 60.056 124.280 # SOURCE5 14 1.7120 - angle_coeff @angle:ce-cf-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372 - angle_coeff @angle:cl-c3-p5 harmonic 92.521 109.520 # SOURCE5 9 0.8307 - angle_coeff @angle:c2-c3-no harmonic 83.742 107.190 # SOURCE5 9 0.5470 - angle_coeff @angle:ce-nf-nf harmonic 87.949 113.170 # SOURCE5 15 1.6715 - angle_coeff @angle:c1-c3-cx harmonic 66.544 112.350 # SOURCE5 11 0.3186 - angle_coeff @angle:ce-c3-h2 harmonic 46.896 112.270 # SOURCE5 9 0.2011 - angle_coeff @angle:na-cd-na harmonic 115.931 106.600 # SOURCE5 10 1.3968 - angle_coeff @angle:cx-cx-n4 harmonic 113.255 60.300 # SOURCE5 10 0.1253 - angle_coeff @angle:c1-cx-hc harmonic 48.408 114.860 # SOURCE5 6 0.1269 - angle_coeff @angle:cg-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088 - angle_coeff @angle:ce-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117 - angle_coeff @angle:cp-ca-cq harmonic 70.964 111.520 # SOURCE5 8 0.0849 - angle_coeff @angle:cl-py-nf harmonic 67.181 109.160 # SOURCE5 79 0.9726 - angle_coeff @angle:ca-c3-cy harmonic 65.233 112.320 # SOURCE5 7 0.8064 - angle_coeff @angle:ch-cd-nd harmonic 85.036 123.030 # SOURCE5 7 0.2371 - angle_coeff @angle:h1-cy-ss harmonic 41.667 111.560 # SOURCE5 6 1.1376 - angle_coeff @angle:h5-cc-n2 harmonic 63.976 123.280 # SOURCE5 5 1.2554 - angle_coeff @angle:cc-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228 - angle_coeff @angle:c-c3-no harmonic 83.428 106.990 # SOURCE5 8 1.0618 - angle_coeff @angle:c3-py-c3 harmonic 46.116 105.720 # SOURCE5 10 2.4094 - angle_coeff @angle:hx-c3-n3 harmonic 60.702 111.730 # SOURCE5 10 0.1463 - angle_coeff @angle:cf-cf-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262 - angle_coeff @angle:c3-n3-py harmonic 81.527 118.270 # SOURCE5 8 1.5513 - angle_coeff @angle:h5-c2-os harmonic 64.726 110.950 # SOURCE5 9 1.4177 - angle_coeff @angle:cc-c3-ce harmonic 66.308 110.890 # SOURCE5 7 2.0183 - angle_coeff @angle:n4-c3-p5 harmonic 104.054 106.090 # SOURCE5 10 1.7975 - angle_coeff @angle:ne-cd-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775 - angle_coeff @angle:na-cd-ne harmonic 111.251 122.470 # SOURCE5 7 2.4448 - angle_coeff @angle:cl-c3-h3 harmonic 48.652 107.660 # SOURCE5 10 0.1942 - angle_coeff @angle:h5-c-s harmonic 44.037 123.510 # SOURCE5 6 0.5125 - angle_coeff @angle:cf-ce-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784 - angle_coeff @angle:c3-c2-f harmonic 87.663 113.280 # SOURCE5 8 1.0861 - angle_coeff @angle:h4-c2-oh harmonic 64.512 114.610 # SOURCE5 8 1.2250 - angle_coeff @angle:ne-ce-nf harmonic 108.272 127.960 # SOURCE5 10 1.2321 - angle_coeff @angle:cc-n-cd harmonic 67.143 121.050 # SOURCE5 7 0.3580 - angle_coeff @angle:f-py-f harmonic 90.389 97.510 # SOURCE5 5 0.2281 - angle_coeff @angle:n-cc-os harmonic 110.414 119.020 # SOURCE5 8 1.4066 - angle_coeff @angle:cq-cp-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266 - angle_coeff @angle:c-c-s harmonic 64.027 121.310 # SOURCE5 8 0.9033 - angle_coeff @angle:cf-ce-os harmonic 88.396 120.230 # SOURCE5 8 2.3122 - angle_coeff @angle:br-ce-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148 - angle_coeff @angle:cp-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760 - angle_coeff @angle:n-s6-oh harmonic 123.280 97.300 # SOURCE5 8 0.9381 - angle_coeff @angle:cd-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111 - angle_coeff @angle:nb-ca-sy harmonic 81.256 115.730 # SOURCE5 6 0.4033 - angle_coeff @angle:na-sy-o harmonic 122.952 105.300 # SOURCE5 5 1.0811 - angle_coeff @angle:hx-cx-hx harmonic 37.969 115.770 # SOURCE5 9 0.0901 - angle_coeff @angle:cd-cf-ne harmonic 86.147 122.390 # SOURCE5 7 1.4919 - angle_coeff @angle:h5-c-oh harmonic 65.262 109.490 # SOURCE5 7 0.3600 - angle_coeff @angle:cy-n-cy harmonic 71.371 94.550 # SOURCE5 5 0.6286 - angle_coeff @angle:br-c3-no harmonic 81.143 106.960 # SOURCE5 6 2.2092 - angle_coeff @angle:c2-ss-s4 harmonic 73.233 92.420 # SOURCE5 8 0.4009 - angle_coeff @angle:c3-nh-o harmonic 85.477 117.530 # SOURCE5 7 1.0041 - angle_coeff @angle:br-cc-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609 - angle_coeff @angle:c-ce-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344 - angle_coeff @angle:c3-n-n3 harmonic 82.135 117.560 # SOURCE5 6 2.4546 - angle_coeff @angle:h5-ca-na harmonic 62.521 115.800 # SOURCE5 8 0.4738 - angle_coeff @angle:n2-nh-oh harmonic 106.301 117.890 # SOURCE5 6 0.2008 - angle_coeff @angle:c2-c3-p5 harmonic 80.813 112.220 # SOURCE5 6 0.6523 - angle_coeff @angle:c3-cx-nh harmonic 82.121 116.580 # SOURCE5 7 1.1795 - angle_coeff @angle:c2-cc-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389 - angle_coeff @angle:c-ca-na harmonic 84.333 117.810 # SOURCE5 7 2.2477 - angle_coeff @angle:cl-c2-n2 harmonic 91.772 121.450 # SOURCE5 8 0.8251 - angle_coeff @angle:n2-s4-ne harmonic 122.203 104.290 # SOURCE5 8 0.9503 - angle_coeff @angle:nc-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793 - angle_coeff @angle:o-sy-ss harmonic 85.092 107.590 # SOURCE5 7 2.0694 - angle_coeff @angle:c2-ce-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553 - angle_coeff @angle:c3-cx-ca harmonic 64.734 117.010 # SOURCE5 6 1.1320 - angle_coeff @angle:cc-cc-nf harmonic 87.342 121.680 # SOURCE5 7 1.9093 - angle_coeff @angle:ca-nd-cd harmonic 73.420 104.240 # SOURCE5 8 0.2625 - angle_coeff @angle:cc-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484 - angle_coeff @angle:ca-os-sy harmonic 63.798 118.010 # SOURCE5 8 2.0392 - angle_coeff @angle:hx-c3-p5 harmonic 54.750 107.590 # SOURCE5 7 1.8329 - angle_coeff @angle:ca-ce-n harmonic 83.340 118.990 # SOURCE5 8 0.3821 - angle_coeff @angle:h4-ce-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053 - angle_coeff @angle:c3-ce-ne harmonic 83.806 116.230 # SOURCE5 5 1.2988 - angle_coeff @angle:c1-n1-ce harmonic 61.729 176.870 # SOURCE5 7 0.6686 - angle_coeff @angle:c3-n2-cd harmonic 67.858 117.010 # SOURCE5 6 1.8279 - angle_coeff @angle:cc-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111 - angle_coeff @angle:ca-ce-cg harmonic 67.208 116.470 # SOURCE5 5 1.0847 - angle_coeff @angle:c2-cc-na harmonic 86.738 123.270 # SOURCE5 6 1.9888 - angle_coeff @angle:ca-c3-s4 harmonic 63.907 109.520 # SOURCE5 7 1.3239 - angle_coeff @angle:n2-cf-nf harmonic 111.801 120.690 # SOURCE5 6 1.4522 - angle_coeff @angle:ce-cf-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784 - angle_coeff @angle:c3-cx-ss harmonic 62.514 114.160 # SOURCE5 7 0.1562 - angle_coeff @angle:nh-ce-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946 - angle_coeff @angle:cd-c-ne harmonic 87.008 112.220 # SOURCE5 6 0.1806 - angle_coeff @angle:na-c3-ss harmonic 82.873 103.150 # SOURCE5 8 0.3361 - angle_coeff @angle:cf-cf-os harmonic 86.756 115.190 # SOURCE5 15 2.1777 - angle_coeff @angle:cx-c3-h2 harmonic 46.468 114.010 # SOURCE5 8 0.8649 - angle_coeff @angle:cv-ss-cy harmonic 79.244 82.620 # SOURCE5 8 0.2654 - angle_coeff @angle:ss-cy-ss harmonic 68.296 95.040 # SOURCE5 6 0.9436 - angle_coeff @angle:ce-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466 - angle_coeff @angle:nb-ca-ne harmonic 109.027 121.410 # SOURCE5 6 1.6965 - angle_coeff @angle:br-ca-nb harmonic 81.701 116.350 # SOURCE5 5 0.4508 - angle_coeff @angle:c3-nh-os harmonic 84.400 110.370 # SOURCE5 6 2.4123 - angle_coeff @angle:c2-nh-p5 harmonic 81.068 125.900 # SOURCE5 6 1.8594 - angle_coeff @angle:br-ca-cp harmonic 63.564 121.390 # SOURCE5 7 0.3403 - angle_coeff @angle:cc-ce-cc harmonic 67.224 116.170 # SOURCE5 6 0.4089 - angle_coeff @angle:c3-nh-s6 harmonic 63.928 116.490 # SOURCE5 6 0.5375 - angle_coeff @angle:cx-c3-na harmonic 82.551 114.780 # SOURCE5 7 1.7481 - angle_coeff @angle:ca-os-p3 harmonic 85.566 110.460 # SOURCE5 5 0.0025 - angle_coeff @angle:ce-cf-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760 - angle_coeff @angle:ca-n2-n1 harmonic 92.483 118.480 # SOURCE5 5 0.1464 - angle_coeff @angle:cd-cd-no harmonic 82.299 125.950 # SOURCE5 5 2.2787 - angle_coeff @angle:na-n2-os harmonic 113.058 104.340 # SOURCE5 6 0.3185 - angle_coeff @angle:ce-c3-f harmonic 88.332 110.310 # SOURCE5 6 0.9204 - angle_coeff @angle:cx-cc-na harmonic 81.840 127.210 # SOURCE5 7 2.0873 - angle_coeff @angle:n-n2-na harmonic 113.870 106.040 # SOURCE5 6 0.3975 - angle_coeff @angle:c3-cf-cc harmonic 67.117 117.430 # SOURCE5 5 2.0116 - angle_coeff @angle:ca-na-cy harmonic 63.636 128.060 # SOURCE5 7 0.2603 - angle_coeff @angle:h1-c3-py harmonic 54.323 109.380 # SOURCE5 7 0.4767 - angle_coeff @angle:cy-s6-cy harmonic 75.496 86.770 # SOURCE5 5 1.5405 - angle_coeff @angle:ce-ce-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093 - angle_coeff @angle:c3-p3-cy harmonic 45.442 103.850 # SOURCE5 6 0.6245 - angle_coeff @angle:h2-cx-os harmonic 60.942 114.700 # SOURCE5 7 1.4166 - angle_coeff @angle:c-c-ce harmonic 64.646 115.440 # SOURCE5 5 1.0373 - angle_coeff @angle:ce-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559 - angle_coeff @angle:cx-c3-ss harmonic 64.879 105.420 # SOURCE5 7 0.4078 - angle_coeff @angle:cg-ce-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760 - angle_coeff @angle:br-cy-cy harmonic 61.847 119.270 # SOURCE5 6 1.4624 - angle_coeff @angle:c-cy-cl harmonic 71.094 112.180 # SOURCE5 5 2.4165 - angle_coeff @angle:c-cx-n harmonic 81.704 120.510 # SOURCE5 7 1.7811 - angle_coeff @angle:br-c3-f harmonic 82.493 109.620 # SOURCE5 7 0.6251 - angle_coeff @angle:c3-n4-cy harmonic 63.514 112.130 # SOURCE5 5 0.7180 - angle_coeff @angle:ce-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973 - angle_coeff @angle:cc-cd-i harmonic 60.200 124.280 # SOURCE5 14 1.7120 - angle_coeff @angle:c2-ss-ca harmonic 73.005 102.780 # SOURCE5 5 0.7426 - angle_coeff @angle:c-cx-ce harmonic 64.969 116.840 # SOURCE5 7 1.2393 - angle_coeff @angle:cy-nh-cy harmonic 71.537 93.310 # SOURCE5 6 0.3047 - angle_coeff @angle:cx-c-h4 harmonic 46.665 115.380 # SOURCE5 7 0.1819 - angle_coeff @angle:c-n4-c3 harmonic 63.969 108.760 # SOURCE5 7 1.5097 - angle_coeff @angle:f-cy-py harmonic 99.595 113.190 # SOURCE5 8 0.9744 - angle_coeff @angle:n2-c3-ss harmonic 80.436 109.390 # SOURCE5 5 1.4343 - angle_coeff @angle:c3-ss-cf harmonic 71.418 101.280 # SOURCE5 6 2.4411 - angle_coeff @angle:ce-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991 - angle_coeff @angle:br-cc-nc harmonic 82.466 116.250 # SOURCE5 5 0.0824 - angle_coeff @angle:h3-c3-n harmonic 61.280 109.880 # SOURCE5 6 0.7497 - angle_coeff @angle:ca-ne-cd harmonic 67.557 123.670 # SOURCE5 5 2.0742 - angle_coeff @angle:cx-n-cy harmonic 64.984 116.210 # SOURCE5 6 0.4758 - angle_coeff @angle:cl-c3-s4 harmonic 71.477 111.990 # SOURCE5 6 1.5116 - angle_coeff @angle:cp-cq-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266 - angle_coeff @angle:cc-cd-o harmonic 86.659 136.060 # SOURCE5 5 0.5251 - angle_coeff @angle:hx-cy-hx harmonic 38.598 110.800 # SOURCE5 5 0.4155 - angle_coeff @angle:cc-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548 - angle_coeff @angle:h1-cy-na harmonic 62.857 106.380 # SOURCE5 5 0.0918 - angle_coeff @angle:h4-cf-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588 - angle_coeff @angle:c-p5-c3 harmonic 44.432 111.280 # SOURCE5 6 2.1227 - angle_coeff @angle:ca-c-nc harmonic 84.546 117.030 # SOURCE5 5 0.2959 - angle_coeff @angle:c3-os-sy harmonic 63.872 115.050 # SOURCE5 5 0.9975 - angle_coeff @angle:cd-ne-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762 - angle_coeff @angle:cx-ca-nb harmonic 85.768 116.900 # SOURCE5 5 0.8439 - angle_coeff @angle:nc-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880 - angle_coeff @angle:hp-p5-os harmonic 45.642 103.080 # SOURCE5 5 0.8064 - angle_coeff @angle:ca-n-oh harmonic 84.294 115.620 # SOURCE5 5 1.0474 - angle_coeff @angle:c3-s6-ne harmonic 91.348 108.190 # SOURCE5 5 0.2914 - angle_coeff @angle:c1-cx-h1 harmonic 48.407 114.800 # SOURCE5 5 0.4789 - angle_coeff @angle:na-c3-oh harmonic 109.816 108.590 # SOURCE5 6 1.4542 - angle_coeff @angle:n-nc-nd harmonic 109.773 119.880 # SOURCE5 5 0.1982 - angle_coeff @angle:c3-na-nb harmonic 85.173 113.140 # SOURCE5 5 0.4557 - angle_coeff @angle:ne-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012 - angle_coeff @angle:br-ce-ce harmonic 64.975 115.220 # SOURCE5 6 0.2328 - angle_coeff @angle:cc-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517 - angle_coeff @angle:c1-cx-os harmonic 84.507 117.430 # SOURCE5 5 0.5408 - angle_coeff @angle:nc-cc-os harmonic 109.642 121.720 # SOURCE5 5 2.3919 - angle_coeff @angle:br-ce-cf harmonic 63.865 121.600 # SOURCE5 5 1.8246 - angle_coeff @angle:cy-c3-f harmonic 87.269 111.480 # SOURCE5 5 0.6981 - angle_coeff @angle:h5-ce-ne harmonic 62.727 113.650 # SOURCE5 5 0.5892 - angle_coeff @angle:n3-py-n3 harmonic 78.976 104.560 # SOURCE5 5 0.5659 - angle_coeff @angle:br-cc-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204 - angle_coeff @angle:f-c3-na harmonic 113.041 110.410 # SOURCE5 5 0.7067 - angle_coeff @angle:cc-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216 - angle_coeff @angle:ce-cf-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021 - angle_coeff @angle:cc-cc-i harmonic 59.680 125.790 # SOURCE5 5 1.4784 - angle_coeff @angle:c-cg-ch harmonic 58.652 176.690 # SOURCE5 5 0.2913 - angle_coeff @angle:ce-c3-hx harmonic 47.212 110.880 # SOURCE5 5 0.3335 - angle_coeff @angle:cd-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228 - angle_coeff @angle:br-c3-c2 harmonic 63.737 111.170 # SOURCE5 5 1.2445 - angle_coeff @angle:ce-ce-cg harmonic 68.210 114.640 # SOURCE5 5 0.4759 - angle_coeff @angle:cl-cd-nd harmonic 90.599 121.290 # SOURCE5 5 0.8123 - angle_coeff @angle:n-ca-na harmonic 109.145 117.170 # SOURCE5 5 0.3934 - angle_coeff @angle:cx-cd-nd harmonic 83.980 121.600 # SOURCE5 5 0.1341 - angle_coeff @angle:cl-p5-os harmonic 69.550 104.530 # SOURCE5 5 0.1303 - angle_coeff @angle:cx-ss-cy harmonic 73.867 91.640 # SOURCE5 5 0.0761 - angle_coeff @angle:cc-cg-ch harmonic 59.342 177.060 # SOURCE5 5 0.7516 - angle_coeff @angle:cc-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761 - angle_coeff @angle:cq-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997 - angle_coeff @angle:ca-cd-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284 - angle_coeff @angle:f-py-nf harmonic 83.682 108.600 # SOURCE5 47 0.7739 - angle_coeff @angle:ca-nh-cf harmonic 65.017 127.740 # SOURCE5 32 0.9569 - angle_coeff @angle:cf-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472 - angle_coeff @angle:py-nf-py harmonic 111.020 121.410 # SOURCE5 34 1.5196 - angle_coeff @angle:c-cc-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476 - angle_coeff @angle:cc-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535 - angle_coeff @angle:c2-cf-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745 - angle_coeff @angle:ce-cd-os harmonic 87.197 123.070 # SOURCE5 15 1.3662 - angle_coeff @angle:cd-cc-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770 - angle_coeff @angle:cf-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740 - angle_coeff @angle:cf-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642 - angle_coeff @angle:ce-ce-nf harmonic 86.585 120.790 # SOURCE5 9 1.8014 - angle_coeff @angle:cf-no-o harmonic 86.024 118.220 # SOURCE5 11 0.7792 - angle_coeff @angle:h4-cf-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050 - angle_coeff @angle:nf-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990 - angle_coeff @angle:na-cd-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542 - angle_coeff @angle:cc-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300 - angle_coeff @angle:cf-cc-na harmonic 85.967 124.930 # SOURCE5 9 0.9918 - angle_coeff @angle:c-cf-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522 - angle_coeff @angle:ce-cd-n harmonic 86.203 124.200 # SOURCE5 10 0.8706 - angle_coeff @angle:cf-c3-h2 harmonic 46.902 112.270 # SOURCE5 9 0.2011 - angle_coeff @angle:na-cc-na harmonic 115.931 106.600 # SOURCE5 10 1.3968 - angle_coeff @angle:ch-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088 - angle_coeff @angle:cf-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117 - angle_coeff @angle:cg-cc-nc harmonic 85.036 123.030 # SOURCE5 7 0.2371 - angle_coeff @angle:h5-cd-n2 harmonic 63.978 123.280 # SOURCE5 5 1.2554 - angle_coeff @angle:cd-c3-cf harmonic 66.313 110.890 # SOURCE5 7 2.0183 - angle_coeff @angle:nf-cc-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775 - angle_coeff @angle:na-cc-nf harmonic 111.251 122.470 # SOURCE5 7 2.4448 - angle_coeff @angle:nf-cf-ne harmonic 108.272 127.960 # SOURCE5 10 1.2321 - angle_coeff @angle:n-cd-os harmonic 110.414 119.020 # SOURCE5 8 1.4066 - angle_coeff @angle:ce-cf-os harmonic 88.396 120.230 # SOURCE5 8 2.3122 - angle_coeff @angle:br-cf-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148 - angle_coeff @angle:cq-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760 - angle_coeff @angle:cc-ce-nf harmonic 86.147 122.390 # SOURCE5 7 1.4919 - angle_coeff @angle:cf-s4-ss harmonic 74.492 88.650 # SOURCE5 8 0.4156 - angle_coeff @angle:br-cd-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609 - angle_coeff @angle:c-cf-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344 - angle_coeff @angle:c2-cd-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389 - angle_coeff @angle:n2-s4-nf harmonic 122.203 104.290 # SOURCE5 8 0.9503 - angle_coeff @angle:nd-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793 - angle_coeff @angle:c2-cf-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553 - angle_coeff @angle:cd-cd-ne harmonic 87.342 121.680 # SOURCE5 7 1.9093 - angle_coeff @angle:ca-nc-cc harmonic 73.420 104.240 # SOURCE5 8 0.2625 - angle_coeff @angle:cd-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484 - angle_coeff @angle:ca-cf-n harmonic 83.340 118.990 # SOURCE5 8 0.3821 - angle_coeff @angle:h4-cf-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053 - angle_coeff @angle:c3-cf-nf harmonic 83.812 116.230 # SOURCE5 5 1.2988 - angle_coeff @angle:c1-n1-cf harmonic 61.729 176.870 # SOURCE5 7 0.6686 - angle_coeff @angle:c3-n2-cc harmonic 67.858 117.010 # SOURCE5 6 1.8279 - angle_coeff @angle:ca-cf-ch harmonic 67.208 116.470 # SOURCE5 5 1.0847 - angle_coeff @angle:c2-cd-na harmonic 86.738 123.270 # SOURCE5 6 1.9888 - angle_coeff @angle:n2-ce-ne harmonic 111.801 120.690 # SOURCE5 6 1.4522 - angle_coeff @angle:nh-cf-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946 - angle_coeff @angle:cc-c-nf harmonic 87.008 112.220 # SOURCE5 6 0.1806 - angle_coeff @angle:cf-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466 - angle_coeff @angle:nb-ca-nf harmonic 109.027 121.410 # SOURCE5 6 1.6965 - angle_coeff @angle:br-ca-cq harmonic 63.564 121.390 # SOURCE5 7 0.3403 - angle_coeff @angle:cd-cf-cd harmonic 67.224 116.170 # SOURCE5 6 0.4089 - angle_coeff @angle:cf-ce-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760 - angle_coeff @angle:cc-cc-no harmonic 82.299 125.950 # SOURCE5 5 2.2787 - angle_coeff @angle:cf-c3-f harmonic 88.340 110.310 # SOURCE5 6 0.9204 - angle_coeff @angle:cx-cd-na harmonic 81.840 127.210 # SOURCE5 7 2.0873 - angle_coeff @angle:c3-ce-cd harmonic 67.111 117.430 # SOURCE5 5 2.0116 - angle_coeff @angle:cf-cf-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093 - angle_coeff @angle:c-c-cf harmonic 64.646 115.440 # SOURCE5 5 1.0373 - angle_coeff @angle:cf-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559 - angle_coeff @angle:ch-cf-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760 - angle_coeff @angle:cf-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973 - angle_coeff @angle:c-cx-cf harmonic 64.969 116.840 # SOURCE5 7 1.2393 - angle_coeff @angle:c3-ss-ce harmonic 71.418 101.280 # SOURCE5 6 2.4411 - angle_coeff @angle:cf-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991 - angle_coeff @angle:br-cd-nd harmonic 82.466 116.250 # SOURCE5 5 0.0824 - angle_coeff @angle:ca-nf-cc harmonic 67.557 123.670 # SOURCE5 5 2.0742 - angle_coeff @angle:cd-cc-o harmonic 86.659 136.060 # SOURCE5 5 0.5251 - angle_coeff @angle:cd-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548 - angle_coeff @angle:ca-c-nd harmonic 84.546 117.030 # SOURCE5 5 0.2959 - angle_coeff @angle:cc-nf-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762 - angle_coeff @angle:nd-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880 - angle_coeff @angle:c3-s6-nf harmonic 91.348 108.190 # SOURCE5 5 0.2914 - angle_coeff @angle:n-nd-nc harmonic 109.773 119.880 # SOURCE5 5 0.1982 - angle_coeff @angle:nf-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012 - angle_coeff @angle:br-cf-cf harmonic 64.975 115.220 # SOURCE5 6 0.2328 - angle_coeff @angle:cd-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517 - angle_coeff @angle:nd-cd-os harmonic 109.642 121.720 # SOURCE5 5 2.3919 - angle_coeff @angle:br-cf-ce harmonic 63.865 121.600 # SOURCE5 5 1.8246 - angle_coeff @angle:h5-cf-nf harmonic 62.727 113.650 # SOURCE5 5 0.5892 - angle_coeff @angle:br-cd-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204 - angle_coeff @angle:cd-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216 - angle_coeff @angle:cf-ce-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021 - angle_coeff @angle:cd-cd-i harmonic 59.818 125.790 # SOURCE5 5 1.4784 - angle_coeff @angle:c-ch-cg harmonic 58.652 176.690 # SOURCE5 5 0.2913 - angle_coeff @angle:cf-c3-hx harmonic 47.217 110.880 # SOURCE5 5 0.3335 - angle_coeff @angle:cf-cf-ch harmonic 68.210 114.640 # SOURCE5 5 0.4759 - angle_coeff @angle:cl-cc-nc harmonic 90.599 121.290 # SOURCE5 5 0.8123 - angle_coeff @angle:cx-cc-nc harmonic 83.980 121.600 # SOURCE5 5 0.1341 - angle_coeff @angle:cd-ch-cg harmonic 59.342 177.060 # SOURCE5 5 0.7516 - angle_coeff @angle:cd-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761 - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw - @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow - @angle:br-c1-br @atom:br @atom:c1 @atom:br - @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 - @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 - @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 - @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 - @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca - @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl - @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f - @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha - @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc - @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i - @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 - @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 - @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 - @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 - @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n - @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na - @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh - @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no - @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o - @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh - @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os - @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 - @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 - @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 - @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 - @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 - @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 - @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s - @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh - @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss - @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 - @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce - @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 - @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o - @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 - @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 - @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg - @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 - @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca - @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 - @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha - @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha - @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl - @angle:f-c1-f @atom:f @atom:c1 @atom:f - @angle:i-c1-i @atom:i @atom:c1 @atom:i - @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 - @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 - @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh - @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os - @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 - @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss - @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 - @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o - @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s - @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3 - @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4 - @angle:na-c1-na @atom:na @atom:c1 @atom:na - @angle:ne-c1-o @atom:ne @atom:c1 @atom:o - @angle:ne-c1-s @atom:ne @atom:c1 @atom:s - @angle:nf-c1-o @atom:nf @atom:c1 @atom:o - @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh - @angle:n-c1-n @atom:n @atom:c1 @atom:n - @angle:no-c1-no @atom:no @atom:c1 @atom:no - @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh - @angle:o-c1-o @atom:o @atom:c1 @atom:o - @angle:os-c1-os @atom:os @atom:c1 @atom:os - @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2 - @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3 - @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4 - @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5 - @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2 - @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4 - @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6 - @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh - @angle:s-c1-s @atom:s @atom:c1 @atom:s - @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss - @angle:br-c2-br @atom:br @atom:c2 @atom:br - @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2 - @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3 - @angle:br-c2-ce @atom:br @atom:c2 @atom:ce - @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4 - @angle:br-c2-ha @atom:br @atom:c2 @atom:ha - @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1 - @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2 - @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3 - @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f - @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha - @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2 - @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3 - @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca - @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc - @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd - @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl - @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx - @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy - @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f - @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4 - @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha - @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc - @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx - @angle:c2-c2-i @atom:c2 @atom:c2 @atom:i - @angle:c2-c2-n1 @atom:c2 @atom:c2 @atom:n1 - @angle:c2-c2-n2 @atom:c2 @atom:c2 @atom:n2 - @angle:c2-c2-n3 @atom:c2 @atom:c2 @atom:n3 - @angle:c2-c2-n4 @atom:c2 @atom:c2 @atom:n4 - @angle:c2-c2-n @atom:c2 @atom:c2 @atom:n - @angle:c2-c2-na @atom:c2 @atom:c2 @atom:na - @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh - @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no - @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o - @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh - @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os - @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2 - @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3 - @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4 - @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5 - @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4 - @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6 - @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s - @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh - @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss - @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3 - @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc - @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd - @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce - @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf - @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4 - @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha - @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc - @angle:c3-c2-n2 @atom:c3 @atom:c2 @atom:n2 - @angle:c3-c2-n @atom:c3 @atom:c2 @atom:n - @angle:c3-c2-na @atom:c3 @atom:c2 @atom:na - @angle:c3-c2-ne @atom:c3 @atom:c2 @atom:ne - @angle:c3-c2-nf @atom:c3 @atom:c2 @atom:nf - @angle:c3-c2-nh @atom:c3 @atom:c2 @atom:nh - @angle:c3-c2-o @atom:c3 @atom:c2 @atom:o - @angle:c3-c2-oh @atom:c3 @atom:c2 @atom:oh - @angle:c3-c2-os @atom:c3 @atom:c2 @atom:os - @angle:c3-c2-p2 @atom:c3 @atom:c2 @atom:p2 - @angle:c3-c2-s @atom:c3 @atom:c2 @atom:s - @angle:c3-c2-ss @atom:c3 @atom:c2 @atom:ss - @angle:ca-c2-ca @atom:ca @atom:c2 @atom:ca - @angle:ca-c2-hc @atom:ca @atom:c2 @atom:hc - @angle:c-c2-c2 @atom:c @atom:c2 @atom:c2 - @angle:c-c2-c3 @atom:c @atom:c2 @atom:c3 - @angle:c-c2-c @atom:c @atom:c2 @atom:c - @angle:cc-c2-h4 @atom:cc @atom:c2 @atom:h4 - @angle:cc-c2-ha @atom:cc @atom:c2 @atom:ha - @angle:cc-c2-nh @atom:cc @atom:c2 @atom:nh - @angle:cc-c2-o @atom:cc @atom:c2 @atom:o - @angle:cd-c2-ha @atom:cd @atom:c2 @atom:ha - @angle:ce-c2-cl @atom:ce @atom:c2 @atom:cl - @angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4 - @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha - @angle:ce-c2-na @atom:ce @atom:c2 @atom:na - @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh - @angle:ce-c2-no @atom:ce @atom:c2 @atom:no - @angle:ce-c2-o @atom:ce @atom:c2 @atom:o - @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh - @angle:ce-c2-os @atom:ce @atom:c2 @atom:os - @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha - @angle:c-c2-ha @atom:c @atom:c2 @atom:ha - @angle:c-c2-hc @atom:c @atom:c2 @atom:hc - @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl - @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4 - @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha - @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha - @angle:f-c2-f @atom:f @atom:c2 @atom:f - @angle:f-c2-ha @atom:f @atom:c2 @atom:ha - @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2 - @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n - @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na - @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne - @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh - @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no - @angle:h4-c2-os @atom:h4 @atom:c2 @atom:os - @angle:h4-c2-ss @atom:h4 @atom:c2 @atom:ss - @angle:h5-c2-n2 @atom:h5 @atom:c2 @atom:n2 - @angle:h5-c2-na @atom:h5 @atom:c2 @atom:na - @angle:h5-c2-ne @atom:h5 @atom:c2 @atom:ne - @angle:h5-c2-nh @atom:h5 @atom:c2 @atom:nh - @angle:ha-c2-ha @atom:ha @atom:c2 @atom:ha - @angle:ha-c2-n1 @atom:ha @atom:c2 @atom:n1 - @angle:ha-c2-n2 @atom:ha @atom:c2 @atom:n2 - @angle:ha-c2-n3 @atom:ha @atom:c2 @atom:n3 - @angle:ha-c2-n @atom:ha @atom:c2 @atom:n - @angle:ha-c2-na @atom:ha @atom:c2 @atom:na - @angle:ha-c2-ne @atom:ha @atom:c2 @atom:ne - @angle:ha-c2-nf @atom:ha @atom:c2 @atom:nf - @angle:ha-c2-nh @atom:ha @atom:c2 @atom:nh - @angle:ha-c2-no @atom:ha @atom:c2 @atom:no - @angle:ha-c2-o @atom:ha @atom:c2 @atom:o - @angle:ha-c2-oh @atom:ha @atom:c2 @atom:oh - @angle:ha-c2-os @atom:ha @atom:c2 @atom:os - @angle:ha-c2-p2 @atom:ha @atom:c2 @atom:p2 - @angle:ha-c2-p3 @atom:ha @atom:c2 @atom:p3 - @angle:ha-c2-p4 @atom:ha @atom:c2 @atom:p4 - @angle:ha-c2-p5 @atom:ha @atom:c2 @atom:p5 - @angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe - @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf - @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2 - @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4 - @angle:ha-c2-s @atom:ha @atom:c2 @atom:s - @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6 - @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh - @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss - @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc - @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2 - @angle:hc-c2-n @atom:hc @atom:c2 @atom:n - @angle:hc-c2-na @atom:hc @atom:c2 @atom:na - @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh - @angle:hc-c2-no @atom:hc @atom:c2 @atom:no - @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh - @angle:hc-c2-os @atom:hc @atom:c2 @atom:os - @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3 - @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5 - @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4 - @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6 - @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh - @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss - 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@angle:n2-s4-ne @atom:n2 @atom:s4 @atom:ne - @angle:nc-c-s @atom:nc @atom:c @atom:s - @angle:o-sy-ss @atom:o @atom:sy @atom:ss - @angle:c2-ce-ss @atom:c2 @atom:ce @atom:ss - @angle:c3-cx-ca @atom:c3 @atom:cx @atom:ca - @angle:cc-cc-nf @atom:cc @atom:cc @atom:nf - @angle:ca-nd-cd @atom:ca @atom:nd @atom:cd - @angle:cc-n2-oh @atom:cc @atom:n2 @atom:oh - @angle:ca-os-sy @atom:ca @atom:os @atom:sy - @angle:hx-c3-p5 @atom:hx @atom:c3 @atom:p5 - @angle:ca-ce-n @atom:ca @atom:ce @atom:n - @angle:h4-ce-sx @atom:h4 @atom:ce @atom:sx - @angle:c3-ce-ne @atom:c3 @atom:ce @atom:ne - @angle:c1-n1-ce @atom:c1 @atom:n1 @atom:ce - @angle:c3-n2-cd @atom:c3 @atom:n2 @atom:cd - @angle:cc-c3-h2 @atom:cc @atom:c3 @atom:h2 - @angle:ca-ce-cg @atom:ca @atom:ce @atom:cg - @angle:c2-cc-na @atom:c2 @atom:cc @atom:na - @angle:ca-c3-s4 @atom:ca @atom:c3 @atom:s4 - @angle:n2-cf-nf @atom:n2 @atom:cf @atom:nf - @angle:ce-cf-ss @atom:ce @atom:cf @atom:ss - @angle:c3-cx-ss @atom:c3 @atom:cx @atom:ss - @angle:nh-ce-nh @atom:nh @atom:ce @atom:nh - @angle:cd-c-ne @atom:cd @atom:c @atom:ne - @angle:na-c3-ss @atom:na @atom:c3 @atom:ss - @angle:cf-cf-os @atom:cf @atom:cf @atom:os - @angle:cx-c3-h2 @atom:cx @atom:c3 @atom:h2 - @angle:cv-ss-cy @atom:cv @atom:ss @atom:cy - @angle:ss-cy-ss @atom:ss @atom:cy @atom:ss - @angle:ce-cx-os @atom:ce @atom:cx @atom:os - @angle:nb-ca-ne @atom:nb @atom:ca @atom:ne - @angle:br-ca-nb @atom:br @atom:ca @atom:nb - @angle:c3-nh-os @atom:c3 @atom:nh @atom:os - @angle:c2-nh-p5 @atom:c2 @atom:nh @atom:p5 - @angle:br-ca-cp @atom:br @atom:ca @atom:cp - @angle:cc-ce-cc @atom:cc @atom:ce @atom:cc - @angle:c3-nh-s6 @atom:c3 @atom:nh @atom:s6 - @angle:cx-c3-na @atom:cx @atom:c3 @atom:na - @angle:ca-os-p3 @atom:ca @atom:os @atom:p3 - @angle:ce-cf-sy @atom:ce @atom:cf @atom:sy - @angle:ca-n2-n1 @atom:ca @atom:n2 @atom:n1 - @angle:cd-cd-no @atom:cd @atom:cd @atom:no - @angle:na-n2-os @atom:na @atom:n2 @atom:os - @angle:ce-c3-f @atom:ce @atom:c3 @atom:f - @angle:cx-cc-na @atom:cx @atom:cc @atom:na - @angle:n-n2-na @atom:n @atom:n2 @atom:na - @angle:c3-cf-cc @atom:c3 @atom:cf @atom:cc - @angle:ca-na-cy @atom:ca @atom:na @atom:cy - @angle:h1-c3-py @atom:h1 @atom:c3 @atom:py - @angle:cy-s6-cy @atom:cy @atom:s6 @atom:cy - @angle:ce-ce-s4 @atom:ce @atom:ce @atom:s4 - @angle:c3-p3-cy @atom:c3 @atom:p3 @atom:cy - @angle:h2-cx-os @atom:h2 @atom:cx @atom:os - @angle:c-c-ce @atom:c @atom:c @atom:ce - @angle:ce-cy-h1 @atom:ce @atom:cy @atom:h1 - @angle:cx-c3-ss @atom:cx @atom:c3 @atom:ss - @angle:cg-ce-ss @atom:cg @atom:ce @atom:ss - @angle:br-cy-cy @atom:br @atom:cy @atom:cy - @angle:c-cy-cl @atom:c @atom:cy @atom:cl - @angle:c-cx-n @atom:c @atom:cx @atom:n - @angle:br-c3-f @atom:br @atom:c3 @atom:f - @angle:c3-n4-cy @atom:c3 @atom:n4 @atom:cy - @angle:ce-cv-ss @atom:ce @atom:cv @atom:ss - @angle:cc-cd-i @atom:cc @atom:cd @atom:i - @angle:c2-ss-ca @atom:c2 @atom:ss @atom:ca - @angle:c-cx-ce @atom:c @atom:cx @atom:ce - @angle:cy-nh-cy @atom:cy @atom:nh @atom:cy - @angle:cx-c-h4 @atom:cx @atom:c @atom:h4 - @angle:c-n4-c3 @atom:c @atom:n4 @atom:c3 - @angle:f-cy-py @atom:f @atom:cy @atom:py - @angle:n2-c3-ss @atom:n2 @atom:c3 @atom:ss - @angle:c3-ss-cf @atom:c3 @atom:ss @atom:cf - @angle:ce-cy-hc @atom:ce @atom:cy @atom:hc - @angle:br-cc-nc @atom:br @atom:cc @atom:nc - @angle:h3-c3-n @atom:h3 @atom:c3 @atom:n - @angle:ca-ne-cd @atom:ca @atom:ne @atom:cd - @angle:cx-n-cy @atom:cx @atom:n @atom:cy - @angle:cl-c3-s4 @atom:cl @atom:c3 @atom:s4 - @angle:cp-cq-nb @atom:cp @atom:cq @atom:nb - @angle:cc-cd-o @atom:cc @atom:cd @atom:o - @angle:hx-cy-hx @atom:hx @atom:cy @atom:hx - @angle:cc-na-sy @atom:cc @atom:na @atom:sy - @angle:h1-cy-na @atom:h1 @atom:cy @atom:na - @angle:h4-cf-sy @atom:h4 @atom:cf @atom:sy - @angle:c-p5-c3 @atom:c @atom:p5 @atom:c3 - @angle:ca-c-nc @atom:ca @atom:c @atom:nc - @angle:c3-os-sy @atom:c3 @atom:os @atom:sy - @angle:cd-ne-sy @atom:cd @atom:ne @atom:sy - @angle:cx-ca-nb @atom:cx @atom:ca @atom:nb - @angle:nc-ss-ss @atom:nc @atom:ss @atom:ss - @angle:hp-p5-os @atom:hp @atom:p5 @atom:os - @angle:ca-n-oh @atom:ca @atom:n @atom:oh - @angle:c3-s6-ne @atom:c3 @atom:s6 @atom:ne - @angle:c1-cx-h1 @atom:c1 @atom:cx @atom:h1 - @angle:na-c3-oh @atom:na @atom:c3 @atom:oh - @angle:n-nc-nd @atom:n @atom:nc @atom:nd - @angle:c3-na-nb @atom:c3 @atom:na @atom:nb - @angle:ne-c-os @atom:ne @atom:c @atom:os - @angle:br-ce-ce @atom:br @atom:ce @atom:ce - @angle:cc-c2-oh @atom:cc @atom:c2 @atom:oh - @angle:c1-cx-os @atom:c1 @atom:cx @atom:os - @angle:nc-cc-os @atom:nc @atom:cc @atom:os - @angle:br-ce-cf @atom:br @atom:ce @atom:cf - @angle:cy-c3-f @atom:cy @atom:c3 @atom:f - @angle:h5-ce-ne @atom:h5 @atom:ce @atom:ne - @angle:n3-py-n3 @atom:n3 @atom:py @atom:n3 - @angle:br-cc-ca @atom:br @atom:cc @atom:ca - @angle:f-c3-na @atom:f @atom:c3 @atom:na - @angle:cc-c3-s4 @atom:cc @atom:c3 @atom:s4 - @angle:ce-cf-sx @atom:ce @atom:cf @atom:sx - @angle:cc-cc-i @atom:cc @atom:cc @atom:i - @angle:c-cg-ch @atom:c @atom:cg @atom:ch - @angle:ce-c3-hx @atom:ce @atom:c3 @atom:hx - @angle:cd-na-cy @atom:cd @atom:na @atom:cy - @angle:br-c3-c2 @atom:br @atom:c3 @atom:c2 - @angle:ce-ce-cg @atom:ce @atom:ce @atom:cg - @angle:cl-cd-nd @atom:cl @atom:cd @atom:nd - @angle:n-ca-na @atom:n @atom:ca @atom:na - @angle:cx-cd-nd @atom:cx @atom:cd @atom:nd - @angle:cl-p5-os @atom:cl @atom:p5 @atom:os - @angle:cx-ss-cy @atom:cx @atom:ss @atom:cy - @angle:cc-cg-ch @atom:cc @atom:cg @atom:ch - @angle:cc-sy-oh @atom:cc @atom:sy @atom:oh - @angle:cq-ca-os @atom:cq @atom:ca @atom:os - @angle:ca-cd-ca @atom:ca @atom:cd @atom:ca - @angle:f-py-nf @atom:f @atom:py @atom:nf - @angle:ca-nh-cf @atom:ca @atom:nh @atom:cf - @angle:cf-cx-cx @atom:cf @atom:cx @atom:cx - @angle:py-nf-py @atom:py @atom:nf @atom:py - @angle:c-cc-ss @atom:c @atom:cc @atom:ss - @angle:cc-na-cx @atom:cc @atom:na @atom:cx - @angle:c2-cf-cx @atom:c2 @atom:cf @atom:cx - @angle:ce-cd-os @atom:ce @atom:cd @atom:os - @angle:cd-cc-cx @atom:cd @atom:cc @atom:cx - @angle:cf-n1-n1 @atom:cf @atom:n1 @atom:n1 - @angle:cf-n-hn @atom:cf @atom:n @atom:hn - @angle:ce-ce-nf @atom:ce @atom:ce @atom:nf - @angle:cf-no-o @atom:cf @atom:no @atom:o - @angle:h4-cf-nh @atom:h4 @atom:cf @atom:nh - @angle:nf-c-s @atom:nf @atom:c @atom:s - @angle:na-cd-sh @atom:na @atom:cd @atom:sh - @angle:cc-cy-hc @atom:cc @atom:cy @atom:hc - @angle:cf-cc-na @atom:cf @atom:cc @atom:na - @angle:c-cf-h4 @atom:c @atom:cf @atom:h4 - @angle:ce-cd-n @atom:ce @atom:cd @atom:n - @angle:cf-c3-h2 @atom:cf @atom:c3 @atom:h2 - @angle:na-cc-na @atom:na @atom:cc @atom:na - @angle:ch-ca-nb @atom:ch @atom:ca @atom:nb - @angle:cf-c2-f @atom:cf @atom:c2 @atom:f - @angle:cg-cc-nc @atom:cg @atom:cc @atom:nc - @angle:h5-cd-n2 @atom:h5 @atom:cd @atom:n2 - @angle:cd-c3-cf @atom:cd @atom:c3 @atom:cf - @angle:nf-cc-ss @atom:nf @atom:cc @atom:ss - @angle:na-cc-nf @atom:na @atom:cc @atom:nf - @angle:nf-cf-ne @atom:nf @atom:cf @atom:ne - @angle:n-cd-os @atom:n @atom:cd @atom:os - @angle:ce-cf-os @atom:ce @atom:cf @atom:os - @angle:br-cf-c2 @atom:br @atom:cf @atom:c2 - @angle:cq-nb-na @atom:cq @atom:nb @atom:na - @angle:cc-ce-nf @atom:cc @atom:ce @atom:nf - @angle:cf-s4-ss @atom:cf @atom:s4 @atom:ss - @angle:br-cd-ss @atom:br @atom:cd @atom:ss - @angle:c-cf-ss @atom:c @atom:cf @atom:ss - @angle:c2-cd-ss @atom:c2 @atom:cd @atom:ss - @angle:n2-s4-nf @atom:n2 @atom:s4 @atom:nf - @angle:nd-c-s @atom:nd @atom:c @atom:s - @angle:c2-cf-ss @atom:c2 @atom:cf @atom:ss - @angle:cd-cd-ne @atom:cd @atom:cd @atom:ne - @angle:ca-nc-cc @atom:ca @atom:nc @atom:cc - @angle:cd-n2-oh @atom:cd @atom:n2 @atom:oh - @angle:ca-cf-n @atom:ca @atom:cf @atom:n - @angle:h4-cf-sx @atom:h4 @atom:cf @atom:sx - @angle:c3-cf-nf @atom:c3 @atom:cf @atom:nf - @angle:c1-n1-cf @atom:c1 @atom:n1 @atom:cf - @angle:c3-n2-cc @atom:c3 @atom:n2 @atom:cc - @angle:ca-cf-ch @atom:ca @atom:cf @atom:ch - @angle:c2-cd-na @atom:c2 @atom:cd @atom:na - @angle:n2-ce-ne @atom:n2 @atom:ce @atom:ne - @angle:nh-cf-nh @atom:nh @atom:cf @atom:nh - @angle:cc-c-nf @atom:cc @atom:c @atom:nf - @angle:cf-cx-os @atom:cf @atom:cx @atom:os - @angle:nb-ca-nf @atom:nb @atom:ca @atom:nf - @angle:br-ca-cq @atom:br @atom:ca @atom:cq - @angle:cd-cf-cd @atom:cd @atom:cf @atom:cd - @angle:cf-ce-sy @atom:cf @atom:ce @atom:sy - @angle:cc-cc-no @atom:cc @atom:cc @atom:no - @angle:cf-c3-f @atom:cf @atom:c3 @atom:f - @angle:cx-cd-na @atom:cx @atom:cd @atom:na - @angle:c3-ce-cd @atom:c3 @atom:ce @atom:cd - @angle:cf-cf-s4 @atom:cf @atom:cf @atom:s4 - @angle:c-c-cf @atom:c @atom:c @atom:cf - @angle:cf-cy-h1 @atom:cf @atom:cy @atom:h1 - @angle:ch-cf-ss @atom:ch @atom:cf @atom:ss - @angle:cf-cv-ss @atom:cf @atom:cv @atom:ss - @angle:c-cx-cf @atom:c @atom:cx @atom:cf - @angle:c3-ss-ce @atom:c3 @atom:ss @atom:ce - @angle:cf-cy-hc @atom:cf @atom:cy @atom:hc - @angle:br-cd-nd @atom:br @atom:cd @atom:nd - @angle:ca-nf-cc @atom:ca @atom:nf @atom:cc - @angle:cd-cc-o @atom:cd @atom:cc @atom:o - @angle:cd-na-sy @atom:cd @atom:na @atom:sy - @angle:ca-c-nd @atom:ca @atom:c @atom:nd - @angle:cc-nf-sy @atom:cc @atom:nf @atom:sy - @angle:nd-ss-ss @atom:nd @atom:ss @atom:ss - @angle:c3-s6-nf @atom:c3 @atom:s6 @atom:nf - @angle:n-nd-nc @atom:n @atom:nd @atom:nc - @angle:nf-c-os @atom:nf @atom:c @atom:os - @angle:br-cf-cf @atom:br @atom:cf @atom:cf - @angle:cd-c2-oh @atom:cd @atom:c2 @atom:oh - @angle:nd-cd-os @atom:nd @atom:cd @atom:os - @angle:br-cf-ce @atom:br @atom:cf @atom:ce - @angle:h5-cf-nf @atom:h5 @atom:cf @atom:nf - @angle:br-cd-ca @atom:br @atom:cd @atom:ca - @angle:cd-c3-s4 @atom:cd @atom:c3 @atom:s4 - @angle:cf-ce-sx @atom:cf @atom:ce @atom:sx - @angle:cd-cd-i @atom:cd @atom:cd @atom:i - @angle:c-ch-cg @atom:c @atom:ch @atom:cg - @angle:cf-c3-hx @atom:cf @atom:c3 @atom:hx - @angle:cf-cf-ch @atom:cf @atom:cf @atom:ch - @angle:cl-cc-nc @atom:cl @atom:cc @atom:nc - @angle:cx-cc-nc @atom:cx @atom:cc @atom:nc - @angle:cd-ch-cg @atom:cd @atom:ch @atom:cg - @angle:cd-sy-oh @atom:cd @atom:sy @atom:oh - } # (end of Angles By Type) - - write_once("In Settings") { - dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X - dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 - dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) - dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X - dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 - dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 - dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X - dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 - dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 - dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 - dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 - dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 - dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 - dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 - dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 - dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 - dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 - dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 - dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 - dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 - dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 - dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 - dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 - dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 - dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 - dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 - dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 - dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 - dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 - dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 - dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 - dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 - dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 - dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 - dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 - dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 - dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 - dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 - dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 - dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 - dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 - dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 - dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 - dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X - dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 - dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X - dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 - dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X - dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 - dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 - dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X - dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 - dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X - dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 - dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 - dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 - dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 - dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 - dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 - dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 - dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 - dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 - dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 - dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 - dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 - dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 - dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 - dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 - dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 - dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 - dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 - dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 - dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 - dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 - dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 - dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 - dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 - dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 - dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 - dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 - dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 - dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 - dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 - dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 - dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 - dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 - dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 - dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 - dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 - dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 - dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 - dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 - dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 - dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 - dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 - dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 - dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 - dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 - dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 - dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 - dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 - dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 - dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 - dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 - dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 - dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 - dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 - dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 - dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 - dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 - dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 - dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 - dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 - dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 - dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 - dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 - dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 - dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 - dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 - dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 - dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 - dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 - dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 - dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 - dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 - dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 - dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 - dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 - dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 - dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 - dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 - dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 - dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 - dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 - dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 - dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 - dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 - dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 - dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 - dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 - dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 - dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 - dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 - dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 - dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 - dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 - dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 - dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 - dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 - dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 - dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 - dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 - dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 - dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 - dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 - dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 - dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 - dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 - dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 - dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 - dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 - dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 - dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 - dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 - dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 - dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 - dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 - dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 - dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 - dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 - dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 - dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 - dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 - dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 - dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 - dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 - dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 - dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 - dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 - dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 - dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 - dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 - dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 - dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 - dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 - dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 - dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 - dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 - dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 - dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 - dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 - dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 - dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 - dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 - dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 - dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 - dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 - dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 - dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 - dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 - dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 - dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 - dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 - dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 - dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 - dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 - dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 - dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 - dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 - dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 - dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 - dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 - dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 - dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 - dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 - dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 - dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 - dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 - dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 - dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 - dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 - dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 - dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 - dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 - dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 - dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW - dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 TorType=1 - dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # TorType=1 - dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 TorType=1 - dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK TorType=1 - dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.156 3 0.0 0.7 2 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.156 3 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.383 3 0.0 3.95 1 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.5 3 0.0 1.82 1 0.0 # m9 GA AUE=0.9626 RMSE=1.1958 TorType=2 - dihedral_coeff @dihedral:c-n-c2-c2 fourier 2 1.57 2 180.0 1.53 1 180.0 # c25 GA AUE=0.3367 RMSE=0.3900 TorType=2 - dihedral_coeff @dihedral:c3-ss-c2-c2 fourier 2 1.28 2 180.0 1.2 3 180.0 # c39 GA AUE=0.3908 RMSE=0.4760 TorType=2 - dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 5.29 2 180.0 0.4 1 180.0 # c22 GA AUE=2.0091 RMSE=3.0745 TorType=2 - dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.13 3 0.0 0.29 2 180.0 0.11 1 0.0 # c42 GA AUE=0.2975 RMSE=0.3306 TorType=2 - dihedral_coeff @dihedral:n-c-c3-c3 fourier 2 0.0 4 180.0 0.71 2 180.0 # p20 GA AUE=0.5445 RMSE=0.7015 TorType=2 - dihedral_coeff @dihedral:c3-os-c3-c3 fourier 2 0.24 3 0.0 0.16 2 0.0 # p29 GA AUE=0.4256 RMSE=0.5201 TorType=2 - dihedral_coeff @dihedral:ca-nh-n3-c3 fourier 1 1.12 2 0.0 # c115 SS AUE=2.2848 RMSE=2.9445 TorType=2 - dihedral_coeff @dihedral:hs-sh-ss-c3 fourier 2 1.6 3 0.0 2.81 2 0.0 # c223 GA AUE=0.7163 RMSE=0.8348 TorType=2 - dihedral_coeff @dihedral:ho-oh-nh-ca fourier 2 1.43 1 0.0 0.5 2 0.0 # c156 GA AUE=0.4441 RMSE=0.5406 TorType=2 - dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.5 3 0.0 0.93 1 0.0 # m8 GA AUE=0.9322 RMSE=1.0556 TorType=2 - dihedral_coeff @dihedral:c-n-c3-c3 fourier 3 0.1 4 180.0 0.17 3 0.0 1.02 1 180.0 # p19 GA AUE=0.2882 RMSE=0.4031 TorType=2 - dihedral_coeff @dihedral:c2-p2-n-c fourier 2 1.48 2 180.0 2.15 1 180.0 # c88 GA AUE=0.5049 RMSE=0.6214 TorType=2 - dihedral_coeff @dihedral:f-c3-c3-f fourier 2 1.0 3 0.0 0.64 1 180.0 # m7 GA AUE=1.3130 RMSE=1.6963 TorType=2 - dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.36 3 180.0 1.47 1 0.0 # c23 GA AUE=0.0738 RMSE=0.0893 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.21 3 0.0 0.08 1 0.0 # m5 GA AUE=0.2036 RMSE=0.2389 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.08 3 0.0 # m2 SS AUE=0.2468 RMSE=0.2989 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.22 3 0.0 0.25 1 180.0 # m4 GA AUE=0.1732 RMSE=0.2055 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.22 3 0.0 1.97 1 180.0 # m3 GA AUE=0.0868 RMSE=0.1021 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.12 3 0.0 # m1 SS AUE=0.2420 RMSE=0.2944 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.18 3 0.0 0.51 1 0.0 # m11 GA AUE=0.1021 RMSE=0.1307 TorType=2 - dihedral_coeff @dihedral:n-c-c3-n fourier 2 0.1 1 180.0 2.12 2 180.0 # p17 GA AUE=0.9129 RMSE=1.0401 TorType=2 - dihedral_coeff @dihedral:oh-c3-c3-os fourier 3 1.01 3 0.0 0.0 2 0.0 0.02 1 180.0 # suger5ring,suger6ring GA AUE=0.6597 RMSE=0.8978 TorType=2 - dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.0 3 0.0 2.61 2 0.0 # c191 GA AUE=0.2324 RMSE=0.3542 TorType=2 - dihedral_coeff @dihedral:c3-n-c-c3 fourier 2 0.26 2 180.0 0.5 1 0.0 # c5 GA AUE=0.9706 RMSE=1.2796 TorType=2 - dihedral_coeff @dihedral:c3-os-c-c3 fourier 3 1.58 1 180.0 3.18 2 180.0 0.73 3 0.0 # c13 GA AUE=0.2469 RMSE=0.2990 TorType=2 - dihedral_coeff @dihedral:hs-sh-c-c3 fourier 2 1.08 2 180.0 1.92 1 180.0 # c18 GA AUE=0.2126 RMSE=0.3029 TorType=2 - dihedral_coeff @dihedral:os-c3-os-c3 fourier 3 0.0 3 180.0 1.24 2 0.0 0.97 1 180.0 # cococ,lactose2,t12 GA AUE=0.8913 RMSE=1.4261 TorType=2 - dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.15 2 0.0 0.89 3 0.0 # c226,p2 GA AUE=0.4785 RMSE=0.5249 TorType=2 - dihedral_coeff @dihedral:o-c-c3-hc fourier 2 0.83 1 0.0 0.04 3 180.0 # CH3COO,CH3COOH GA AUE=0.0144 RMSE=0.0193 TorType=2 - dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 1 0.0 3 0.0 # m19 SS AUE=0.1539 RMSE=0.2110 TorType=2 - dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.9 3 0.0 1.13 2 0.0 # p5,ch2oh2 GA AUE=0.9894 RMSE=1.1930 TorType=2 - dihedral_coeff @dihedral:os-c3-c3-os fourier 3 0.0 3 0.0 0.0 2 180.0 0.17 1 180.0 # p28,suger5ring,suger6ring,coccoc GA AUE=1.1750 RMSE=1.6708 TorType=2 - dihedral_coeff @dihedral:c1-c1-c3-c1 fourier 1 0.0 2 0.0 # t5 SS AUE=0.0048 RMSE=0.0058 TorType=3 - dihedral_coeff @dihedral:c2-c2-c3-c2 fourier 1 0.112 2 0.0 # t4 SS AUE=0.5917 RMSE=0.7276 TorType=3 - dihedral_coeff @dihedral:c2-ce-ca-ca fourier 1 0.505 2 180.0 # add6f SS AUE=0.2273 RMSE=0.3302 TorType=3 - dihedral_coeff @dihedral:c2-ce-ce-c3 fourier 1 0.5 2 180.0 # set1_2 SS AUE=0.6541 RMSE=0.8643 TorType=3 - dihedral_coeff @dihedral:c2-cf-cd-cc fourier 1 0.5 2 180.0 # add6d SS AUE=0.3708 RMSE=0.4956 TorType=3 - dihedral_coeff @dihedral:c2-n2-c3-n2 fourier 2 1.57 2 180.0 2.73 1 180.0 # t14 GA AUE=1.3428 RMSE=1.6221 TorType=3 - dihedral_coeff @dihedral:c2-n2-na-cd fourier 1 1.575 2 180.0 # c99 SS AUE=0.2455 RMSE=0.3271 TorType=3 - dihedral_coeff @dihedral:c2-n2-n-c fourier 1 2.79 1 180.0 # c80 SS AUE=2.1704 RMSE=2.7351 TorType=3 - dihedral_coeff @dihedral:c2-n2-nh-c2 fourier 1 1.2 2 0.0 # set3_6 SS AUE=1.7161 RMSE=2.4147 TorType=3 - dihedral_coeff @dihedral:c2-ne-ca-ca fourier 1 0.495 3 0.0 # c63 SS AUE=1.1301 RMSE=1.4142 TorType=3 - dihedral_coeff @dihedral:c2-ne-ce-c2 fourier 1 0.17 2 180.0 # c26 SS AUE=0.7462 RMSE=0.9083 TorType=3 - dihedral_coeff @dihedral:c2-ne-ce-c3 fourier 1 0.82 2 0.0 # set1_6 SS AUE=0.2966 RMSE=0.4200 TorType=3 - dihedral_coeff @dihedral:c2-nh-c2-c2 fourier 1 0.98 2 180.0 # set3_2 SS AUE=0.5762 RMSE=0.7682 TorType=3 - dihedral_coeff @dihedral:c2-nh-c2-c3 fourier 1 3.14 2 180.0 # set3_26 SS AUE=0.5612 RMSE=0.7360 TorType=3 - dihedral_coeff @dihedral:c2-nh-c3-h1 fourier 1 0.4 3 0.0 # set3_3 SS AUE=0.2455 RMSE=0.3092 TorType=3 - dihedral_coeff @dihedral:c2-nh-ca-ca fourier 1 0.55 2 180.0 # set3_4 SS AUE=0.8992 RMSE=1.3720 TorType=3 - dihedral_coeff @dihedral:c2-nh-nh-c2 fourier 1 2.93 3 0.0 # set3_24 SS AUE=2.3906 RMSE=3.0117 TorType=3 - dihedral_coeff @dihedral:c2-p2-c3-p2 fourier 1 2.07 1 180.0 # t18 SS AUE=0.4761 RMSE=0.6635 TorType=3 - dihedral_coeff @dihedral:c2-p2-n4-hn fourier 1 0.0 3 180.0 # c133 SS AUE=0.2623 RMSE=0.3265 TorType=3 - dihedral_coeff @dihedral:c2-p2-na-cc fourier 1 1.83 2 180.0 # c146 SS AUE=0.3236 RMSE=0.3673 TorType=3 - dihedral_coeff @dihedral:c2-p2-nh-c2 fourier 1 1.33 2 180.0 # set3_14 SS AUE=0.4660 RMSE=0.7730 TorType=3 - dihedral_coeff @dihedral:c2-p2-nh-c3 fourier 1 2.4 2 180.0 # c119 SS AUE=1.0662 RMSE=1.4725 TorType=3 - dihedral_coeff @dihedral:c2-p2-nh-ca fourier 1 1.88 1 180.0 # c158 SS AUE=1.5854 RMSE=1.8810 TorType=3 - dihedral_coeff @dihedral:c2-pe-ca-ca fourier 1 1.065 2 180.0 # c71 SS AUE=0.2838 RMSE=0.3291 TorType=3 - dihedral_coeff @dihedral:c2-pe-ce-c2 fourier 1 0.825 2 180.0 # c34 SS AUE=0.3082 RMSE=0.3467 TorType=3 - dihedral_coeff @dihedral:c2-pe-ce-c3 fourier 1 3.64 1 180.0 # set1_14 SS AUE=0.2869 RMSE=0.3329 TorType=3 - dihedral_coeff @dihedral:c2-pe-ne-c2 fourier 1 0.29 1 0.0 # c104 SS AUE=0.4118 RMSE=0.5379 TorType=3 - dihedral_coeff @dihedral:c2-pe-pe-c2 fourier 1 0.68 2 180.0 # c196 SS AUE=0.2486 RMSE=0.3241 TorType=3 - dihedral_coeff @dihedral:c3-c2-nh-ca fourier 2 1.16 2 180.0 1.88 1 0.0 # set1_10 GA AUE=0.3625 RMSE=0.5970 TorType=3 - dihedral_coeff @dihedral:c3-c3-c3-hc fourier 1 0.08 3 0.0 # t2 SS AUE=0.2507 RMSE=0.3027 TorType=3 - dihedral_coeff @dihedral:c3-c3-cc-ca fourier 1 0.082 3 0.0 # p3 SS AUE=0.4586 RMSE=0.5633 TorType=3 - dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.65 4 180.0 0.03 3 180.0 2.26 1 0.0 # sialic2 GA AUE=1.1541 RMSE=1.2847 TorType=3 - dihedral_coeff @dihedral:c3-c-c3-c3 fourier 1 0.332 2 180.0 # p10 SS AUE=0.3226 RMSE=0.4401 TorType=3 - dihedral_coeff @dihedral:c3-c-ce-c3 fourier 1 4.11 2 0.0 # set3_25 SS AUE=0.6933 RMSE=1.1187 TorType=3 - dihedral_coeff @dihedral:c3-ce-ce-c3 fourier 1 0.5 2 180.0 # set3_22 SS AUE=1.0809 RMSE=1.3455 TorType=3 - dihedral_coeff @dihedral:c3-n2-c2-c3 fourier 1 10.37 2 180.0 # c7 SS AUE=1.1629 RMSE=1.3902 TorType=3 - dihedral_coeff @dihedral:c3-n3-n3-c3 fourier 1 2.31 2 0.0 # c112 SS AUE=0.8815 RMSE=1.0390 TorType=3 - dihedral_coeff @dihedral:c3-n3-nh-c2 fourier 1 1.355 2 0.0 # set3_7 SS AUE=1.4104 RMSE=1.6750 TorType=3 - dihedral_coeff @dihedral:c3-n4-ca-ca fourier 1 1.495 2 0.0 # c65 SS AUE=0.2872 RMSE=0.3575 TorType=3 - dihedral_coeff @dihedral:c3-n4-n4-c3 fourier 1 0.244 3 0.0 # c127 SS AUE=0.6207 RMSE=0.7993 TorType=3 - dihedral_coeff @dihedral:c3-nh-c2-c2 fourier 2 0.95 2 180.0 1.12 3 180.0 # c27 GA AUE=0.7690 RMSE=1.0440 TorType=3 - dihedral_coeff @dihedral:c3-nh-c2-c3 fourier 1 2.495 2 180.0 # set1_7 SS AUE=0.8853 RMSE=1.2321 TorType=3 - dihedral_coeff @dihedral:c3-os-c2-c2 fourier 2 2.52 2 180.0 2.0 1 180.0 # c33 GA AUE=0.9155 RMSE=1.0796 TorType=3 - dihedral_coeff @dihedral:c3-os-c2-c3 fourier 1 4.79 2 180.0 # set1_13 SS AUE=0.9973 RMSE=1.5097 TorType=3 - dihedral_coeff @dihedral:c3-os-c3-h1 fourier 1 0.337 3 0.0 # c52 SS AUE=0.2706 RMSE=0.3300 TorType=3 - dihedral_coeff @dihedral:c3-os-ca-ca fourier 1 1.61 2 180.0 # c70 SS AUE=0.3151 RMSE=0.3580 TorType=3 - dihedral_coeff @dihedral:c3-os-n2-c2 fourier 2 2.2 2 180.0 0.9 3 180.0 # c103 SS AUE=1.2430 RMSE=1.4817 TorType=3 - dihedral_coeff @dihedral:c3-os-n3-c3 fourier 1 0.84 2 0.0 # c118 SS AUE=0.7374 RMSE=0.9683 TorType=3 - dihedral_coeff @dihedral:c3-os-n4-c3 fourier 1 0.62 3 180.0 # c132 SS AUE=0.8090 RMSE=0.9444 TorType=3 - dihedral_coeff @dihedral:c3-os-na-cc fourier 1 0.19 2 0.0 # c145 SS AUE=0.2720 RMSE=0.3305 TorType=3 - dihedral_coeff @dihedral:c3-os-n-c fourier 1 0.42 2 0.0 # c87 SS AUE=0.3019 RMSE=0.3567 TorType=3 - dihedral_coeff @dihedral:c3-os-nh-c2 fourier 1 1.15 1 0.0 # set3_13 SS AUE=0.9655 RMSE=1.1845 TorType=3 - dihedral_coeff @dihedral:c3-os-nh-ca fourier 1 0.5 1 0.0 # c157 SS AUE=0.8647 RMSE=1.0585 TorType=3 - dihedral_coeff @dihedral:c3-os-no-o fourier 1 2.515 2 180.0 # c168 SS AUE=0.3706 RMSE=0.4248 TorType=3 - dihedral_coeff @dihedral:c3-os-oh-ho fourier 1 1.01 2 0.0 # c178 SS AUE=0.2810 RMSE=0.3796 TorType=3 - dihedral_coeff @dihedral:c3-os-os-c3 fourier 1 0.38 1 0.0 # c187 SS AUE=0.4838 RMSE=0.6593 TorType=3 - dihedral_coeff @dihedral:c3-os-p2-c2 fourier 2 2.94 2 180.0 1.85 1 180.0 # c188 GA AUE=0.3661 RMSE=0.4565 TorType=3 - dihedral_coeff @dihedral:c3-p3-c2-c2 fourier 1 0.297 2 0.0 # c35 SS AUE=1.0902 RMSE=1.4763 TorType=3 - dihedral_coeff @dihedral:c3-p3-c2-c3 fourier 1 0.95 2 180.0 # set1_15 SS AUE=0.4182 RMSE=0.4905 TorType=3 - dihedral_coeff @dihedral:c3-p3-ca-ca fourier 1 0.177 2 180.0 # c72 SS AUE=0.2797 RMSE=0.3319 TorType=3 - dihedral_coeff @dihedral:c3-p3-n2-c2 fourier 1 5.0 2 180.0 # c105 SS AUE=0.8649 RMSE=1.0889 TorType=3 - dihedral_coeff @dihedral:c3-p3-n3-c3 fourier 1 2.85 2 0.0 # c120 SS AUE=0.8776 RMSE=1.2067 TorType=3 - dihedral_coeff @dihedral:c3-p3-n4-c3 fourier 1 0.067 3 0.0 # c134 SS AUE=0.1760 RMSE=0.2433 TorType=3 - dihedral_coeff @dihedral:c3-p3-na-cc fourier 1 1.025 2 0.0 # c147 SS AUE=0.2741 RMSE=0.3331 TorType=3 - dihedral_coeff @dihedral:c3-p3-n-c fourier 1 1.83 2 0.0 # c89 SS AUE=0.9690 RMSE=1.3708 TorType=3 - dihedral_coeff @dihedral:c3-p3-nh-c2 fourier 1 1.85 2 0.0 # set3_15 SS AUE=0.8611 RMSE=0.9832 TorType=3 - dihedral_coeff @dihedral:c3-p3-no-o fourier 1 1.4 2 180.0 # c170 SS AUE=0.5082 RMSE=0.5728 TorType=3 - dihedral_coeff @dihedral:c3-p3-oh-ho fourier 1 0.24 3 180.0 # c180 SS AUE=0.9983 RMSE=1.2838 TorType=3 - dihedral_coeff @dihedral:c3-p3-p2-c2 fourier 1 0.2 1 0.0 # c197 SS AUE=0.5014 RMSE=0.7016 TorType=3 - dihedral_coeff @dihedral:c3-p3-p3-c3 fourier 1 0.375 3 0.0 # c204 SS AUE=0.8032 RMSE=0.9405 TorType=3 - dihedral_coeff @dihedral:c3-p4-n3-c3 fourier 1 1.778 2 180.0 # c121 SS AUE=1.1246 RMSE=1.4091 TorType=3 - dihedral_coeff @dihedral:c3-p4-n4-hn fourier 1 0.005 3 0.0 # c135 SS AUE=0.2627 RMSE=0.3254 TorType=3 - dihedral_coeff @dihedral:c3-p4-na-cc fourier 2 1.0 3 0.0 0.64 2 180.0 # c148 GA AUE=0.9954 RMSE=1.1119 TorType=3 - dihedral_coeff @dihedral:c3-p4-nh-c2 fourier 1 0.9 1 0.0 # set3_16 SS AUE=1.0315 RMSE=1.1976 TorType=3 - dihedral_coeff @dihedral:c3-p4-nh-ca fourier 2 0.0 3 180.0 0.84 2 180.0 # c160 GA AUE=1.0676 RMSE=1.4622 TorType=3 - dihedral_coeff @dihedral:c3-p4-os-c3 fourier 1 0.6 2 180.0 # c190 SS AUE=0.5663 RMSE=0.6640 TorType=3 - dihedral_coeff @dihedral:c3-p4-p3-c3 fourier 1 1.4 1 0.0 # c205 SS AUE=0.7593 RMSE=0.9141 TorType=3 - dihedral_coeff @dihedral:c3-px-ca-ca fourier 1 0.432 2 180.0 # c73 SS AUE=0.4755 RMSE=0.6108 TorType=3 - dihedral_coeff @dihedral:c3-px-c-c3 fourier 2 0.0 2 0.0 0.58 1 180.0 # c16 GA AUE=1.0361 RMSE=1.3175 TorType=3 - dihedral_coeff @dihedral:c3-px-ce-c2 fourier 1 1.13 2 0.0 # c36 SS AUE=1.2444 RMSE=1.6024 TorType=3 - dihedral_coeff @dihedral:c3-px-ce-c3 fourier 1 0.81 2 180.0 # set1_16 SS AUE=0.9969 RMSE=1.2788 TorType=3 - dihedral_coeff @dihedral:c3-px-ne-c2 fourier 2 0.61 3 0.0 1.44 1 0.0 # c106 GA AUE=1.6606 RMSE=2.1207 TorType=3 - dihedral_coeff @dihedral:c3-px-pe-c2 fourier 1 1.565 2 0.0 # c198 SS AUE=1.0967 RMSE=1.2917 TorType=3 - dihedral_coeff @dihedral:c3-s4-c3-h1 fourier 1 0.117 3 0.0 # c59 SS AUE=0.2210 RMSE=0.2792 TorType=3 - dihedral_coeff @dihedral:c3-s4-n3-c3 fourier 1 3.1 2 0.0 # c125 SS AUE=1.3654 RMSE=1.8896 TorType=3 - dihedral_coeff @dihedral:c3-s4-n4-c3 fourier 1 0.2 3 0.0 # c139 SS AUE=0.7713 RMSE=0.9400 TorType=3 - dihedral_coeff @dihedral:c3-s4-na-cc fourier 1 0.55 2 0.0 # c152 SS AUE=0.5159 RMSE=0.7408 TorType=3 - dihedral_coeff @dihedral:c3-s4-nh-c2 fourier 3 0.235 2 180.0 0.5 3 0.0 1.302 1 0.0 # set3_20 GA AUE=1.5742 RMSE=1.9736 TorType=3 - dihedral_coeff @dihedral:c3-s4-no-o fourier 1 1.13 2 180.0 # c175 SS AUE=0.7753 RMSE=0.8760 TorType=3 - dihedral_coeff @dihedral:c3-s4-oh-ho fourier 1 0.0 1 180.0 # c185 SS AUE=1.7272 RMSE=2.1061 TorType=3 - dihedral_coeff @dihedral:c3-s4-os-c3 fourier 1 1.31 1 180.0 # c194 SS AUE=0.9618 RMSE=1.1506 TorType=3 - dihedral_coeff @dihedral:c3-s4-p3-c3 fourier 1 2.22 2 0.0 # c209 SS AUE=1.9189 RMSE=2.5861 TorType=3 - dihedral_coeff @dihedral:c3-s4-sh-hs fourier 2 0.0 3 0.0 0.56 2 180.0 # c224 GA AUE=1.1511 RMSE=1.3863 TorType=3 - dihedral_coeff @dihedral:c3-s4-ss-c3 fourier 1 0.05 3 0.0 # c227 SS AUE=0.7707 RMSE=0.9378 TorType=3 - dihedral_coeff @dihedral:c3-s6-c3-h1 fourier 1 0.089 3 0.0 # c60 SS AUE=0.0648 RMSE=0.0808 TorType=3 - dihedral_coeff @dihedral:c3-s6-n3-c3 fourier 1 3.61 2 0.0 # c126 SS AUE=1.8933 RMSE=2.6424 TorType=3 - dihedral_coeff @dihedral:c3-s6-n4-c3 fourier 1 1.47 1 0.0 # c140 SS AUE=0.2994 RMSE=0.3260 TorType=3 - dihedral_coeff @dihedral:c3-s6-na-cc fourier 1 3.938 2 180.0 # c153 SS AUE=0.8118 RMSE=1.0393 TorType=3 - dihedral_coeff @dihedral:c3-s6-n-c fourier 1 0.768 2 180.0 # c95 SS AUE=0.4645 RMSE=0.6488 TorType=3 - dihedral_coeff @dihedral:c3-s6-nh-c2 fourier 1 0.667 2 0.0 # set3_21 SS AUE=1.6191 RMSE=2.2150 TorType=3 - dihedral_coeff @dihedral:c3-s6-no-o fourier 1 0.348 2 0.0 # c176 SS AUE=0.2701 RMSE=0.3306 TorType=3 - dihedral_coeff @dihedral:c3-s6-oh-ho fourier 1 11.69 1 180.0 # c186 SS AUE=0.6401 RMSE=0.8081 TorType=3 - dihedral_coeff @dihedral:c3-s6-os-c3 fourier 1 0.533 2 180.0 # c195 SS AUE=0.9691 RMSE=1.1571 TorType=3 - dihedral_coeff @dihedral:c3-s6-p3-c3 fourier 1 0.183 3 0.0 # c210 SS AUE=0.5556 RMSE=0.6476 TorType=3 - dihedral_coeff @dihedral:c3-s6-sh-hs fourier 1 4.317 2 180.0 # c225 SS AUE=1.0170 RMSE=1.0970 TorType=3 - dihedral_coeff @dihedral:c3-s6-ss-c3 fourier 1 2.4 2 180.0 # c228 SS AUE=0.8201 RMSE=1.0146 TorType=3 - dihedral_coeff @dihedral:c3-ss-c2-c3 fourier 1 2.025 2 180.0 # set1_19 SS AUE=0.5269 RMSE=0.6098 TorType=3 - dihedral_coeff @dihedral:c3-ss-c3-c3 fourier 1 0.167 3 0.0 # p9 SS AUE=0.4614 RMSE=0.5750 TorType=3 - dihedral_coeff @dihedral:c3-ss-c3-h1 fourier 1 0.22 3 0.0 # c58 SS AUE=0.2551 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:c3-ss-ca-ca fourier 1 0.75 2 180.0 # c76 SS AUE=0.2509 RMSE=0.3297 TorType=3 - dihedral_coeff @dihedral:c3-ss-n2-c2 fourier 2 1.35 2 180.0 1.38 1 180.0 # c109 GA AUE=0.6324 RMSE=0.7825 TorType=3 - dihedral_coeff @dihedral:c3-ss-n3-c3 fourier 1 2.68 2 0.0 # c124 SS AUE=1.0072 RMSE=1.2488 TorType=3 - dihedral_coeff @dihedral:c3-ss-n4-c3 fourier 1 0.39 3 0.0 # c138 SS AUE=0.3868 RMSE=0.4909 TorType=3 - dihedral_coeff @dihedral:c3-ss-n-c fourier 1 0.5 2 0.0 # c93 SS AUE=0.5560 RMSE=0.7560 TorType=3 - dihedral_coeff @dihedral:c3-ss-nh-c2 fourier 1 1.1 2 0.0 # set3_19 SS AUE=0.9372 RMSE=1.1240 TorType=3 - dihedral_coeff @dihedral:c3-ss-no-o fourier 1 2.295 2 180.0 # c174 SS AUE=0.3406 RMSE=0.3839 TorType=3 - dihedral_coeff @dihedral:c3-ss-oh-ho fourier 1 2.13 2 0.0 # c184 SS AUE=0.2806 RMSE=0.3277 TorType=3 - dihedral_coeff @dihedral:c3-ss-os-c3 fourier 1 1.74 2 0.0 # c193 SS AUE=0.5504 RMSE=0.6616 TorType=3 - dihedral_coeff @dihedral:c3-ss-p2-c2 fourier 1 2.97 2 180.0 # c201 SS AUE=0.8463 RMSE=1.2678 TorType=3 - dihedral_coeff @dihedral:c3-ss-p3-c3 fourier 1 3.75 2 0.0 # c208 SS AUE=0.5096 RMSE=0.5972 TorType=3 - dihedral_coeff @dihedral:c3-ss-p4-c3 fourier 1 0.57 2 180.0 # c214 SS AUE=0.7214 RMSE=0.9325 TorType=3 - dihedral_coeff @dihedral:c3-sx-ca-ca fourier 1 0.64 2 0.0 # c77 SS AUE=0.6566 RMSE=0.8245 TorType=3 - dihedral_coeff @dihedral:c3-sx-ce-c2 fourier 2 1.46 2 0.0 1.5 3 180.0 # c40 GA AUE=1.8189 RMSE=2.2140 TorType=3 - dihedral_coeff @dihedral:c3-sx-ce-c3 fourier 3 1.5 3 0.0 4.16 2 0.0 3.1 1 180.0 # set1_20 GA AUE=2.1436 RMSE=3.2053 TorType=3 - dihedral_coeff @dihedral:c3-sx-ne-c2 fourier 2 1.0 3 180.0 1.9 1 180.0 # c110 GA AUE=1.5150 RMSE=1.7663 TorType=3 - dihedral_coeff @dihedral:c3-sx-pe-c2 fourier 1 4.19 2 0.0 # c202 SS AUE=2.6033 RMSE=3.2866 TorType=3 - dihedral_coeff @dihedral:c3-sx-px-c3 fourier 1 2.67 1 0.0 # c215 SS AUE=0.8306 RMSE=1.0179 TorType=3 - dihedral_coeff @dihedral:c3-sx-sx-c3 fourier 1 2.92 1 0.0 # c229 SS AUE=2.7179 RMSE=3.6787 TorType=3 - dihedral_coeff @dihedral:c3-sx-sy-c3 fourier 1 4.94 2 180.0 # c230 SS AUE=1.7022 RMSE=1.9951 TorType=3 - dihedral_coeff @dihedral:c3-sy-ca-ca fourier 1 1.22 2 180.0 # c78 SS AUE=0.2941 RMSE=0.3313 TorType=3 - dihedral_coeff @dihedral:c3-sy-ce-c2 fourier 1 0.935 2 180.0 # c41 SS AUE=0.9708 RMSE=1.2822 TorType=3 - dihedral_coeff @dihedral:c3-sy-ce-c3 fourier 3 0.64 3 0.0 0.333 2 180.0 1.04 1 180.0 # set1_21 GA AUE=0.6383 RMSE=0.7388 TorType=3 - dihedral_coeff @dihedral:c3-sy-ne-c2 fourier 2 0.34 3 180.0 7.467 1 180.0 # c111 GA AUE=0.2248 RMSE=0.3231 TorType=3 - dihedral_coeff @dihedral:c3-sy-pe-c2 fourier 1 0.237 3 180.0 # c203 SS AUE=0.3743 RMSE=0.4294 TorType=3 - dihedral_coeff @dihedral:c3-sy-px-c3 fourier 1 0.062 3 0.0 # c216 SS AUE=0.6353 RMSE=0.7537 TorType=3 - dihedral_coeff @dihedral:c3-sy-sy-c3 fourier 1 0.378 2 0.0 # c231 SS AUE=1.1799 RMSE=1.3634 TorType=3 - dihedral_coeff @dihedral:ca-c3-c3-c fourier 1 0.1 3 0.0 # p22 SS AUE=0.8008 RMSE=1.0051 TorType=3 - dihedral_coeff @dihedral:ca-c3-c3-n fourier 1 0.21 3 0.0 # p16 SS AUE=0.6330 RMSE=0.8053 TorType=3 - dihedral_coeff @dihedral:ca-ca-c3-ca fourier 1 0.0 2 180.0 # t1 SS AUE=0.1988 RMSE=0.2606 TorType=3 - dihedral_coeff @dihedral:ca-ca-ce-c2 fourier 1 0.618 2 180.0 # c24 SS AUE=0.2364 RMSE=0.3330 TorType=3 - dihedral_coeff @dihedral:ca-ca-ce-c3 fourier 1 0.54 2 180.0 # set1_4 SS AUE=0.2602 RMSE=0.3333 TorType=3 - dihedral_coeff @dihedral:ca-ca-os-c fourier 1 0.65 2 180.0 # t35b SS AUE=0.2491 RMSE=0.3333 TorType=3 - dihedral_coeff @dihedral:ca-cf-ce-ca fourier 1 8.51 2 180.0 # add6b SS AUE=4.0000 RMSE=5.4296 TorType=3 - dihedral_coeff @dihedral:ca-c-os-c3 fourier 1 2.685 2 180.0 # t36b SS AUE=1.2217 RMSE=1.4489 TorType=3 - dihedral_coeff @dihedral:ca-cp-cp-ca fourier 1 0.795 2 180.0 # c61 SS AUE=0.2914 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:ca-nh-c2-c2 fourier 1 1.92 1 180.0 # c30 SS AUE=0.8599 RMSE=1.1406 TorType=3 - dihedral_coeff @dihedral:ca-nh-n2-c2 fourier 3 1.37 3 180.0 2.0 2 0.0 0.0 1 180.0 # c100 GA AUE=2.0208 RMSE=2.4869 TorType=3 - dihedral_coeff @dihedral:ca-nh-n4-c3 fourier 1 0.1 3 0.0 # c129 SS AUE=1.1901 RMSE=1.4071 TorType=3 - dihedral_coeff @dihedral:ca-nh-na-cd fourier 1 0.7 2 0.0 # c142 SS AUE=0.5118 RMSE=0.8838 TorType=3 - dihedral_coeff @dihedral:ca-nh-n-c fourier 1 0.605 2 0.0 # c84 SS AUE=1.2184 RMSE=1.3197 TorType=3 - dihedral_coeff @dihedral:ca-nh-nh-c2 fourier 1 1.49 3 0.0 # set3_10 SS AUE=2.7548 RMSE=3.5233 TorType=3 - dihedral_coeff @dihedral:ca-nh-nh-ca fourier 1 4.59 1 0.0 # c154 SS AUE=3.6427 RMSE=5.6136 TorType=3 - dihedral_coeff @dihedral:ca-nh-no-o fourier 1 0.62 2 180.0 # c155 SS AUE=1.3263 RMSE=1.9039 TorType=3 - dihedral_coeff @dihedral:ca-nh-p3-c3 fourier 2 1.94 2 180.0 0.54 3 0.0 # c159 GA AUE=0.8724 RMSE=1.1678 TorType=3 - dihedral_coeff @dihedral:ca-nh-p5-os fourier 1 0.467 2 0.0 # c161 SS AUE=0.8323 RMSE=0.9798 TorType=3 - dihedral_coeff @dihedral:ca-nh-s4-c3 fourier 2 1.245 2 0.0 0.225 3 0.0 # c164 GA AUE=1.5450 RMSE=1.8592 TorType=3 - dihedral_coeff @dihedral:ca-nh-s6-c3 fourier 1 1.93 3 0.0 # c165 SS AUE=0.7711 RMSE=0.9257 TorType=3 - dihedral_coeff @dihedral:ca-nh-ss-c3 fourier 2 1.29 2 180.0 1.19 1 180.0 # c163 GA AUE=0.9564 RMSE=1.5597 TorType=3 - dihedral_coeff @dihedral:ca-nh-sy-ca fourier 2 0.1 2 180.0 0.99 3 0.0 # add6a SS AUE=0.6854 RMSE=0.9512 TorType=3 - dihedral_coeff @dihedral:ca-os-c-o fourier 1 1.275 2 180.0 # t35a SS AUE=1.2481 RMSE=1.5211 TorType=3 - dihedral_coeff @dihedral:c-c3-c3-n fourier 1 0.21 3 0.0 # p26 SS AUE=1.0437 RMSE=1.3000 TorType=3 - dihedral_coeff @dihedral:c-c3-n-c fourier 2 0.39 2 180.0 0.64 1 0.0 # p18 GA AUE=0.4030 RMSE=0.5768 TorType=3 - dihedral_coeff @dihedral:cc-na-c2-c2 fourier 1 0.728 2 180.0 # c29 SS AUE=0.2592 RMSE=0.3329 TorType=3 - dihedral_coeff @dihedral:cc-na-c2-c3 fourier 1 1.125 2 180.0 # set1_9 SS AUE=0.3784 RMSE=0.4839 TorType=3 - dihedral_coeff @dihedral:cc-na-ca-ca fourier 1 0.603 2 180.0 # c66 SS AUE=0.2705 RMSE=0.3328 TorType=3 - dihedral_coeff @dihedral:cc-na-na-cd fourier 1 0.4 2 0.0 # c141 SS AUE=0.5320 RMSE=0.6402 TorType=3 - dihedral_coeff @dihedral:cc-na-nh-c2 fourier 1 0.7 2 0.0 # set3_9 SS AUE=0.7727 RMSE=0.9375 TorType=3 - dihedral_coeff @dihedral:cc-n-c-c3 fourier 1 0.5 2 180.0 # set2_9 SS AUE=0.2224 RMSE=0.3240 TorType=3 - dihedral_coeff @dihedral:cd-cc-c3-c3 fourier 1 0.157 3 180.0 # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3 - dihedral_coeff @dihedral:cd-na-c3-na fourier 1 0.023 2 0.0 # t16 SS AUE=0.2606 RMSE=0.3332 TorType=3 - dihedral_coeff @dihedral:c-n-c2-c3 fourier 1 1.51 1 180.0 # set1_5 SS AUE=0.6699 RMSE=0.8754 TorType=3 - dihedral_coeff @dihedral:c-n-c3-n fourier 1 2.08 2 0.0 # t17 SS AUE=0.8425 RMSE=1.0798 TorType=3 - dihedral_coeff @dihedral:c-n-ca-ca fourier 1 0.95 2 180.0 # c62 SS AUE=0.8788 RMSE=0.9694 TorType=3 - dihedral_coeff @dihedral:c-n-n-c fourier 2 3.0 2 180.0 2.49 1 0.0 # c79 GA AUE=1.1290 RMSE=1.3734 TorType=3 - dihedral_coeff @dihedral:c-n-nh-c2 fourier 1 0.6 2 0.0 # set3_5 SS AUE=0.7968 RMSE=0.8909 TorType=3 - dihedral_coeff @dihedral:c-os-c-c3 fourier 1 1.98 1 180.0 # set3_29 SS AUE=0.2568 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:cz-nh-c3-c3 fourier 1 0.248 2 180.0 # p11 SS AUE=0.2819 RMSE=0.3532 TorType=3 - dihedral_coeff @dihedral:h1-c3-n2-c2 fourier 1 0.165 3 180.0 # c45 SS AUE=0.6984 RMSE=0.9045 TorType=3 - dihedral_coeff @dihedral:h1-c3-n3-c3 fourier 1 0.225 3 0.0 # c46 SS AUE=0.2936 RMSE=0.3481 TorType=3 - dihedral_coeff @dihedral:h1-c3-na-cc fourier 1 0.0 2 180.0 # c48 SS AUE=0.0685 RMSE=0.0813 TorType=3 - dihedral_coeff @dihedral:h1-c3-n-c fourier 1 0.0 2 180.0 # c44 SS AUE=0.1670 RMSE=0.1874 TorType=3 - dihedral_coeff @dihedral:h1-c3-nh-ca fourier 1 0.332 2 0.0 # c49 SS AUE=1.0901 RMSE=1.3252 TorType=3 - dihedral_coeff @dihedral:h1-c3-no-o fourier 1 0.0 2 180.0 # c50 SS AUE=0.0210 RMSE=0.0225 TorType=3 - dihedral_coeff @dihedral:h1-c3-os-p5 fourier 1 0.217 3 0.0 # c56 SS AUE=0.3987 RMSE=0.4985 TorType=3 - dihedral_coeff @dihedral:hc-c3-c2-c3 fourier 1 0.31 2 0.0 # set1_3 SS AUE=0.6796 RMSE=0.8466 TorType=3 - dihedral_coeff @dihedral:hc-c3-c3-i fourier 1 0.21 3 0.0 # m6 SS AUE=0.3234 RMSE=0.3857 TorType=3 - dihedral_coeff @dihedral:hc-c3-c3-n3 fourier 1 0.1 3 0.0 # m12 SS AUE=0.1396 RMSE=0.1646 TorType=3 - dihedral_coeff @dihedral:hc-c3-ca-ca fourier 1 0.0 2 180.0 # c43 SS AUE=0.0203 RMSE=0.0347 TorType=3 - dihedral_coeff @dihedral:hc-c3-p2-c2 fourier 1 0.933 2 180.0 # c53 SS AUE=0.3657 RMSE=0.4529 TorType=3 - dihedral_coeff @dihedral:hc-c3-p3-c3 fourier 1 0.145 3 0.0 # c54 SS AUE=0.2605 RMSE=0.3289 TorType=3 - dihedral_coeff @dihedral:hc-c3-p4-c3 fourier 1 0.05 3 0.0 # c55 SS AUE=0.1589 RMSE=0.2005 TorType=3 - dihedral_coeff @dihedral:hn-n3-c3-c3 fourier 1 0.217 3 0.0 # m20 SS AUE=0.7039 RMSE=0.8271 TorType=3 - dihedral_coeff @dihedral:hn-n4-c2-c2 fourier 1 0.082 3 180.0 # c28 SS AUE=0.6341 RMSE=0.7948 TorType=3 - dihedral_coeff @dihedral:hn-n4-c2-c3 fourier 1 0.087 3 0.0 # set1_8 SS AUE=0.2828 RMSE=0.3296 TorType=3 - dihedral_coeff @dihedral:hn-n4-c3-hx fourier 1 0.109 3 0.0 # c47 SS AUE=0.2716 RMSE=0.3296 TorType=3 - dihedral_coeff @dihedral:hn-n4-n2-c2 fourier 1 8.663 2 180.0 # c98 SS AUE=0.3876 RMSE=0.4783 TorType=3 - dihedral_coeff @dihedral:hn-n4-n3-c3 fourier 1 0.188 3 0.0 # c113 SS AUE=0.3464 RMSE=0.4155 TorType=3 - dihedral_coeff @dihedral:hn-n4-na-cd fourier 1 0.15 3 0.0 # c128 SS AUE=0.1276 RMSE=0.1509 TorType=3 - dihedral_coeff @dihedral:hn-n4-n-c fourier 1 1.445 2 0.0 # c82 SS AUE=0.4066 RMSE=0.5885 TorType=3 - dihedral_coeff @dihedral:hn-n4-nh-c2 fourier 1 0.213 3 0.0 # set3_8 SS AUE=0.2620 RMSE=0.3316 TorType=3 - dihedral_coeff @dihedral:hn-nh-na-cd fourier 1 0.802 2 0.0 # c114 SS AUE=0.2869 RMSE=0.3676 TorType=3 - dihedral_coeff @dihedral:ho-oh-c2-c2 fourier 1 1.12 2 180.0 # c32 SS AUE=0.2661 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:ho-oh-c2-c3 fourier 1 1.51 1 180.0 # set1_12 SS AUE=1.5331 RMSE=1.7625 TorType=3 - dihedral_coeff @dihedral:ho-oh-c3-h1 fourier 1 0.113 3 0.0 # c51 SS AUE=0.2631 RMSE=0.3230 TorType=3 - dihedral_coeff @dihedral:ho-oh-ca-ca fourier 1 0.835 2 180.0 # c69 SS AUE=0.2718 RMSE=0.3256 TorType=3 - dihedral_coeff @dihedral:ho-oh-n2-c2 fourier 1 2.37 2 180.0 # c102 SS AUE=0.3163 RMSE=0.3944 TorType=3 - dihedral_coeff @dihedral:ho-oh-n3-c3 fourier 1 1.23 2 0.0 # c117 SS AUE=0.7804 RMSE=0.9479 TorType=3 - dihedral_coeff @dihedral:ho-oh-n4-c3 fourier 1 0.34 3 0.0 # c131 SS AUE=0.4375 RMSE=0.5350 TorType=3 - dihedral_coeff @dihedral:ho-oh-na-cc fourier 1 0.44 2 0.0 # c144 SS AUE=0.2865 RMSE=0.3255 TorType=3 - dihedral_coeff @dihedral:ho-oh-nh-c2 fourier 1 0.85 2 0.0 # set3_12 SS AUE=0.6311 RMSE=0.7217 TorType=3 - dihedral_coeff @dihedral:ho-oh-no-o fourier 1 1.36 2 180.0 # c167 SS AUE=0.2872 RMSE=0.3226 TorType=3 - dihedral_coeff @dihedral:ho-oh-oh-ho fourier 1 1.21 2 0.0 # c177 SS AUE=0.6716 RMSE=0.7402 TorType=3 - dihedral_coeff @dihedral:ho-oh-p2-c2 fourier 1 1.41 2 180.0 # c179 SS AUE=0.6083 RMSE=0.8611 TorType=3 - dihedral_coeff @dihedral:ho-oh-p4-c3 fourier 1 0.83 1 180.0 # c181 SS AUE=0.8966 RMSE=1.0772 TorType=3 - dihedral_coeff @dihedral:ho-oh-p5-o fourier 1 0.367 3 0.0 # c182 SS AUE=0.8891 RMSE=1.0397 TorType=3 - dihedral_coeff @dihedral:hs-sh-c2-c2 fourier 1 0.64 2 180.0 # c38 SS AUE=0.5356 RMSE=0.6146 TorType=3 - dihedral_coeff @dihedral:hs-sh-c2-c3 fourier 1 1.46 1 180.0 # set1_18 SS AUE=1.6292 RMSE=1.8635 TorType=3 - dihedral_coeff @dihedral:hs-sh-c3-h1 fourier 1 0.143 3 0.0 # c57 SS AUE=0.2676 RMSE=0.3251 TorType=3 - dihedral_coeff @dihedral:hs-sh-ca-ca fourier 1 0.105 2 180.0 # c75 SS AUE=0.2588 RMSE=0.3299 TorType=3 - dihedral_coeff @dihedral:hs-sh-n2-c2 fourier 1 1.91 2 180.0 # c108 SS AUE=0.5066 RMSE=0.9568 TorType=3 - dihedral_coeff @dihedral:hs-sh-n3-c3 fourier 1 3.34 2 0.0 # c123 SS AUE=1.0521 RMSE=1.3809 TorType=3 - dihedral_coeff @dihedral:hs-sh-n4-c3 fourier 1 0.5 3 0.0 # c137 SS AUE=1.0514 RMSE=1.3202 TorType=3 - dihedral_coeff @dihedral:hs-sh-na-cc fourier 1 1.255 2 0.0 # c150 SS AUE=0.2920 RMSE=0.3622 TorType=3 - dihedral_coeff @dihedral:hs-sh-nh-c2 fourier 1 0.795 2 0.0 # set3_18 SS AUE=1.0130 RMSE=1.2554 TorType=3 - dihedral_coeff @dihedral:hs-sh-no-o fourier 1 1.3 2 180.0 # c173 SS AUE=0.2229 RMSE=0.2551 TorType=3 - dihedral_coeff @dihedral:hs-sh-oh-ho fourier 1 2.01 2 0.0 # c183 SS AUE=0.2853 RMSE=0.3308 TorType=3 - dihedral_coeff @dihedral:hs-sh-os-c3 fourier 1 1.85 2 0.0 # c192 SS AUE=0.4441 RMSE=0.5536 TorType=3 - dihedral_coeff @dihedral:hs-sh-p2-c2 fourier 1 0.89 2 180.0 # c200 SS AUE=0.2562 RMSE=0.3521 TorType=3 - dihedral_coeff @dihedral:hs-sh-p3-c3 fourier 1 3.6 2 0.0 # c207 SS AUE=0.5012 RMSE=0.6062 TorType=3 - dihedral_coeff @dihedral:hs-sh-p4-c3 fourier 1 0.585 1 180.0 # c213 SS AUE=1.2130 RMSE=1.4705 TorType=3 - dihedral_coeff @dihedral:hs-sh-p5-os fourier 2 2.89 2 0.0 1.29 1 0.0 # c218 GA AUE=0.8635 RMSE=1.2959 TorType=3 - dihedral_coeff @dihedral:hs-sh-sh-hs fourier 1 2.64 2 0.0 # c222 SS AUE=0.2962 RMSE=0.3759 TorType=3 - dihedral_coeff @dihedral:n2-c2-c3-c2 fourier 1 0.558 2 180.0 # t9 SS AUE=0.7685 RMSE=0.9760 TorType=3 - dihedral_coeff @dihedral:n3-c3-c3-c3 fourier 1 0.21 3 0.0 # p8 SS AUE=0.4096 RMSE=0.5005 TorType=3 - dihedral_coeff @dihedral:n3-c3-c3-ca fourier 1 0.1 3 0.0 # m16 SS AUE=0.8325 RMSE=1.0411 TorType=3 - dihedral_coeff @dihedral:n3-c3-n3-hn fourier 1 1.75 2 0.0 # t13 SS AUE=0.6939 RMSE=0.8306 TorType=3 - dihedral_coeff @dihedral:n4-c3-c3-c3 fourier 1 0.21 3 0.0 # p12 SS AUE=0.5399 RMSE=0.6216 TorType=3 - dihedral_coeff @dihedral:n4-c3-n4-hn fourier 1 0.1 3 0.0 # t26 SS AUE=0.0245 RMSE=0.0373 TorType=3 - dihedral_coeff @dihedral:n-c3-c3-c3 fourier 1 0.1 3 0.0 # p23 SS AUE=0.2641 RMSE=0.3317 TorType=3 - dihedral_coeff @dihedral:nh-c3-c3-c3 fourier 1 0.21 3 0.0 # p13 SS AUE=0.8361 RMSE=0.9491 TorType=3 - dihedral_coeff @dihedral:o-c-c3-c3 fourier 1 0.27 2 180.0 # p14 SS AUE=0.2361 RMSE=0.3321 TorType=3 - dihedral_coeff @dihedral:oh-c3-c3-c3 fourier 1 0.21 3 0.0 # p7 SS AUE=0.6517 RMSE=0.7713 TorType=3 - dihedral_coeff @dihedral:oh-c3-c3-c fourier 1 0.21 3 0.0 # p25 SS AUE=0.3653 RMSE=0.6406 TorType=3 - dihedral_coeff @dihedral:oh-c3-c3-n fourier 1 0.101 3 0.0 # p24 SS AUE=0.9998 RMSE=1.2475 TorType=3 - dihedral_coeff @dihedral:oh-c3-oh-ho fourier 1 1.57 2 0.0 # t11 SS AUE=0.6180 RMSE=0.8544 TorType=3 - dihedral_coeff @dihedral:o-no-c2-c2 fourier 1 0.398 2 180.0 # c31 SS AUE=0.2143 RMSE=0.3292 TorType=3 - dihedral_coeff @dihedral:o-no-c2-c3 fourier 1 0.66 2 180.0 # set1_11 SS AUE=0.2915 RMSE=0.3323 TorType=3 - dihedral_coeff @dihedral:o-no-c3-no fourier 1 5.02 2 180.0 # t15 SS AUE=0.7609 RMSE=0.9238 TorType=3 - dihedral_coeff @dihedral:o-no-ca-ca fourier 1 0.7 2 180.0 # c68 SS AUE=0.2638 RMSE=0.3293 TorType=3 - dihedral_coeff @dihedral:o-no-cd-cc fourier 1 1.075 2 180.0 # add6e SS AUE=0.2138 RMSE=0.3290 TorType=3 - dihedral_coeff @dihedral:o-no-n2-c2 fourier 1 1.03 2 180.0 # c101 SS AUE=0.3306 RMSE=0.4189 TorType=3 - dihedral_coeff @dihedral:o-no-n3-c3 fourier 1 2.17 2 180.0 # c116 SS AUE=2.5004 RMSE=3.2115 TorType=3 - dihedral_coeff @dihedral:o-no-n4-c3 fourier 1 1.25 2 180.0 # c130 SS AUE=0.1901 RMSE=0.4144 TorType=3 - dihedral_coeff @dihedral:o-no-na-cc fourier 1 1.09 2 180.0 # c143 SS AUE=0.5033 RMSE=0.6912 TorType=3 - dihedral_coeff @dihedral:o-no-nh-c2 fourier 1 0.0 2 180.0 # set3_11 SS AUE=2.0620 RMSE=2.8356 TorType=3 - dihedral_coeff @dihedral:o-no-no-o fourier 2 0.15 4 180.0 1.45 2 180.0 # c166 GA AUE=0.3903 RMSE=0.4419 TorType=3 - dihedral_coeff @dihedral:o-no-p2-c2 fourier 1 0.99 2 180.0 # c169 SS AUE=0.2765 RMSE=0.3321 TorType=3 - dihedral_coeff @dihedral:o-no-p4-c3 fourier 1 0.502 2 180.0 # c171 SS AUE=0.3449 RMSE=0.3960 TorType=3 - dihedral_coeff @dihedral:o-py-ne-c2 fourier 2 0.9 3 180.0 2.46 1 0.0 # c107 GA AUE=0.4990 RMSE=0.6000 TorType=3 - dihedral_coeff @dihedral:o-s4-c3-s4 fourier 1 1.34 1 180.0 # t25 SS AUE=1.1411 RMSE=1.4982 TorType=3 - dihedral_coeff @dihedral:o-s6-c3-s6 fourier 1 0.092 3 0.0 # t24 SS AUE=0.4257 RMSE=0.4949 TorType=3 - dihedral_coeff @dihedral:os-c-c3-c fourier 2 2.0 2 180.0 1.85 1 180.0 # t42 GA AUE=0.4321 RMSE=0.5299 TorType=3 - dihedral_coeff @dihedral:os-p3-os-c3 fourier 1 2.04 2 0.0 # c189 SS AUE=1.0926 RMSE=1.3514 TorType=3 - dihedral_coeff @dihedral:os-p5-n3-c3 fourier 1 5.0 2 180.0 # c122 SS AUE=2.8241 RMSE=3.6042 TorType=3 - dihedral_coeff @dihedral:os-p5-n4-c3 fourier 1 0.143 3 0.0 # c136 SS AUE=0.4630 RMSE=0.6433 TorType=3 - dihedral_coeff @dihedral:os-p5-na-cc fourier 1 2.18 2 180.0 # c149 SS AUE=0.6556 RMSE=0.9113 TorType=3 - dihedral_coeff @dihedral:os-p5-nh-c2 fourier 1 0.5 2 0.0 # set3_17 SS AUE=0.9578 RMSE=1.1771 TorType=3 - dihedral_coeff @dihedral:os-p5-no-o fourier 2 2.733 2 0.0 0.317 3 0.0 # c172 GA AUE=0.6484 RMSE=0.8206 TorType=3 - dihedral_coeff @dihedral:os-p5-p3-c3 fourier 1 2.005 2 180.0 # c206 SS AUE=1.1482 RMSE=1.4324 TorType=3 - dihedral_coeff @dihedral:os-p5-ss-c3 fourier 1 4.467 2 180.0 # c219 SS AUE=0.9050 RMSE=1.1227 TorType=3 - dihedral_coeff @dihedral:os-py-ca-ca fourier 1 1.8 2 180.0 # c74 SS AUE=0.8528 RMSE=1.0796 TorType=3 - dihedral_coeff @dihedral:os-py-ce-c2 fourier 1 1.767 2 180.0 # c37 SS AUE=0.8275 RMSE=1.0644 TorType=3 - dihedral_coeff @dihedral:os-py-ce-c3 fourier 1 4.2 2 180.0 # set1_17 SS AUE=0.9222 RMSE=1.1571 TorType=3 - dihedral_coeff @dihedral:os-py-pe-c2 fourier 1 2.567 1 0.0 # c199 SS AUE=0.6931 RMSE=0.8807 TorType=3 - dihedral_coeff @dihedral:os-py-py-c3 fourier 1 0.386 2 0.0 # c212 SS AUE=0.6618 RMSE=0.8385 TorType=3 - dihedral_coeff @dihedral:os-py-py-os fourier 1 0.387 2 0.0 # c217 SS AUE=0.6636 RMSE=1.0913 TorType=3 - dihedral_coeff @dihedral:os-py-sx-c3 fourier 1 0.348 3 0.0 # c220 SS AUE=0.6436 RMSE=0.8137 TorType=3 - dihedral_coeff @dihedral:os-py-sy-c3 fourier 2 2.86 2 0.0 0.38 1 0.0 # c221 GA AUE=1.1694 RMSE=1.4143 TorType=3 - dihedral_coeff @dihedral:p3-c3-p3-hp fourier 1 0.215 3 0.0 # t19 SS AUE=1.0811 RMSE=1.2418 TorType=3 - dihedral_coeff @dihedral:s-c-c3-c fourier 1 0.332 2 180.0 # t10 SS AUE=0.9021 RMSE=1.2368 TorType=3 - dihedral_coeff @dihedral:sh-c3-c3-n fourier 1 0.21 3 0.0 # p4 SS AUE=1.1296 RMSE=1.3941 TorType=3 - dihedral_coeff @dihedral:sh-c3-sh-hs fourier 1 0.083 3 0.0 # t22 SS AUE=0.4554 RMSE=0.5406 TorType=3 - dihedral_coeff @dihedral:ss-c3-ss-c3 fourier 1 0.497 3 0.0 # t23 SS AUE=0.5714 RMSE=0.8553 TorType=3 - dihedral_coeff @dihedral:c3-c3-ca-ca fourier 1 0.245 2 180.0 # m15,m17 SS AUE=0.2499 RMSE=0.3414 TorType=3 - dihedral_coeff @dihedral:c3-c3-c-o fourier 3 0.03 2 180.0 0.55 3 180.0 0.74 1 0.0 # sialic1,t37,t41 GA AUE=0.7374 RMSE=0.9897 TorType=3 - dihedral_coeff @dihedral:c3-c3-os-c3 fourier 3 0.91 3 0.0 1.0 2 0.0 0.0 1 0.0 # lactose1,ccoc GA AUE=1.5236 RMSE=2.4206 TorType=3 - dihedral_coeff @dihedral:ca-ca-c-o fourier 1 0.5225 2 180.0 # phcooh,t36a SS AUE=0.2702 RMSE=0.3317 TorType=3 - dihedral_coeff @dihedral:o-c-c3-c fourier 2 1.36 1 0.0 0.18 3 180.0 # t6,t7,t8 GA AUE=0.3790 RMSE=0.4991 TorType=3 - dihedral_coeff @dihedral:os-c3-c-o fourier 3 0.63 2 180.0 1.0 3 180.0 0.08 1 0.0 # iduronic2,t39,t40 GA AUE=1.0545 RMSE=1.4852 TorType=3 - dihedral_coeff @dihedral:c2-ce-cs-c3 fourier 1 2.18 2 0.0 # set2_2 SS AUE=0.8412 RMSE=1.0280 TorType=3 - dihedral_coeff @dihedral:c2-ce-c-c3 fourier 1 2.97 2 0.0 # c2 SS AUE=0.5377 RMSE=0.6518 TorType=3 - dihedral_coeff @dihedral:c2-ce-ce-c2 fourier 1 0.5 2 180.0 # c232,t3 SS AUE=0.7154 RMSE=0.9564 TorType=3 - dihedral_coeff @dihedral:c2-n-c-c3 fourier 1 0.77 1 180.0 # set3_1 SS AUE=1.1124 RMSE=1.4578 TorType=3 - dihedral_coeff @dihedral:c2-n-cs-c3 fourier 1 2.833 2 180.0 # set3_27 SS AUE=0.3805 RMSE=0.4661 TorType=3 - dihedral_coeff @dihedral:c2-ne-c-c3 fourier 1 2.08 1 180.0 # c6 SS AUE=0.4876 RMSE=0.8222 TorType=3 - dihedral_coeff @dihedral:c2-ne-cs-c3 fourier 1 4.67 1 180.0 # set2_6 SS AUE=1.2531 RMSE=1.5945 TorType=3 - dihedral_coeff @dihedral:c2-pe-c-c3 fourier 1 1.75 1 180.0 # c14 SS AUE=1.0447 RMSE=1.2490 TorType=3 - dihedral_coeff @dihedral:c2-pe-cs-c3 fourier 1 2.96 1 180.0 # set2_14 SS AUE=0.8598 RMSE=1.0604 TorType=3 - dihedral_coeff @dihedral:c3-cs-cs-c3 fourier 1 0.455 2 180.0 # set3_23 SS AUE=0.7278 RMSE=1.0389 TorType=3 - dihedral_coeff @dihedral:c3-c-c-c3 fourier 1 0.512 2 180.0 # c1 SS AUE=0.2443 RMSE=0.3313 TorType=3 - dihedral_coeff @dihedral:c3-c-cs-c3 fourier 1 0.8 2 180.0 # set2_1 SS AUE=1.0068 RMSE=1.3922 TorType=3 - dihedral_coeff @dihedral:c3-c-n-ca fourier 2 0.75 2 180.0 0.5 3 0.0 # c10 GA AUE=1.0418 RMSE=1.1578 TorType=3 - dihedral_coeff @dihedral:c3-cs-n-ca fourier 1 3.913 2 180.0 # set2_10 SS AUE=1.3234 RMSE=1.7703 TorType=3 - dihedral_coeff @dihedral:c3-n7-c3-c3 fourier 2 0.02 3 180.0 0.05 2 0.0 # m13 GA AUE=0.3404 RMSE=0.4405 TorType=3 - dihedral_coeff @dihedral:c3-n3-c3-c3 fourier 2 0.58 3 0.0 0.28 2 180.0 # m14 GA AUE=0.4298 RMSE=0.5205 TorType=3 - dihedral_coeff @dihedral:c3-n-cs-c3 fourier 2 2.0 2 180.0 2.31 1 0.0 # set2_7 GA AUE=0.7571 RMSE=0.9582 TorType=3 - dihedral_coeff @dihedral:c3-nu-ca-ca fourier 1 0.55 2 180.0 # c67 SS AUE=0.5825 RMSE=0.8345 TorType=3 - dihedral_coeff @dihedral:c3-nh-ca-ca fourier 1 0.733 2 180.0 # c64 SS AUE=0.6264 RMSE=0.7797 TorType=3 - dihedral_coeff @dihedral:c3-os-cs-c3 fourier 3 0.12 1 0.0 3.47 2 180.0 0.73 3 0.0 # set2_13 GA AUE=0.2180 RMSE=0.2948 TorType=3 - dihedral_coeff @dihedral:c3-p3-c-c3 fourier 1 1.538 2 180.0 # c15 SS AUE=0.3737 RMSE=0.4391 TorType=3 - dihedral_coeff @dihedral:c3-p3-cs-c3 fourier 1 2.05 2 180.0 # set2_15 SS AUE=0.4669 RMSE=0.6407 TorType=3 - dihedral_coeff @dihedral:c3-ss-c-c3 fourier 1 2.1 2 180.0 # c19 SS AUE=0.9147 RMSE=1.1012 TorType=3 - dihedral_coeff @dihedral:c3-ss-cs-c3 fourier 1 3.585 2 180.0 # set2_19 SS AUE=0.3546 RMSE=0.4561 TorType=3 - dihedral_coeff @dihedral:c3-sx-c-c3 fourier 2 0.95 2 0.0 1.46 1 180.0 # c20 GA AUE=1.4077 RMSE=1.8160 TorType=3 - dihedral_coeff @dihedral:c3-sx-cs-c3 fourier 2 0.0 2 180.0 0.82 1 180.0 # set2_20 GA AUE=1.3014 RMSE=1.5331 TorType=3 - dihedral_coeff @dihedral:c3-sy-cs-c3 fourier 1 0.167 2 0.0 # set2_21 SS AUE=0.4320 RMSE=0.5527 TorType=3 - dihedral_coeff @dihedral:c3-sy-c-c3 fourier 1 0.833 2 0.0 # c21 SS AUE=1.1437 RMSE=1.4496 TorType=3 - dihedral_coeff @dihedral:ca-ca-c-c3 fourier 1 0.552 2 180.0 # c4 SS AUE=0.2254 RMSE=0.3313 TorType=3 - dihedral_coeff @dihedral:ca-ca-cs-c3 fourier 1 0.63 2 180.0 # set2_4 SS AUE=0.2690 RMSE=0.3277 TorType=3 - dihedral_coeff @dihedral:c-c3-c3-c3 fourier 1 0.1 3 0.0 # p15,p21 SS AUE=0.6594 RMSE=0.8092 TorType=3 - dihedral_coeff @dihedral:c-n-cs-c3 fourier 1 0.57 2 0.0 # set2_5 SS AUE=1.0844 RMSE=1.5574 TorType=3 - dihedral_coeff @dihedral:c-n-c-c3 fourier 2 0.0 2 180.0 1.72 1 180.0 # set3_28 GA AUE=1.6503 RMSE=2.2241 TorType=3 - dihedral_coeff @dihedral:hc-c3-c-c3 fourier 1 0.0 2 0.0 # c3 SS AUE=0.0845 RMSE=0.1001 TorType=3 - dihedral_coeff @dihedral:hc-c3-cs-c3 fourier 1 0.665 2 0.0 # set2_3 SS AUE=0.5619 RMSE=0.7242 TorType=3 - dihedral_coeff @dihedral:hn-n4-c-c3 fourier 2 1.025 2 180.0 0.365 4 180.0 # c8 GA AUE=0.2852 RMSE=0.3192 TorType=3 - dihedral_coeff @dihedral:hn-n4-cs-c3 fourier 2 0.95 2 180.0 0.745 4 0.0 # set2_8 GA AUE=0.7027 RMSE=0.8556 TorType=3 - dihedral_coeff @dihedral:ho-oh-c-c3 fourier 1 1.78 2 180.0 # c12 SS AUE=0.3293 RMSE=0.3814 TorType=3 - dihedral_coeff @dihedral:ho-oh-cs-c3 fourier 1 2.92 2 180.0 # set2_12 SS AUE=0.3286 RMSE=0.4081 TorType=3 - dihedral_coeff @dihedral:hs-sh-cs-c3 fourier 2 2.69 2 180.0 1.39 1 180.0 # set2_18 GA AUE=0.2516 RMSE=0.2978 TorType=3 - dihedral_coeff @dihedral:o-n-c-c3 fourier 1 0.37 2 180.0 # c11 SS AUE=0.3392 RMSE=0.4173 TorType=3 - dihedral_coeff @dihedral:o-n-cs-c3 fourier 1 0.52 2 0.0 # set2_11 SS AUE=0.2859 RMSE=0.3263 TorType=3 - dihedral_coeff @dihedral:o-p5-c3-p5 fourier 2 2.59 2 180.0 3.17 1 0.0 # t20 GA AUE=1.4330 RMSE=1.6847 TorType=3 - dihedral_coeff @dihedral:os-py-c-c3 fourier 1 2.37 2 0.0 # c17 SS AUE=1.1966 RMSE=1.4736 TorType=3 - dihedral_coeff @dihedral:os-py-cs-c3 fourier 1 0.5 2 0.0 # set2_17 SS AUE=0.8458 RMSE=1.0943 TorType=3 - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* - @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* - @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* - @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* - @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* - @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* - @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* - @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* - @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* - @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* - @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* - @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* - @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* - @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* - @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* - @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* - @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* - @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* - @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* - @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* - @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* - @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* - @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* - @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* - @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* - @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* - @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* - @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* - @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* - @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* - @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* - @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* - @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* - @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* - @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* - @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* - @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* - @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* - @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* - @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* - @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* - @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* - @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* - @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* - @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* - @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* - @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:* - @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:* - @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:* - @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:* - @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:* - @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:* - @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:* - @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:* - @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:* - @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:* - @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:* - @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:* - @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:* - @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:* - @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:* - @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:* - @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:* - @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:* - @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:* - @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:* - @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:* - @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:* - @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:* - @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:* - @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:* - @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:* - @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:* - @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:* - @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:* - @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:* - @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:* - @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:* - @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:* - @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:* - @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:* - @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:* - @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:* - @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:* - @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:* - @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:* - @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:* - @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:* - @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:* - @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:* - @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:* - @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:* - @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:* - @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:* - @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:* - @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:* - @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:* - @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:* - @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:* - @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:* - @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:* - @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:* - @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:* - @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:* - @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:* - @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:* - @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:* - @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:* - @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:* - @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:* - @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:* - @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:* - @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:* - @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:* - @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:* - @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:* - @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:* - @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:* - @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:* - @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:* - @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:* - @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:* - @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:* - @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:* - @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:* - @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:* - @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:* - 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@dihedral:p3-c3-p3-hp @atom:p3 @atom:c3 @atom:p3 @atom:hp - @dihedral:s-c-c3-c @atom:s @atom:c @atom:c3 @atom:c - @dihedral:sh-c3-c3-n @atom:sh @atom:c3 @atom:c3 @atom:n - @dihedral:sh-c3-sh-hs @atom:sh @atom:c3 @atom:sh @atom:hs - @dihedral:ss-c3-ss-c3 @atom:ss @atom:c3 @atom:ss @atom:c3 - @dihedral:c3-c3-ca-ca @atom:c3 @atom:c3 @atom:ca @atom:ca - @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o - @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o - @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:ca-ca-c-o @atom:ca @atom:ca @atom:c @atom:o - @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c - @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c - @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o - @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o - @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o - @dihedral:c2-ce-cs-c3 @atom:c2 @atom:ce @atom:cs @atom:c3 - @dihedral:c2-ce-c-c3 @atom:c2 @atom:ce @atom:c @atom:c3 - @dihedral:c2-ce-ce-c2 @atom:c2 @atom:ce @atom:ce @atom:c2 - @dihedral:c2-n-c-c3 @atom:c2 @atom:n @atom:c @atom:c3 - @dihedral:c2-n-cs-c3 @atom:c2 @atom:n @atom:cs @atom:c3 - @dihedral:c2-ne-c-c3 @atom:c2 @atom:ne @atom:c @atom:c3 - @dihedral:c2-ne-cs-c3 @atom:c2 @atom:ne @atom:cs @atom:c3 - @dihedral:c2-pe-c-c3 @atom:c2 @atom:pe @atom:c @atom:c3 - @dihedral:c2-pe-cs-c3 @atom:c2 @atom:pe @atom:cs @atom:c3 - @dihedral:c3-cs-cs-c3 @atom:c3 @atom:cs @atom:cs @atom:c3 - @dihedral:c3-c-c-c3 @atom:c3 @atom:c @atom:c @atom:c3 - @dihedral:c3-c-cs-c3 @atom:c3 @atom:c @atom:cs @atom:c3 - @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca - @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca - @dihedral:c3-cs-n-ca @atom:c3 @atom:cs @atom:n @atom:ca - @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 - @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 - @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 - @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 - @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 - @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 - @dihedral:c3-nu-ca-ca @atom:c3 @atom:nu @atom:ca @atom:ca - @dihedral:c3-nh-ca-ca @atom:c3 @atom:nh @atom:ca @atom:ca - @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 - @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 - @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 - @dihedral:c3-p3-c-c3 @atom:c3 @atom:p3 @atom:c @atom:c3 - @dihedral:c3-p3-cs-c3 @atom:c3 @atom:p3 @atom:cs @atom:c3 - @dihedral:c3-ss-c-c3 @atom:c3 @atom:ss @atom:c @atom:c3 - @dihedral:c3-ss-cs-c3 @atom:c3 @atom:ss @atom:cs @atom:c3 - @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 - @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 - @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 - @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 - @dihedral:c3-sy-cs-c3 @atom:c3 @atom:sy @atom:cs @atom:c3 - @dihedral:c3-sy-c-c3 @atom:c3 @atom:sy @atom:c @atom:c3 - @dihedral:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3 - @dihedral:ca-ca-cs-c3 @atom:ca @atom:ca @atom:cs @atom:c3 - @dihedral:c-c3-c3-c3 @atom:c @atom:c3 @atom:c3 @atom:c3 - @dihedral:c-n-cs-c3 @atom:c @atom:n @atom:cs @atom:c3 - @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 - @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 - @dihedral:hc-c3-c-c3 @atom:hc @atom:c3 @atom:c @atom:c3 - @dihedral:hc-c3-cs-c3 @atom:hc @atom:c3 @atom:cs @atom:c3 - @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 - @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 - @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 - @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 - @dihedral:ho-oh-c-c3 @atom:ho @atom:oh @atom:c @atom:c3 - @dihedral:ho-oh-cs-c3 @atom:ho @atom:oh @atom:cs @atom:c3 - @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 - @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 - @dihedral:o-n-c-c3 @atom:o @atom:n @atom:c @atom:c3 - @dihedral:o-n-cs-c3 @atom:o @atom:n @atom:cs @atom:c3 - @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 - @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 - @dihedral:os-py-c-c3 @atom:os @atom:py @atom:c @atom:c3 - @dihedral:os-py-cs-c3 @atom:os @atom:py @atom:cs @atom:c3 - } # (end of Dihedrals By Type) - - write_once("In Settings") { - improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes - improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 - improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 - improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 - improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 - improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 - improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 - improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 - improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 - improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 - improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) - improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 - improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 - improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 - improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (gaff_imp.py)") { - @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o - @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o - @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha - @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn - @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn - @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn - @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 - @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 - @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 - @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 - @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn - @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o - @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 - @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 - @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc - @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc - @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o - @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh - @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 - @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na - @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 - @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na - @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 - @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 - @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f - @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl - @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br - @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i - @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh - @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 - @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 - @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o - @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 - @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh - @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os - @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 - @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 - @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 - } # (end of Impropers By Type) - - - write_once("In Init") { - # Default styles and settings for AMBER based force-fields: - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - improper_style hybrid cvff - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - - # NOTE: If you do not want to use long-range coulombic forces, - # comment out the two lines above and uncomment this line: - # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - - pair_modify mix arithmetic - special_bonds amber - } - -} - - diff --git a/tools/moltemplate/moltemplate/force_fields/graphene.lt b/tools/moltemplate/moltemplate/force_fields/graphene.lt deleted file mode 100644 index 3bc476c3ab..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# The minimal unit cell for graphine contains only 2 atoms: -# (which I arbitrarily named "C1" and "C2") - -Graphene { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 - } - - # Now define the "C" atom type - write_once("Data Masses") { - @atom:C 12.0 - } - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407 - - # The Lennard-Jones parameters above were chosen to realistically model - # the interaction between graphene and water - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - # NOTE: If you want to simulate movement of the carbon atoms, then you must - # choose a more appropriate force field for the carbon atoms, such as - # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. - # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, - # demonstrates how to use the AIREBO potential in LAMMPS.) - - # Define a group consisting of only carbon atoms in graphene molecules - group Cgraphene type @atom:C - } - write_once("In Init") { - # -- Default styles (used in this file for graphene carbon) -- - units real - atom_style full #(full enables you to to add other molecules later) - pair_style hybrid lj/cut/coul/long 10.0 - } -} # Graphene - - - - -# This is a 2-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0) -# (1.2297560733739, 2.13, 0) -# -# You can create a sheet of single-layer graphene this way: -# -# small_crystal = new Graphene [3].move(2.45951214, 0, 0) -# [3].move(1.229756, 2.13, 0) -# -# For thicker sheets, follow the instructions in the "graphite.lt" file. -# -# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. -# To increase it to 1.422 Angstroms, uncomment the following line: -# -# Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 -# -# You will have to change the unit cell lattice vectors (see above) accordingly diff --git a/tools/moltemplate/moltemplate/force_fields/graphite.lt b/tools/moltemplate/moltemplate/force_fields/graphite.lt deleted file mode 100644 index 49fb49fb08..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/graphite.lt +++ /dev/null @@ -1,61 +0,0 @@ -import "graphene.lt" # defines "Graphene" - - -# ------------ Graphite ----------- -# -# Note: For graphite: sheets stacked in the Z direction are separated by a -# distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction -# by a distance of d (1.42 Angstroms). To add additional graphene layers -# you could use: -# sheet2 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet2[*][*].move(0, 1.42, 3.35) -# sheet3 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet3[*][*].move(0, -1.42, 6.70) -# etc... -# -# This should work fine. -# However, to build a thick sheet of graphite, it may be less trouble -# to use a 4-atom unit cell which includes two graphene layers. -# Here is one way to do that: - -Graphite inherits Graphene { - - # This allows us to access access the "@atom:C" carbon atom type - # whose properties are defined in the "Graphene" object (see "graphene.lt"). - # That atom is NOT globally defined. It belongs to the "Graphene" object. - # This is one way to access it. Alternately, you could redefine it here - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 - $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 - $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 - } - - # Note: The first two lines in the "Data Atoms" section override the positions - # of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene" - # (which this object inherits). This is okay. - -} # Graphite - - - - - - -# This is a 3-dimensional hexagonal unit cell. 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zxPPnITgmBlJ5ByGFweNP{X^H44Oe|ijy;Teo!M__^wwR~`nd9` z=WZ$N%ytQE9x^;18#mSoTK7grMAlrFO1tgZ+?o4!#p=m+^W2XM{Abu%8Y?Ece67ur zoTa<7RW>~T$7^zn|Iq2IvQLklORr2d=dCYl((&{!5j>t(v-A8Bk+-rg$$gzF)s>d) zJ$bVG?t5o0ShjHCvbMgiS!#z_O>L4a9`!C@+qhQ7bO8f{41@SWv64v-rFNbRvs<}m aLr2%rMnM4<7Y9K>1{W7bVwsHpZvp^;D{D0X diff --git a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt deleted file mode 100644 index 017411a75f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt +++ /dev/null @@ -1,271 +0,0 @@ -############################################################################ -## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## -## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 -## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## -## CREDIT: Sebastian Echeverri (file format conversion) ## -############################################################################ -# This file was generated using: -# tinkerparm2lt.py -name OPLSAA -file loplsaa_ext.prm -dihedral-style opls -zeropad 3 -# (...and then EDITED manually to make sure the default bond, angle, -# and improper interactions for these atoms remain unchanged) - - -import "oplsaa.lt" # <-- Load the ordinary OPLS parameters first - # We will augment and override them below - - - -OPLSAA { - - # Additional atom types and parameters appended to the OPLSAA force-field: - - write_once("In Charges") { - set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS CT_CH3)" - set type @atom:81L charge -0.148 # "Alkane -CH2- (LOPLS CT_CH2)" - set type @atom:81LL charge 0.19 # "Alkane -CH2- (LOPLS ALT)" - set type @atom:85LCH3 charge 0.074 # "Alkane H-C CH3 (LOPLS HC_CH3)" - set type @atom:85LCH2 charge 0.074 # "Alkane H-C CH2 (LOPLS HC_CH2)" - set type @atom:87L charge -0.16 # "Alkene RH-C= (LOPLS CM_CH)" - set type @atom:89L charge 0.16 # "Alkene H-C= (LOPLS HC_CH)" - set type @atom:86L charge 0.0 # "Alkene R2-C= (LOPLS)" - set type @atom:88L charge -0.23 # "Alkene H2-C= (LOPLS)" - set type @atom:96L charge -0.683 # "Alcohol -OH (LOPLS)" - set type @atom:97L charge 0.418 # "Alcohol -OH (LOPLS)" - set type @atom:111L charge -0.7 # "Diol -OH (LOPLS)" - set type @atom:112L charge 0.435 # "Diol -OH (LOPLS)" - set type @atom:113L charge -0.73 # "Triol -OH (LOPLS)" - set type @atom:114L charge 0.465 # "Triol -OH (LOPLS)" - set type @atom:118L charge 0.06 # "Diol & Triol H-COH (LOPLS)" - set type @atom:169L charge 0.005 # "Chloroalkene Cl-CH= (LOPLS)" - set type @atom:266L charge -0.07 # "Uracil & Thymine C5 (LOPLS)" - set type @atom:267L charge 0.08 # "Uracil & Thymine C6 (LOPLS)" - set type @atom:280L charge -0.06 # "Cytosine C5 (LOPLS)" - set type @atom:281L charge 0.1 # "Cytosine C6 (LOPLS)" - set type @atom:324L charge -0.06 # "CytosineH+ C5 (LOPLS)" - set type @atom:325L charge 0.1 # "CytosineH+ C6 (LOPLS)" - set type @atom:340L charge 0.18 # "Trifluorothymine CF3- (LOPLS)" - set type @atom:342L charge 0.12 # "Chloroalkene Cl2-C= (LOPLS)" - set type @atom:406L charge 0.75 # "Ester -COOR (LOPLS)" - set type @atom:407L charge -0.55 # "Ester C=O (LOPLS)" - set type @atom:408L charge -0.45 # "Ester CO-O-R (LOPLS)" - set type @atom:458L charge -0.03 # "Vinyl Ether =CH-OR (LOPLS)" - set type @atom:459L charge 0.085 # "Vinyl Ether =CR-OR (LOPLS)" - set type @atom:649L charge -0.344 # "Cl..CH3..Cl- Sn2 TS (LOPLS)" - set type @atom:718L charge 0.06 # "Propylene Carbonate CH2 (LOPLS)" - set type @atom:718LL charge 0.03 # "Propylene Carbonate CH2 (LOPLS ALT)" - set type @atom:900L charge -0.25 # "Allene/Ketene H2C=C=X (LOPLS)" - set type @atom:901L charge -0.1 # "Allene/Ketene HRC=C=X (LOPLS)" - set type @atom:902L charge 0.05 # "Allene/Ketene R2C=C=X (LOPLS)" - } #(end of atom partial charges) - - - write_once("Data Masses") { - @atom:80L 12.011 - @atom:81L 12.011 - @atom:81LL 12.011 - @atom:85LCH3 1.008 - @atom:85LCH2 1.008 - @atom:87L 12.011 - @atom:89L 1.008 - @atom:86L 12.011 - @atom:88L 12.011 - @atom:96L 15.999 - @atom:97L 1.008 - @atom:111L 15.999 - @atom:112L 1.008 - @atom:113L 15.999 - @atom:114L 1.008 - @atom:118L 1.008 - @atom:169L 12.011 - @atom:266L 12.011 - @atom:267L 12.011 - @atom:280L 12.011 - @atom:281L 12.011 - @atom:324L 12.011 - @atom:325L 12.011 - @atom:340L 12.011 - @atom:342L 12.011 - @atom:406L 12.011 - @atom:407L 15.999 - @atom:408L 15.999 - @atom:458L 12.011 - @atom:459L 12.011 - @atom:649L 12.011 - @atom:718L 1.008 - @atom:718LL 1.008 - @atom:900L 12.011 - @atom:901L 12.011 - @atom:902L 12.011 - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using abovee are equivalent to the complete - # @atom names used below: - - replace{ @atom:80L @atom:80L_b013_a013_d013L_i013 } - replace{ @atom:81L @atom:81L_b013_a013_d013L_i013 } - replace{ @atom:81LL @atom:81LL_b013_a013_d013LL_i013 } - replace{ @atom:85LCH3 @atom:85LCH3_b046_a046_d046_i046 } - replace{ @atom:85LCH2 @atom:85LCH2_b046_a046_d046_i046 } - replace{ @atom:87L @atom:87L_b047_a047_d047L_i047 } - replace{ @atom:89L @atom:89L_b046_a046_d046_i046 } - replace{ @atom:86L @atom:86L_b047_a047_d047L_i047 } - replace{ @atom:88L @atom:88L_b047_a047_d047L_i047 } - replace{ @atom:96L @atom:96L_b005_a005_d005L_i005 } - replace{ @atom:97L @atom:97L_b007_a007_d007L_i007 } - replace{ @atom:111L @atom:111L_b005_a005_d005L_i005 } - replace{ @atom:112L @atom:112L_b007_a007_d007L_i007 } - replace{ @atom:113L @atom:113L_b005_a005_d005L_i005 } - replace{ @atom:114L @atom:114L_b007_a007_d007L_i007 } - replace{ @atom:118L @atom:118L_b046_a046_d046L_i046 } - replace{ @atom:169L @atom:169L_b047_a047_d047L_i047 } - replace{ @atom:266L @atom:266L_b047_a047_d047L_i047 } - replace{ @atom:267L @atom:267L_b047_a047_d047L_i047 } - replace{ @atom:280L @atom:280L_b047_a047_d047L_i047 } - replace{ @atom:281L @atom:281L_b047_a047_d047L_i047 } - replace{ @atom:324L @atom:324L_b047_a047_d047L_i047 } - replace{ @atom:325L @atom:325L_b047_a047_d047L_i047 } - replace{ @atom:340L @atom:340L_b047_a047_d047L_i047 } - replace{ @atom:342L @atom:342L_b047_a047_d047L_i047 } - replace{ @atom:406L @atom:406L_b003_a003_d003L_i003 } - replace{ @atom:407L @atom:407L_b004_a004_d004L_i004 } - replace{ @atom:408L @atom:408L_b020_a020_d020L_i020 } - replace{ @atom:458L @atom:458L_b047_a047_d047L_i047 } - replace{ @atom:459L @atom:459L_b047_a047_d047L_i047 } - replace{ @atom:649L @atom:649L_b047_a047_d047L_i047 } - replace{ @atom:718L @atom:718L_b046_a046_d046L_i046 } - replace{ @atom:718LL @atom:718LL_b046_a046_d046L_i046 } - replace{ @atom:900L @atom:900L_b047_a047_d047L_i047 } - replace{ @atom:901L @atom:901L_b047_a047_d047L_i047 } - replace{ @atom:902L @atom:902L_b047_a047_d047L_i047 } - - - - - # --------------- Non-Bonded interactions: --------------------- - # http://lammps.sandia.gov/doc/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:80L_b013_a013_d013L_i013 @atom:80L_b013_a013_d013L_i013 0.066 3.5 - pair_coeff @atom:81L_b013_a013_d013L_i013 @atom:81L_b013_a013_d013L_i013 0.066 3.5 - pair_coeff @atom:81LL_b013_a013_d013LL_i013 @atom:81LL_b013_a013_d013LL_i013 0.066 0.35 - pair_coeff @atom:85LCH3_b046_a046_d046_i046 @atom:85LCH3_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:85LCH2_b046_a046_d046_i046 @atom:85LCH2_b046_a046_d046_i046 0.026290630975 2.5 - pair_coeff @atom:87L_b047_a047_d047L_i047 @atom:87L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:89L_b046_a046_d046_i046 @atom:89L_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:86L_b047_a047_d047L_i047 @atom:86L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:88L_b047_a047_d047L_i047 @atom:88L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:96L_b005_a005_d005L_i005 @atom:96L_b005_a005_d005L_i005 0.17 0.312 - pair_coeff @atom:97L_b007_a007_d007L_i007 @atom:97L_b007_a007_d007L_i007 0.0 0.0 - pair_coeff @atom:111L_b005_a005_d005L_i005 @atom:111L_b005_a005_d005L_i005 0.17 0.307 - pair_coeff @atom:112L_b007_a007_d007L_i007 @atom:112L_b007_a007_d007L_i007 0.0 0.0 - pair_coeff @atom:113L_b005_a005_d005L_i005 @atom:113L_b005_a005_d005L_i005 0.17 0.307 - pair_coeff @atom:114L_b007_a007_d007L_i007 @atom:114L_b007_a007_d007L_i007 0.0 0.0 - pair_coeff @atom:118L_b046_a046_d046L_i046 @atom:118L_b046_a046_d046L_i046 0.03 0.25 - pair_coeff @atom:169L_b047_a047_d047L_i047 @atom:169L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:266L_b047_a047_d047L_i047 @atom:266L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:267L_b047_a047_d047L_i047 @atom:267L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:280L_b047_a047_d047L_i047 @atom:280L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:281L_b047_a047_d047L_i047 @atom:281L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:324L_b047_a047_d047L_i047 @atom:324L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:325L_b047_a047_d047L_i047 @atom:325L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:340L_b047_a047_d047L_i047 @atom:340L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:342L_b047_a047_d047L_i047 @atom:342L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:406L_b003_a003_d003L_i003 @atom:406L_b003_a003_d003L_i003 0.105 0.31875 - pair_coeff @atom:407L_b004_a004_d004L_i004 @atom:407L_b004_a004_d004L_i004 0.168 0.3108 - pair_coeff @atom:408L_b020_a020_d020L_i020 @atom:408L_b020_a020_d020L_i020 0.17 0.255 - pair_coeff @atom:458L_b047_a047_d047L_i047 @atom:458L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:459L_b047_a047_d047L_i047 @atom:459L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:649L_b047_a047_d047L_i047 @atom:649L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:718L_b046_a046_d046L_i046 @atom:718L_b046_a046_d046L_i046 0.15 0.242 - pair_coeff @atom:718LL_b046_a046_d046L_i046 @atom:718LL_b046_a046_d046L_i046 0.15 0.242 - pair_coeff @atom:900L_b047_a047_d047L_i047 @atom:900L_b047_a047_d047L_i047 0.086 3.3 - pair_coeff @atom:901L_b047_a047_d047L_i047 @atom:901L_b047_a047_d047L_i047 0.086 3.3 - pair_coeff @atom:902L_b047_a047_d047L_i047 @atom:902L_b047_a047_d047L_i047 0.086 3.3 - } #(end of pair_coeffs) - - - # Bond parameters for these atoms are not modified - - # Angle parameters for these atoms are not modified - - # Improper parameters for these atoms are not modified - - # Dihedral parameters for some of these atoms are modified: - - # ----------- Dihedral Interactions: ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - write_once("In Settings") { - dihedral_coeff @dihedral:013L_013L_013L_013L 0.6446926386 -0.2143420172 0.1782194073 0.0 - dihedral_coeff @dihedral:X_047L_047L_X 0.0 12.2502629063 0.0 0.0 - dihedral_coeff @dihedral:047L_047L_013L_013L -0.8050121893 0.3218905354 -0.1032768881 0.0 - dihedral_coeff @dihedral:013L_013L_013L_047L 0.4821902486 0.1343683078 0.1777461759 0.0 - dihedral_coeff @dihedral:046L_013LL_005L_007L 0.00962596 -0.0145554 0.381091 0.0 - dihedral_coeff @dihedral:046L_013LL_013LL_005L 0.0143774 0.033021 0.26687 0.0 - dihedral_coeff @dihedral:013LL_013LL_005L_007L -0.675785 -0.0160421 0.373199 0.0 - dihedral_coeff @dihedral:013LL_013LL_013LL_005L 1.31261 -0.266307 0.637867 0.0 - dihedral_coeff @dihedral:005L_013LL_013LL_005L 2.69106 -0.849706 0.725731 0.0 - dihedral_coeff @dihedral:013LL_003L_020L_013LL 3.11923 5.73771 0.0 0.0 - dihedral_coeff @dihedral:013LL_020L_003L_004L 0.0 5.73772 0.0 0.0 - dihedral_coeff @dihedral:046L_013LL_003L_020L -0.00742471 0.00217734 0.111803 0.0 - dihedral_coeff @dihedral:003L_020L_013LL_013LL -1.7354 -1.24844 0.623897 0.0 - dihedral_coeff @dihedral:046L_013LL_013LL_020L 0.0113337 0.0236209 0.429747 0.0 - dihedral_coeff @dihedral:013LL_013LL_003L_020L 0.884988 -0.626905 -0.493344 0.0 - dihedral_coeff @dihedral:013LL_013LL_003L_004L -0.276019 1.23685 -0.670745 0.0 - dihedral_coeff @dihedral:003L_013LL_013LL_046L -0.0021152 0.0173542 -0.295208 0.0 - dihedral_coeff @dihedral:003L_013LL_013LL_013LL -2.30738 -0.627326 0.621951 0.0 - dihedral_coeff @dihedral:013LL_013LL_013LL_020L 2.25871 -1.02408 1.0071 0.0 - dihedral_coeff @dihedral:020L_013LL_013LL_020L 4.66787 -2.62698 1.3248 0.0 - dihedral_coeff @dihedral:005L_013LL_013LL_020L 5.03208 -2.37742 1.23809 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:013L_013L_013L_013L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* - @dihedral:X_047L_047L_X @atom:* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:* - @dihedral:047L_047L_013L_013L @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* - @dihedral:013L_013L_013L_047L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d047L_i* - @dihedral:046L_013LL_005L_007L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i* - @dihedral:046L_013LL_013LL_005L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* - @dihedral:013LL_013LL_005L_007L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i* - @dihedral:013LL_013LL_013LL_005L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* - @dihedral:005L_013LL_013LL_005L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* - @dihedral:013LL_003L_020L_013LL @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* - @dihedral:013LL_020L_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i* - @dihedral:046L_013LL_003L_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* - @dihedral:003L_020L_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* - @dihedral:046L_013LL_013LL_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - @dihedral:013LL_013LL_003L_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* - @dihedral:013LL_013LL_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i* - @dihedral:003L_013LL_013LL_046L @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d046L_i* - @dihedral:003L_013LL_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* - @dihedral:013LL_013LL_013LL_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - @dihedral:020L_013LL_013LL_020L @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - @dihedral:005L_013LL_013LL_020L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - } #(end of dihedrals by type) - - - # ----------- New Dihedral Interactions: ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - -} # OPLSAA - diff --git a/tools/moltemplate/moltemplate/force_fields/martini.lt b/tools/moltemplate/moltemplate/force_fields/martini.lt deleted file mode 100644 index 9304de004a..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini.lt +++ /dev/null @@ -1,2227 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.1 on 2017-06-28 -# -# cd martini/ -# emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini -# mv -f martini.lt ../ -# -# For details see the "README.txt" file (located in "force_fields/martini/") -# -# (Note: The rigid bond constraints used original MARTINI model for -# cholesterol have been replaced by stiff but flexible bonds. -# There is a trade-off between increasing the stiffness of the bonds, and -# using larger time steps. To alter the stiffness of the bonds, and edit -# the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters -# (3rd column, for the "S..." entries), and run "emcprm2lt.py" again.) -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014 -# "emcprm2lt.py" was written by David Stelter. - - -MARTINI { - - write_once("Data Masses") { - @atom:BP4 72.000000 # BP4 - @atom:C1 72.000000 # C1 - @atom:C2 72.000000 # C2 - @atom:C3 72.000000 # C3 - @atom:C4 72.000000 # C4 - @atom:C5 72.000000 # C5 - @atom:N0 72.000000 # N0 - @atom:Na 72.000000 # Na - @atom:Nd 72.000000 # Nd - @atom:Nda 72.000000 # Nda - @atom:P1 72.000000 # P1 - @atom:P2 72.000000 # P2 - @atom:P3 72.000000 # P3 - @atom:P4 72.000000 # P4 - @atom:P5 72.000000 # P5 - @atom:Q0 72.000000 # Q0 - @atom:Qa 72.000000 # Qa - @atom:Qd 72.000000 # Qd - @atom:Qda 72.000000 # Qda - @atom:SC1 54.000000 # SC1 - @atom:SC2 54.000000 # SC2 - @atom:SC3 54.000000 # SC3 - @atom:SC4 54.000000 # SC4 - @atom:SC5 54.000000 # SC5 - @atom:SN0 54.000000 # SN0 - @atom:SNa 54.000000 # SNa - @atom:SNd 54.000000 # SNd - @atom:SNda 54.000000 # SNda - @atom:SP1 54.000000 # SP1 - @atom:SP2 54.000000 # SP2 - @atom:SP3 54.000000 # SP3 - @atom:SP4 54.000000 # SP4 - @atom:SP5 54.000000 # SP5 - @atom:SQ0 54.000000 # SQ0 - @atom:SQa 54.000000 # SQa - @atom:SQd 54.000000 # SQd - @atom:SQda 54.000000 # SQda - @atom:C41 72.000000 # C41 - @atom:C42 72.000000 # C42 - @atom:Na1 72.000000 # Na1 - @atom:Na2 72.000000 # Na2 - @atom:Qa1 72.000000 # Qa1 - @atom:Qa2 72.000000 # Qa2 - @atom:SC11 54.000000 # SC11 - @atom:SC110 54.000000 # SC110 - @atom:SC111 54.000000 # SC111 - @atom:SC112 54.000000 # SC112 - @atom:SC12 54.000000 # SC12 - @atom:SC13 54.000000 # SC13 - @atom:SC14 54.000000 # SC14 - @atom:SC15 54.000000 # SC15 - @atom:SC16 54.000000 # SC16 - @atom:SC17 54.000000 # SC17 - @atom:SC18 54.000000 # SC18 - @atom:SC19 54.000000 # SC19 - @atom:SC31 54.000000 # SC31 - @atom:SC32 54.000000 # SC32 - @atom:SC33 54.000000 # SC33 - @atom:SP11 54.000000 # SP11 - @atom:SP12 54.000000 # SP12 - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:BP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4} - replace{ @atom:C1 @atom:C1_bC1_aC1_dC1_iC1} - replace{ @atom:C2 @atom:C2_bC2_aC2_dC2_iC2} - replace{ @atom:C3 @atom:C3_bC3_aC3_dC3_iC3} - replace{ @atom:C4 @atom:C4_bC4_aC4_dC4_iC4} - replace{ @atom:C5 @atom:C5_bC5_aC5_dC5_iC5} - replace{ @atom:N0 @atom:N0_bN0_aN0_dN0_iN0} - replace{ @atom:Na @atom:Na_bNa_aNa_dNa_iNa} - replace{ @atom:Nd @atom:Nd_bNd_aNd_dNd_iNd} - replace{ @atom:Nda @atom:Nda_bNda_aNda_dNda_iNda} - replace{ @atom:P1 @atom:P1_bP1_aP1_dP1_iP1} - replace{ @atom:P2 @atom:P2_bP2_aP2_dP2_iP2} - replace{ @atom:P3 @atom:P3_bP3_aP3_dP3_iP3} - replace{ @atom:P4 @atom:P4_bP4_aP4_dP4_iP4} - replace{ @atom:P5 @atom:P5_bP5_aP5_dP5_iP5} - replace{ @atom:Q0 @atom:Q0_bQ0_aQ0_dQ0_iQ0} - replace{ @atom:Qa @atom:Qa_bQa_aQa_dQa_iQa} - replace{ @atom:Qd @atom:Qd_bQd_aQd_dQd_iQd} - replace{ @atom:Qda @atom:Qda_bQda_aQda_dQda_iQda} - replace{ @atom:SC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1} - replace{ @atom:SC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2} - replace{ @atom:SC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3} - replace{ @atom:SC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4} - replace{ @atom:SC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5} - replace{ @atom:SN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0} - replace{ @atom:SNa @atom:SNa_bSNa_aSNa_dSNa_iSNa} - replace{ @atom:SNd @atom:SNd_bSNd_aSNd_dSNd_iSNd} - replace{ @atom:SNda @atom:SNda_bSNda_aSNda_dSNda_iSNda} - replace{ @atom:SP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1} - replace{ @atom:SP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2} - replace{ @atom:SP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3} - replace{ @atom:SP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4} - replace{ @atom:SP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5} - replace{ @atom:SQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0} - replace{ @atom:SQa @atom:SQa_bSQa_aSQa_dSQa_iSQa} - replace{ @atom:SQd @atom:SQd_bSQd_aSQd_dSQd_iSQd} - replace{ @atom:SQda @atom:SQda_bSQda_aSQda_dSQda_iSQda} - replace{ @atom:C41 @atom:C41_bC4_aC41_dC41_iC41} - replace{ @atom:C42 @atom:C42_bC4_aC42_dC42_iC42} - replace{ @atom:Na1 @atom:Na1_bNa1_aNa1_dNa1_iNa1} - replace{ @atom:Na2 @atom:Na2_bNa2_aNa2_dNa2_iNa2} - replace{ @atom:Qa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1} - replace{ @atom:Qa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2} - replace{ @atom:SC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11} - replace{ @atom:SC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110} - replace{ @atom:SC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111} - replace{ @atom:SC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112} - replace{ @atom:SC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12} - replace{ @atom:SC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13} - replace{ @atom:SC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14} - replace{ @atom:SC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15} - replace{ @atom:SC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16} - replace{ @atom:SC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17} - replace{ @atom:SC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18} - replace{ @atom:SC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19} - replace{ @atom:SC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31} - replace{ @atom:SC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32} - replace{ @atom:SC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33} - replace{ @atom:SP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11} - replace{ @atom:SP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-BP4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-C1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-C2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-C5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-N0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Na - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nda - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-P3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 5.700000 # BP4-P4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-P5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Q0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qa - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qda - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-SC1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-SC2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-SC5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-SN0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNa - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNda - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SP5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQ0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQa - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-N0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Na - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-P1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Q0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qa - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SN0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNa - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SP1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQ0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQa - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-N0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Na - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-P1 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Q0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qa - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC1 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SN0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNa - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SP1 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQ0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQa - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-N0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Na - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-P1 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P2 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Q0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qa - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC1 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC2 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SN0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNa - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SP1 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP2 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQ0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQa - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-N0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Na - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P1 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P2 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-P3 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Q0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qa - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC1 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC2 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC3 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SN0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNa - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP1 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP2 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SP3 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQ0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQa - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-C5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-N0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Na - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P1 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P2 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P3 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P4 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Q0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qa - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC1 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC2 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC3 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC4 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SN0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNa - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP1 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP2 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP3 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP4 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQ0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQa - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-N0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Na - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P1 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P2 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P3 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P4 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P5 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Q0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qa - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # N0-SC1 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # N0-SC2 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC3 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC4 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC5 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SN0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNa - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP1 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP2 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP3 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP4 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP5 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQ0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQa - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Na - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P1 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P2 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P3 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-P4 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-P5 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Q0 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Qa - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC1 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC2 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC3 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na-SC4 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SC5 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SN0 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SNa - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP1 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP2 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP3 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SP4 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SP5 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQ0 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQa - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Nd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-Nda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P1 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P2 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P3 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-P4 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-P5 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Q0 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qa - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Qd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC1 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC2 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC3 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nd-SC4 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SC5 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SN0 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNa - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SNd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP1 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP2 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP3 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SP4 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SP5 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQ0 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQa - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-Nda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P1 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P2 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P3 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-P4 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-P5 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-Q0 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qa - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qd - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC1 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC2 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC3 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nda-SC4 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SC5 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SN0 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNa - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNd - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP1 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP2 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP3 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SP4 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SP5 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SQ0 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQa - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQd - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQda - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P1 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P2 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P3 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P4 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-P5 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-Q0 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qa - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qd - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qda - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # P1-SC1 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # P1-SC2 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC3 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC4 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC5 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SN0 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNa - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNd - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNda - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP1 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP2 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP3 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP4 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-SP5 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SQ0 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQa - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQd - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQda - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P2 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P3 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P4 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-P5 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-Q0 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qa - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qd - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qda - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P2-SC1 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P2-SC2 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P2-SC3 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC4 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC5 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P2-SN0 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNa - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNd - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNda - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP1 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP2 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP3 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP4 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-SP5 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SQ0 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQa - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQd - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQda - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P3 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P4 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-P5 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-Q0 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qa - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qd - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qda - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P3-SC1 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P3-SC2 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC3 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC4 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SC5 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SN0 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNa - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNd - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNda - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP1 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP2 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP3 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP4 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SP5 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SQ0 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQa - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQd - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQda - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-P4 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-P5 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Q0 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qa - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qd - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qda - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P4-SC1 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P4-SC2 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC3 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC4 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P4-SC5 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P4-SN0 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNa - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNd - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNda - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP1 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP2 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP3 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP4 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SP5 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQ0 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQa - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQd - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQda - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-P5 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-Q0 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qa - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qd - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qda - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P5-SC1 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P5-SC2 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC3 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC4 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P5-SC5 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P5-SN0 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNa - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNd - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNda - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP1 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP2 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP3 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP4 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP5 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SQ0 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQa - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQd - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQda - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-Q0 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qa - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qd - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qda - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC1 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC2 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Q0-SC3 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Q0-SC4 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Q0-SC5 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SN0 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNa - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNd - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNda - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SP1 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SP2 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP3 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Q0-SP4 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP5 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SQ0 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQa - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQd - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQda - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-Qa - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qd - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qda - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC1 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC2 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa-SC3 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa-SC4 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa-SC5 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa-SN0 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa-SNa - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNd - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNda - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP1 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP2 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP3 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP4 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP5 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa-SQ0 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SQa - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQd - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQda - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-Qd - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-Qda - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC1 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC2 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qd-SC3 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qd-SC4 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qd-SC5 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qd-SN0 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNa - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Qd-SNd - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNda - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP1 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP2 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP3 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP4 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP5 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qd-SQ0 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQa - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SQd - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQda - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-Qda - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC1 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC2 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qda-SC3 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qda-SC4 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qda-SC5 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qda-SN0 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNa - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNd - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNda - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP1 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP2 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP3 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP4 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP5 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qda-SQ0 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQa - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQd - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQda - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC1 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC2 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC3 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC4 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC5 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SN0 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNa - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNd - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNda - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SP1 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP2 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP3 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP4 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP5 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQ0 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQa - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQd - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQda - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC2 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC3 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC4 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC5 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SN0 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNa - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNd - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNda - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SP1 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP2 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP3 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP4 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP5 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQ0 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQa - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQd - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQda - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC3 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC4 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC5 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SN0 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNa - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNd - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNda - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SP1 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP2 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP3 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP4 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP5 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQ0 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQa - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQd - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQda - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC4 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC5 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SN0 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNa - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNd - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNda - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP1 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP2 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SP3 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP4 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP5 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQ0 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQa - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQd - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQda - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SC5 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SN0 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNa - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNd - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNda - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP1 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP2 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP3 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP4 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP5 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQ0 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQa - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQd - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQda - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SN0 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNa - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNd - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNda - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP1 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP2 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP3 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP4 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP5 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQ0 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQa - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQd - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQda - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SNa - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNd - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNda - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP1 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP2 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP3 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SP4 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SP5 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQ0 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQa - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQd - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQda - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SNd - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SNda - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP1 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP2 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP3 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SP4 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SP5 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQ0 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQa - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQd - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQda - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SNda - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP1 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP2 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP3 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SP4 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SP5 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SQ0 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQa - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQd - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQda - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP1 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP2 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP3 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP4 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP1-SP5 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP1-SQ0 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQa - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQd - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQda - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP2 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP3 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP4 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP2-SP5 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SQ0 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQa - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQd - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQda - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP3 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP4 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SP5 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SQ0 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQa - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQd - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQda - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP4-SP4 - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SP5 - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQ0 - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQa - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQd - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQda - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SP5 - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP5-SQ0 - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQa - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQd - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQda - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SQ0-SQ0 - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQa - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQd - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQda - pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SQa-SQa - pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQd - pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQda - pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SQd-SQd - pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQd-SQda - pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQda-SQda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-BP4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C41 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-N0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Na - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-P3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Q0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qa - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SN0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNa - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SP3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQ0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQa - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-BP4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C42 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-N0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Na - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-P3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Q0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qa - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SN0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNa - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SP3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQ0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQa - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C41 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-BP4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-C5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-N0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-P4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-P5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Q0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Qa - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-SC4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SC5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SN0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SNa - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SP4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SP5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQ0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQa - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C41 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C42 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-BP4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-C5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-N0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-P4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-P5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Q0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Qa - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-SC4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SC5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SN0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SNa - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SP4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SP5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQ0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQa - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C41 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C42 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-BP4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-C3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-C5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-N0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-Q0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-SC3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-SC4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-SC5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-SN0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-SNa - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-SQ0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SQa - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C41 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C42 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-BP4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-C3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-C5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-N0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-Q0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-SC3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-SC4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-SC5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-SN0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-SNa - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-SQ0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SQa - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C41 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C42 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-BP4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-N0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-P1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Q0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC11 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SN0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNa - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SP1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQ0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQa - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C41 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C42 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-BP4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-N0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-P1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Q0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC110 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SN0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNa - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SP1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQ0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQa - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C41 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C42 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC11 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-BP4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-N0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-P1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Q0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC111 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SN0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNa - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SP1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQ0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQa - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C41 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C42 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC11 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC110 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-BP4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-N0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-P1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Q0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC112 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SN0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNa - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SP1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQ0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQa - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C41 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C42 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC11 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC110 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC111 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-BP4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-N0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-P1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Q0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC12 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SN0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNa - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SP1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQ0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQa - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C41 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C42 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC11 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC110 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC111 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC112 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-BP4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-N0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-P1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Q0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC13 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SN0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNa - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SP1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQ0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQa - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C41 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C42 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC11 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC110 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC111 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC112 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC12 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-BP4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-N0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-P1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Q0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC14 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SN0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNa - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SP1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQ0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQa - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C41 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C42 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC11 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC110 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC111 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC112 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC12 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC13 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-BP4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-N0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-P1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Q0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC15 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SN0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNa - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SP1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQ0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQa - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C41 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C42 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC11 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC110 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC111 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC112 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC12 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC13 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC14 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-BP4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-N0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-P1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Q0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC16 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SN0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNa - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SP1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQ0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQa - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C41 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C42 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC11 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC110 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC111 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC112 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC12 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC13 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC14 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC15 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-BP4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-N0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-P1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Q0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC17 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SN0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNa - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SP1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQ0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQa - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C41 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C42 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC11 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC110 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC111 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC112 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC12 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC13 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC14 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC15 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC16 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-BP4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-N0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-P1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Q0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC18 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SN0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNa - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SP1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQ0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQa - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C41 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C42 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC11 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC110 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC111 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC112 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC12 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC13 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC14 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC15 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC16 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC17 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-BP4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-N0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-P1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Q0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC19 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SN0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNa - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SP1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQ0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQa - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C41 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C42 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC11 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC110 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC111 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC112 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC12 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC13 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC14 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC15 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC16 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC17 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC18 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-BP4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-N0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-P1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Q0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC31 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SN0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNa - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SP1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQ0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQa - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C41 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C42 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC11 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC110 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC111 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC112 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC12 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC13 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC14 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC15 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC16 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC17 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC18 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC19 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-BP4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-N0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-P1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Q0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC32 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SN0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNa - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SP1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQ0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQa - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C41 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C42 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC11 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC110 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC111 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC112 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC12 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC13 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC14 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC15 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC16 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC17 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC18 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC19 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC31 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-BP4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-N0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-P1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Q0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC33 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SN0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNa - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SP1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQ0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQa - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C41 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C42 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC11 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC110 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC111 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC112 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC12 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC13 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC14 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC15 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC16 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC17 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC18 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC19 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC31 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC32 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-BP4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP11-C1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP11-C2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-N0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP11-P5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-Q0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP11-SC2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SN0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNa - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP11 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP11-SP5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SQ0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQa - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C41 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C42 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC11 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC110 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC111 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC112 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC12 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC13 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC14 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC15 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC16 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC17 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC18 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC19 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC31 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC32 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC33 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-BP4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP12-C1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP12-C2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-N0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP12-P5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-Q0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP12-SC2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SN0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNa - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP12 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP12-SP5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SQ0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQa - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C41 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C42 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC11 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC110 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC111 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC112 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC12 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC13 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC14 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC15 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC16 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC17 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC18 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC19 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC31 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC32 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC33 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP11 - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 - bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 - bond_coeff @bond:C1-C4 harmonic 1.493787 4.700000 # C1-C4 - bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na - bond_coeff @bond:C1-Na1 harmonic 1.493787 4.700000 # C1-Na1 - bond_coeff @bond:C1-Na2 harmonic 1.493787 4.700000 # C1-Na2 - bond_coeff @bond:C1-P5 harmonic 1.493787 4.700000 # C1-P5 - bond_coeff @bond:C2-C4 harmonic 1.493787 4.700000 # C2-C4 - bond_coeff @bond:C3-P1 harmonic 1.493787 4.700000 # C3-P1 - bond_coeff @bond:C4-C4 harmonic 1.493787 4.700000 # C4-C4 - bond_coeff @bond:C4-Na harmonic 1.493787 4.700000 # C4-Na - bond_coeff @bond:Na-Na harmonic 1.493787 3.700000 # Na-Na - bond_coeff @bond:Na-Na1 harmonic 1.493787 3.700000 # Na-Na1 - bond_coeff @bond:Na-Na2 harmonic 1.493787 3.700000 # Na-Na2 - bond_coeff @bond:Na-Qa harmonic 1.493787 4.700000 # Na-Qa - bond_coeff @bond:Na-Qa1 harmonic 1.493787 3.700000 # Na-Qa1 - bond_coeff @bond:Na-Qa2 harmonic 1.493787 3.700000 # Na-Qa2 - bond_coeff @bond:Na1-Qa harmonic 1.493787 3.700000 # Na1-Qa - bond_coeff @bond:Na2-Qa harmonic 1.493787 3.700000 # Na2-Qa - bond_coeff @bond:P1-P5 harmonic 1.493787 3.700000 # P1-P5 - bond_coeff @bond:P4-Qa harmonic 1.493787 3.700000 # P4-Qa - bond_coeff @bond:P5-Qa harmonic 1.493787 4.700000 # P5-Qa - bond_coeff @bond:P5-Qa1 harmonic 1.493787 3.700000 # P5-Qa1 - bond_coeff @bond:P5-Qa2 harmonic 1.493787 3.700000 # P5-Qa2 - bond_coeff @bond:Q0-Qa harmonic 1.493787 4.700000 # Q0-Qa - bond_coeff @bond:Qa-Qd harmonic 1.493787 4.700000 # Qa-Qd - bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 - bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 - bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na - bond_coeff @bond:C1-SC12 harmonic 1.493787 4.250000 # C1-SC12 - bond_coeff @bond:C1-SC17 harmonic 1.493787 4.250000 # C1-SC17 - bond_coeff @bond:Na-SC1 harmonic 1.493787 4.700000 # Na-SC1 - bond_coeff @bond:Qa-SC111 harmonic 1.493787 4.250000 # Qa-SC111 - bond_coeff @bond:SC1-SC11 harmonic 23.900600 3.410000 # SC1-SC11 - bond_coeff @bond:SC1-SC13 harmonic 23.900600 2.030000 # SC1-SC13 - bond_coeff @bond:SC1-SC15 harmonic 23.900600 2.420000 # SC1-SC15 - bond_coeff @bond:SC1-SC16 harmonic 23.900600 2.940000 # SC1-SC16 - bond_coeff @bond:SC1-SC17 harmonic 23.900600 4.060000 # SC1-SC17 - bond_coeff @bond:SC1-SC18 harmonic 23.900600 2.030000 # SC1-SC18 - bond_coeff @bond:SC1-SC3 harmonic 23.900600 2.600000 # SC1-SC3 - bond_coeff @bond:SC1-SC32 harmonic 23.900600 3.460000 # SC1-SC32 - bond_coeff @bond:SC1-SP1 harmonic 23.900600 2.420000 # SC1-SP1 - bond_coeff @bond:SC11-SC12 harmonic 23.900600 5.440000 # SC11-SC12 - bond_coeff @bond:SC11-SC13 harmonic 23.900600 2.130000 # SC11-SC13 - bond_coeff @bond:SC11-SC14 harmonic 23.900600 2.940000 # SC11-SC14 - bond_coeff @bond:SC11-SC31 harmonic 23.900600 2.720000 # SC11-SC31 - bond_coeff @bond:SC11-SP1 harmonic 23.900600 6.040000 # SC11-SP1 - bond_coeff @bond:SC110-SC3 harmonic 23.900600 2.600000 # SC110-SC3 - bond_coeff @bond:SC110-SP1 harmonic 23.900600 2.420000 # SC110-SP1 - bond_coeff @bond:SC110-SP11 harmonic 23.900600 3.410000 # SC110-SP11 - bond_coeff @bond:SC111-SC112 harmonic 23.900600 3.680000 # SC111-SC112 - bond_coeff @bond:SC111-SP11 harmonic 23.900600 5.440000 # SC111-SP11 - bond_coeff @bond:SC111-SP12 harmonic 23.900600 4.060000 # SC111-SP12 - bond_coeff @bond:SC112-SP1 harmonic 23.900600 2.030000 # SC112-SP1 - bond_coeff @bond:SC112-SP11 harmonic 23.900600 2.130000 # SC112-SP11 - bond_coeff @bond:SC12-SC13 harmonic 23.900600 3.680000 # SC12-SC13 - bond_coeff @bond:SC12-SC14 harmonic 23.900600 4.060000 # SC12-SC14 - bond_coeff @bond:SC14-SC31 harmonic 23.900600 3.460000 # SC14-SC31 - bond_coeff @bond:SC15-SC16 harmonic 23.900600 3.410000 # SC15-SC16 - bond_coeff @bond:SC15-SC3 harmonic 23.900600 2.600000 # SC15-SC3 - bond_coeff @bond:SC16-SC17 harmonic 23.900600 5.440000 # SC16-SC17 - bond_coeff @bond:SC16-SC18 harmonic 23.900600 2.130000 # SC16-SC18 - bond_coeff @bond:SC16-SC19 harmonic 23.900600 6.040000 # SC16-SC19 - bond_coeff @bond:SC16-SC32 harmonic 23.900600 2.720000 # SC16-SC32 - bond_coeff @bond:SC17-SC18 harmonic 23.900600 3.680000 # SC17-SC18 - bond_coeff @bond:SC19-SC32 harmonic 23.900600 4.930000 # SC19-SC32 - bond_coeff @bond:SC31-SP1 harmonic 23.900600 4.930000 # SC31-SP1 - bond_coeff @bond:SC33-SP1 harmonic 23.900600 4.930000 # SC33-SP1 - bond_coeff @bond:SC33-SP11 harmonic 23.900600 2.720000 # SC33-SP11 - bond_coeff @bond:SC33-SP12 harmonic 23.900600 3.460000 # SC33-SP12 - bond_coeff @bond:SP1-SP11 harmonic 23.900600 6.040000 # SP1-SP11 - bond_coeff @bond:SP11-SP12 harmonic 23.900600 2.940000 # SP11-SP12 - } - - write_once("Data Bonds By Type") { - @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* - @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* - @bond:C1-C4 @atom:*_bC1_a*_d*_i* @atom:*_bC4_a*_d*_i* - @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:C1-Na1 @atom:*_bC1_a*_d*_i* @atom:*_bNa1_a*_d*_i* - @bond:C1-Na2 @atom:*_bC1_a*_d*_i* @atom:*_bNa2_a*_d*_i* - @bond:C1-P5 @atom:*_bC1_a*_d*_i* @atom:*_bP5_a*_d*_i* - @bond:C2-C4 @atom:*_bC2_a*_d*_i* @atom:*_bC4_a*_d*_i* - @bond:C3-P1 @atom:*_bC3_a*_d*_i* @atom:*_bP1_a*_d*_i* - @bond:C4-C4 @atom:*_bC4_a*_d*_i* @atom:*_bC4_a*_d*_i* - @bond:C4-Na @atom:*_bC4_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:Na-Na @atom:*_bNa_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:Na-Na1 @atom:*_bNa_a*_d*_i* @atom:*_bNa1_a*_d*_i* - @bond:Na-Na2 @atom:*_bNa_a*_d*_i* @atom:*_bNa2_a*_d*_i* - @bond:Na-Qa @atom:*_bNa_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:Na-Qa1 @atom:*_bNa_a*_d*_i* @atom:*_bQa1_a*_d*_i* - @bond:Na-Qa2 @atom:*_bNa_a*_d*_i* @atom:*_bQa2_a*_d*_i* - @bond:Na1-Qa @atom:*_bNa1_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:Na2-Qa @atom:*_bNa2_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:P1-P5 @atom:*_bP1_a*_d*_i* @atom:*_bP5_a*_d*_i* - @bond:P4-Qa @atom:*_bP4_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:P5-Qa @atom:*_bP5_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:P5-Qa1 @atom:*_bP5_a*_d*_i* @atom:*_bQa1_a*_d*_i* - @bond:P5-Qa2 @atom:*_bP5_a*_d*_i* @atom:*_bQa2_a*_d*_i* - @bond:Q0-Qa @atom:*_bQ0_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:Qa-Qd @atom:*_bQa_a*_d*_i* @atom:*_bQd_a*_d*_i* - @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* - @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* - @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:C1-SC12 @atom:*_bC1_a*_d*_i* @atom:*_bSC12_a*_d*_i* - @bond:C1-SC17 @atom:*_bC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* - @bond:Na-SC1 @atom:*_bNa_a*_d*_i* @atom:*_bSC1_a*_d*_i* - @bond:Qa-SC111 @atom:*_bQa_a*_d*_i* @atom:*_bSC111_a*_d*_i* - @bond:SC1-SC11 @atom:*_bSC1_a*_d*_i* @atom:*_bSC11_a*_d*_i* - @bond:SC1-SC13 @atom:*_bSC1_a*_d*_i* @atom:*_bSC13_a*_d*_i* - @bond:SC1-SC15 @atom:*_bSC1_a*_d*_i* @atom:*_bSC15_a*_d*_i* - @bond:SC1-SC16 @atom:*_bSC1_a*_d*_i* @atom:*_bSC16_a*_d*_i* - @bond:SC1-SC17 @atom:*_bSC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* - @bond:SC1-SC18 @atom:*_bSC1_a*_d*_i* @atom:*_bSC18_a*_d*_i* - @bond:SC1-SC3 @atom:*_bSC1_a*_d*_i* @atom:*_bSC3_a*_d*_i* - @bond:SC1-SC32 @atom:*_bSC1_a*_d*_i* @atom:*_bSC32_a*_d*_i* - @bond:SC1-SP1 @atom:*_bSC1_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC11-SC12 @atom:*_bSC11_a*_d*_i* @atom:*_bSC12_a*_d*_i* - @bond:SC11-SC13 @atom:*_bSC11_a*_d*_i* @atom:*_bSC13_a*_d*_i* - @bond:SC11-SC14 @atom:*_bSC11_a*_d*_i* @atom:*_bSC14_a*_d*_i* - @bond:SC11-SC31 @atom:*_bSC11_a*_d*_i* @atom:*_bSC31_a*_d*_i* - @bond:SC11-SP1 @atom:*_bSC11_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC110-SC3 @atom:*_bSC110_a*_d*_i* @atom:*_bSC3_a*_d*_i* - @bond:SC110-SP1 @atom:*_bSC110_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC110-SP11 @atom:*_bSC110_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC111-SC112 @atom:*_bSC111_a*_d*_i* @atom:*_bSC112_a*_d*_i* - @bond:SC111-SP11 @atom:*_bSC111_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC111-SP12 @atom:*_bSC111_a*_d*_i* @atom:*_bSP12_a*_d*_i* - @bond:SC112-SP1 @atom:*_bSC112_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC112-SP11 @atom:*_bSC112_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC12-SC13 @atom:*_bSC12_a*_d*_i* @atom:*_bSC13_a*_d*_i* - @bond:SC12-SC14 @atom:*_bSC12_a*_d*_i* @atom:*_bSC14_a*_d*_i* - @bond:SC14-SC31 @atom:*_bSC14_a*_d*_i* @atom:*_bSC31_a*_d*_i* - @bond:SC15-SC16 @atom:*_bSC15_a*_d*_i* @atom:*_bSC16_a*_d*_i* - @bond:SC15-SC3 @atom:*_bSC15_a*_d*_i* @atom:*_bSC3_a*_d*_i* - @bond:SC16-SC17 @atom:*_bSC16_a*_d*_i* @atom:*_bSC17_a*_d*_i* - @bond:SC16-SC18 @atom:*_bSC16_a*_d*_i* @atom:*_bSC18_a*_d*_i* - @bond:SC16-SC19 @atom:*_bSC16_a*_d*_i* @atom:*_bSC19_a*_d*_i* - @bond:SC16-SC32 @atom:*_bSC16_a*_d*_i* @atom:*_bSC32_a*_d*_i* - @bond:SC17-SC18 @atom:*_bSC17_a*_d*_i* @atom:*_bSC18_a*_d*_i* - @bond:SC19-SC32 @atom:*_bSC19_a*_d*_i* @atom:*_bSC32_a*_d*_i* - @bond:SC31-SP1 @atom:*_bSC31_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC33-SP1 @atom:*_bSC33_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC33-SP11 @atom:*_bSC33_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC33-SP12 @atom:*_bSC33_a*_d*_i* @atom:*_bSP12_a*_d*_i* - @bond:SP1-SP11 @atom:*_bSP1_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SP11-SP12 @atom:*_bSP11_a*_d*_i* @atom:*_bSP12_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:C1-C1-C1 cosine/squared 2.987575 180.000000 # C1-C1-C1 - angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 - angle_coeff @angle:C1-C1-Na cosine/squared 2.987575 180.000000 # C1-C1-Na - angle_coeff @angle:C1-C1-Na1 cosine/squared 2.987575 180.000000 # C1-C1-Na1 - angle_coeff @angle:C1-C1-Na2 cosine/squared 2.987575 180.000000 # C1-C1-Na2 - angle_coeff @angle:C1-C1-P5 cosine/squared 2.987575 180.000000 # C1-C1-P5 - angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 - angle_coeff @angle:C1-C3-P1 cosine/squared 5.377635 180.000000 # C1-C3-P1 - angle_coeff @angle:C1-C4-C41 cosine/squared 5.377635 120.000000 # C1-C4-C41 - angle_coeff @angle:C1-C4-C42 cosine/squared 5.377635 120.000000 # C1-C4-C42 - angle_coeff @angle:C1-C41-C4 cosine/squared 1.195030 100.000000 # C1-C41-C4 - angle_coeff @angle:C1-C42-C4 cosine/squared 1.195030 100.000000 # C1-C42-C4 - angle_coeff @angle:C1-Na-Qa cosine/squared 2.987575 180.000000 # C1-Na-Qa - angle_coeff @angle:C1-Na-Qa1 cosine/squared 2.987575 180.000000 # C1-Na-Qa1 - angle_coeff @angle:C1-Na-Qa2 cosine/squared 2.987575 180.000000 # C1-Na-Qa2 - angle_coeff @angle:C1-Na1-Qa cosine/squared 2.987575 180.000000 # C1-Na1-Qa - angle_coeff @angle:C1-Na2-Qa cosine/squared 2.987575 180.000000 # C1-Na2-Qa - angle_coeff @angle:C1-P5-Qa cosine/squared 2.987575 180.000000 # C1-P5-Qa - angle_coeff @angle:C2-C4-C4 cosine/squared 5.377635 120.000000 # C2-C4-C4 - angle_coeff @angle:C4-C4-C4 cosine/squared 1.195030 100.000000 # C4-C4-C4 - angle_coeff @angle:C4-C4-Na cosine/squared 1.195030 100.000000 # C4-C4-Na - angle_coeff @angle:C4-Na-Qa cosine/squared 2.987575 180.000000 # C4-Na-Qa - angle_coeff @angle:C41-C1-Na cosine/squared 2.987575 180.000000 # C41-C1-Na - angle_coeff @angle:C42-C1-Na cosine/squared 2.987575 180.000000 # C42-C1-Na - angle_coeff @angle:Na-Na-Qa cosine/squared 2.987575 120.000000 # Na-Na-Qa - angle_coeff @angle:Na-Na-Qa1 cosine/squared 2.987575 120.000000 # Na-Na-Qa1 - angle_coeff @angle:Na-Na-Qa2 cosine/squared 2.987575 120.000000 # Na-Na-Qa2 - angle_coeff @angle:Na-Na1-Qa cosine/squared 2.987575 120.000000 # Na-Na1-Qa - angle_coeff @angle:Na-Na2-Qa cosine/squared 2.987575 120.000000 # Na-Na2-Qa - angle_coeff @angle:P1-P5-Qa cosine/squared 2.987575 120.000000 # P1-P5-Qa - angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 - angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 - angle_coeff @angle:C1-Na-SC19 cosine/squared 2.987575 180.000000 # C1-Na-SC19 - angle_coeff @angle:C1-SC12-SC11 cosine/squared 2.987575 180.000000 # C1-SC12-SC11 - angle_coeff @angle:C1-SC17-SC16 cosine/squared 2.987575 180.000000 # C1-SC17-SC16 - angle_coeff @angle:C3-C1-Na cosine/squared 2.987575 180.000000 # C3-C1-Na - angle_coeff @angle:Qa-SC111-SP11 cosine/squared 2.987575 180.000000 # Qa-SC111-SP11 - } - - write_once("Data Angles By Type") { - @angle:C1-C1-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* - @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* - @angle:C1-C1-Na @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:C1-C1-Na1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* - @angle:C1-C1-Na2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* - @angle:C1-C1-P5 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* - @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* - @angle:C1-C3-P1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aP1_d*_i* - @angle:C1-C4-C41 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC41_d*_i* - @angle:C1-C4-C42 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC42_d*_i* - @angle:C1-C41-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC41_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C1-C42-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC42_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C1-Na-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-Na-Qa1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* - @angle:C1-Na-Qa2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* - @angle:C1-Na1-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-Na2-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-P5-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C2-C4-C4 @atom:*_b*_aC2_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C4-C4-C4 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C4-C4-Na @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* - @angle:C4-Na-Qa @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C41-C1-Na @atom:*_b*_aC41_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:C42-C1-Na @atom:*_b*_aC42_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:Na-Na-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* - @angle:Na-Na-Qa1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* - @angle:Na-Na-Qa2 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* - @angle:Na-Na1-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* - @angle:Na-Na2-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* - @angle:P1-P5-Qa @atom:*_b*_aP1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* - @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* - @angle:C1-Na-SC19 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aSC19_d*_i* - @angle:C1-SC12-SC11 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC12_d*_i* @atom:*_b*_aSC11_d*_i* - @angle:C1-SC17-SC16 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC17_d*_i* @atom:*_b*_aSC16_d*_i* - @angle:C3-C1-Na @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:Qa-SC111-SP11 @atom:*_b*_aQa_d*_i* @atom:*_b*_aSC111_d*_i* @atom:*_b*_aSP11_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid cosine/squared - pair_style hybrid lj/gromacs/coul/gromacs 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init - -} # MARTINI - diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt deleted file mode 100644 index 2e20697a43..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt +++ /dev/null @@ -1,42 +0,0 @@ -The files in this directory are used to create the "martini.lt" file -(containing MARTINI force field parameters for moltemplate). -These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. -The original MARTINI files are distributed at http://cgmartini.nl - -Conversion from EMC (.PRM) format to moltemplate (.LT) format was -done using the "emcprm2lt.py" script written by David Stelter. -Here is an example how to use the emcprm2lt.py script: - -emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini - -This will generate a file named "martini.lt" which (in this example) -only includes the force field parameters for lipids and cholestrol. -Later you can define new molecules in moltemplate using: - -import "martini.lt" -NewMolecule inherits MARTINI { - write("Data Atoms") {...atom coordinates and types go here...} - write("Data Bond List") {...list of bonds goes here...} -} - -See "DOPC.lt" in /examples/coarse_grained/MARTINI_examples/ for more details. - -(Note: The rigid bond constraints used for cholesterol in the original MARTINI - model for cholesterol have been replaced by stiff but flexible bonds. - There is a trade-off between increasing the stiffness of the bonds - and using larger time steps. To alter the stiffness of the bonds - edit the "ITEM BOND" section of the "cholesterol.prm", edit the "k" - parameters (3rd column, for the "S..." entries, and run "emcprm2lt.py" again.) - ----- Credits: ---- -emcprm2lt.py was written by David Stelter -EMC was written by Pieter J. in 't Veld -MARTINI was created by S.J. Marrink and coworkers (http://cgmartini.nl) - ----- additional citation request ---- - -Since we borrowed force field parameters from files distributed with EMC, -if you use files generated by "emcprm2lt.py", please also cite the EMC paper: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 - - diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm deleted file mode 100644 index 844fafe100..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm +++ /dev/null @@ -1,164 +0,0 @@ -# -# Martini interaction parameters using martini.30634.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -P51 72 P5 2 0 polar -P52 72 P5 2 0 polar -P53 72 P5 2 0 polar -P54 72 P5 2 0 polar -P55 72 P5 2 0 polar -P56 72 P5 2 0 polar -P57 72 P5 2 0 polar -P58 72 P5 2 0 polar -P59 72 P5 2 0 polar - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -P51 P5 P51 P51 P51 P51 -P52 P5 P52 P52 P52 P52 -P53 P5 P53 P53 P53 P53 -P54 P5 P54 P54 P54 P54 -P55 P5 P55 P55 P55 P55 -P56 P5 P56 P56 P56 P56 -P57 P5 P57 P57 P57 P57 -P58 P5 P58 P58 P58 P58 -P59 P5 P59 P59 P59 P59 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -AC1 P5 7500 0.33 -AC1 P51 20000 0.31 -AC2 P5 20000 0.265 -AC2 P53 7500 0.3 -C3 P1 5000 0.28 -C3 P5 5000 0.33 -C3 Qd 5000 0.28 -C5 P5 7500 0.31 -C5 P52 2500 0.4 -N0 P4 5000 0.34 -N0 P5 5000 0.33 -N0 Qd 5000 0.34 -P1 P5 5000 0.4 -P1 P55 20000 0.26 -P1 P56 7500 0.25 -P3 P5 7500 0.32 -P4 P5 5000 0.4 -P5 P5 5000 0.32 -P5 Qa 7500 0.32 -P5 SC4 7500 0.32 -P54 Qa 5000 0.4 -P57 SC4 7500 0.31 -P58 SC4 5000 0.32 -P59 SC4 5000 0.3 -SC4 SC4 20000 0.27 -SC4 SP1 20000 0.27 -SP1 SP1 20000 0.27 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -P1 C3 P5 25 180 -P4 N0 P5 25 180 -P5 C3 Qd 25 180 -P5 N0 Qd 25 180 -P5 SC4 SP1 50 150 -P57 SC4 SC4 50 150 -P58 SC4 SC4 50 150 -P58 SC4 SP1 50 150 -P59 SC4 SC4 50 90 -P59 SC4 SP1 50 210 - -ITEM END - -# Improper parameters - -ITEM IMPROPER - -# type1 type2 type3 type4 k psi0 - -P5 SC4 SP1 SP1 50 0 -P57 SC4 SC4 SC4 50 0 -P58 SC4 SC4 SP1 50 0 -P59 SC4 SC4 SP1 50 0 -SC4 SC4 SC4 SP1 200 0 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -ALA [P4] -ARG [P5][N0][Qd+1] -ARG0 [P5][N0][P4] -ASN [P5][P5] -ASP [P5][Qa-1] -ASP0 [P5][P3] -CYS [P5][C5] -GLN [P5][P4] -GLU [P54][Qa-1] -GLU0 [P5][P1] -GLY [P5] -HIS [P5][SC4]1[SP1][SP1]1 -ILE [P51][AC1] -LEU [P5][AC1] -LYS [P5][C3][Qd+1] -LYS0 [P5][C3][P1] -MET [P52][C5] -PHE [P57][SC4]1[SC4][SC4]1 -PRO [P53][AC2] -SER [P56][P1] -THR [P55][P1] -TRP [P59][SC4]1[SP1]2[SC4]1[SC4]2 -TYR [P58][SC4]1[SC4][SP1]1 -VAL [P5][AC2] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm deleted file mode 100644 index f9b4f7b8d0..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm +++ /dev/null @@ -1,198 +0,0 @@ -# -# Martini interaction parameters using martini.30636.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -SC11 54 SC1 2 0 ring apolar -SC110 54 SC1 2 0 ring apolar -SC111 54 SC1 2 0 ring apolar -SC112 54 SC1 2 0 ring apolar -SC12 54 SC1 2 0 ring apolar -SC13 54 SC1 2 0 ring apolar -SC14 54 SC1 2 0 ring apolar -SC15 54 SC1 2 0 ring apolar -SC16 54 SC1 2 0 ring apolar -SC17 54 SC1 2 0 ring apolar -SC18 54 SC1 2 0 ring apolar -SC19 54 SC1 2 0 ring apolar -SC31 54 SC3 2 0 ring apolar -SC32 54 SC3 2 0 ring apolar -SC33 54 SC3 2 0 ring apolar -SP11 54 SP1 2 0 ring polar -SP12 54 SP1 2 0 ring polar - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -SC11 SC1 SC11 SC11 SC11 SC11 -SC110 SC1 SC110 SC110 SC110 SC110 -SC111 SC1 SC111 SC111 SC111 SC111 -SC112 SC1 SC112 SC112 SC112 SC112 -SC12 SC1 SC12 SC12 SC12 SC12 -SC13 SC1 SC13 SC13 SC13 SC13 -SC14 SC1 SC14 SC14 SC14 SC14 -SC15 SC1 SC15 SC15 SC15 SC15 -SC16 SC1 SC16 SC16 SC16 SC16 -SC17 SC1 SC17 SC17 SC17 SC17 -SC18 SC1 SC18 SC18 SC18 SC18 -SC19 SC1 SC19 SC19 SC19 SC19 -SC31 SC3 SC31 SC31 SC31 SC31 -SC32 SC3 SC32 SC32 SC32 SC32 -SC33 SC3 SC33 SC33 SC33 SC33 -SP11 SP1 SP11 SP11 SP11 SP11 -SP12 SP1 SP12 SP12 SP12 SP12 - -ITEM END - -# Bond parameters -# To change the bond stiffness, edit the "k" parameter - -ITEM BOND - -# type1 type2 k l0 - -C1 C1 1250 0.47 -C1 C3 1250 0.47 -C1 Na 1250 0.47 -C1 SC12 1250 0.425 -C1 SC17 1250 0.425 -Na SC1 1250 0.47 -Qa SC111 1250 0.425 -SC1 SC11 20000 0.341 -SC1 SC13 20000 0.203 -SC1 SC15 20000 0.242 -SC1 SC16 20000 0.294 -SC1 SC17 20000 0.406 -SC1 SC18 20000 0.203 -SC1 SC3 20000 0.26 -SC1 SC32 20000 0.346 -SC1 SP1 20000 0.242 -SC11 SC12 20000 0.544 -SC11 SC13 20000 0.213 -SC11 SC14 20000 0.294 -SC11 SC31 20000 0.272 -SC11 SP1 20000 0.604 -SC110 SC3 20000 0.26 -SC110 SP1 20000 0.242 -SC110 SP11 20000 0.341 -SC111 SC112 20000 0.368 -SC111 SP11 20000 0.544 -SC111 SP12 20000 0.406 -SC112 SP1 20000 0.203 -SC112 SP11 20000 0.213 -SC12 SC13 20000 0.368 -SC12 SC14 20000 0.406 -SC14 SC31 20000 0.346 -SC15 SC16 20000 0.341 -SC15 SC3 20000 0.26 -SC16 SC17 20000 0.544 -SC16 SC18 20000 0.213 -SC16 SC19 20000 0.604 -SC16 SC32 20000 0.272 -SC17 SC18 20000 0.368 -SC19 SC32 20000 0.493 -SC31 SP1 20000 0.493 -SC33 SP1 20000 0.493 -SC33 SP11 20000 0.272 -SC33 SP12 20000 0.346 -SP1 SP11 20000 0.604 -SP11 SP12 20000 0.294 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -C1 C1 C3 25 180 -C1 C3 C1 45 120 -C1 Na SC19 25 180 -C1 SC12 SC11 25 180 -C1 SC17 SC16 25 180 -C3 C1 Na 25 180 -Qa SC111 SP11 25 180 - -ITEM END - -# Improper parameters - -ITEM IMPROPER - -# type1 type2 type3 type4 k psi0 - -SC1 SC11 SC31 SP1 300 45 -SC1 SC11 SP1 SC31 300 -45 -SC11 SC12 SC14 SC31 100 0 -SC110 SC33 SP1 SP11 300 45 -SC110 SC33 SP11 SP1 300 -45 -SC112 SC111 SP11 SP12 300 -45 -SC112 SC111 SP12 SP11 300 45 -SC13 SC11 SC12 SC14 300 45 -SC13 SC11 SC14 SC12 300 -45 -SC15 SC16 SC19 SC32 300 -45 -SC15 SC16 SC32 SC19 300 45 -SC16 SC1 SC32 SC17 100 0 -SC18 SC1 SC16 SC17 300 45 -SC18 SC1 SC17 SC16 300 -45 -SC19 SC1 SC16 SC32 100 0 -SC19 SC1 SC17 SC32 100 0 -SC19 SC1 SC32 SC16 100 0 -SC31 SC11 SC14 SC12 100 0 -SC32 SC1 SC17 SC16 100 0 -SC33 SC111 SP11 SP12 100 0 -SP1 SC11 SC14 SC31 100 0 -SP1 SC11 SC31 SC14 100 0 -SP1 SC111 SC33 SP12 100 0 -SP1 SC12 SC31 SC14 100 0 -SP1 SC33 SP11 SP12 100 0 -SP1 SC33 SP12 SP11 100 0 -SP11 SC111 SP12 SC33 100 0 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -CHOA [SP1]1[SC110]3[SC33]2[SP11]1[SC112]6[SP12]4[SC111]5[Qa-1] -CHOL [SP1]1[SC1]3[SC31]2[SC11]1[SC13]6[SC14]4[SC12]5[C1] -CO [SC19]1([SC15]3[SC32]2[SC16]1[SC18]6[SC1]4[SC17]5[C1])[Na][C1][C3][C1][C1] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm deleted file mode 100644 index 1139c421da..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm +++ /dev/null @@ -1,160 +0,0 @@ -# -# Martini interaction parameters using martini.30640.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -C41 72 C4 2 0 apolar -C42 72 C4 2 0 apolar -Na1 72 Na 2 0 intermediate -Na2 72 Na 2 0 intermediate -Qa1 72 Qa 2 0 charged -Qa2 72 Qa 2 0 charged - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -C41 C4 C4 C41 C41 C41 -C42 C4 C4 C42 C42 C42 -Na1 Na Na1 Na1 Na1 Na1 -Na2 Na Na2 Na2 Na2 Na2 -Qa1 Qa Qa1 Qa1 Qa1 Qa1 -Qa2 Qa Qa2 Qa2 Qa2 Qa2 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -C1 C1 1250 0.47 -C1 C3 1250 0.47 -C1 C4 1250 0.47 -C1 Na 1250 0.47 -C1 Na1 1250 0.47 -C1 Na2 1250 0.47 -C1 P5 1250 0.47 -C2 C4 1250 0.47 -C3 P1 1250 0.47 -C4 C4 1250 0.47 -C4 Na 1250 0.47 -Na Na 1250 0.37 -Na Na1 1250 0.37 -Na Na2 1250 0.37 -Na Qa 1250 0.47 -Na Qa1 1250 0.37 -Na Qa2 1250 0.37 -Na1 Qa 1250 0.37 -Na2 Qa 1250 0.37 -P1 P5 1250 0.37 -P4 Qa 1250 0.37 -P5 Qa 1250 0.47 -P5 Qa1 1250 0.37 -P5 Qa2 1250 0.37 -Q0 Qa 1250 0.47 -Qa Qd 1250 0.47 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -C1 C1 C1 25 180 -C1 C1 C3 25 180 -C1 C1 Na 25 180 -C1 C1 Na1 25 180 -C1 C1 Na2 25 180 -C1 C1 P5 25 180 -C1 C3 C1 45 120 -C1 C3 P1 45 180 -C1 C4 C41 45 120 -C1 C4 C42 45 120 -C1 C41 C4 10 100 -C1 C42 C4 10 100 -C1 Na Qa 25 180 -C1 Na Qa1 25 180 -C1 Na Qa2 25 180 -C1 Na1 Qa 25 180 -C1 Na2 Qa 25 180 -C1 P5 Qa 25 180 -C2 C4 C4 45 120 -C4 C4 C4 10 100 -C4 C4 Na 10 100 -C4 Na Qa 25 180 -C41 C1 Na 25 180 -C42 C1 Na 25 180 -Na Na Qa 25 120 -Na Na Qa1 25 120 -Na Na Qa2 25 120 -Na Na1 Qa 25 120 -Na Na2 Qa 25 120 -P1 P5 Qa 25 120 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -BOLA [Q0+1][Qa-1][Na][Na][C1][C1][C1][C1][C1][C1][C1][C1][Na][Na]([Qa-1][Q0+1])[C1][C1][C1][C1][C1][C1][C1][C1] -BOLB [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1][C1][C1][C1][C1][Na]([Qa-1][Q0+1])[Na][C1][C1][C1][C1] -DAPC [Q0+1][Qa-1][Na]([Na][C4][C4][C4][C4][C2])[C4][C4][C4][C4][C2] -DHPC [Q0+1][Qa-1][Na]([Na][C1][C1])[C1][C1] -DHPE [Qd+1][Qa-1][Na]([Na][C1][C1])[C1][C1] -DLPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] -DLPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] -DOPC [Q0+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DOPE [Qd+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DOPG [P4][Qa-1][Na1]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DOPS [P5][Qa1-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DPPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] -DPPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] -DSPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] -DSPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] -DUPC [Q0+1][Qa-1][Na]([Na][C1][C42][C4][C1])[C1][C41][C4][C1] -POPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -POPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -POPG [P4][Qa-1][Na2]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -POPS [P5][Qa2-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -PPCS [Q0+1][Qa-1][P5]([P1][C3][C1][C1][C1])[C1][C1][C1][C1] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm deleted file mode 100644 index dc2c186764..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm +++ /dev/null @@ -1,852 +0,0 @@ -# -# Martini interaction parameters using martini.30642.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION V2.0 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE IGNORE -TORSION IGNORE -IMPROP IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -BP4 72.0 BP4 2 0.000 big particle -C1 72.0 C1 2 0.000 apolar -C2 72.0 C2 2 0.000 apolar -C3 72.0 C3 2 0.000 apolar -C4 72.0 C4 2 0.000 apolar -C5 72.0 C5 2 0.000 apolar -N0 72.0 N0 2 0.000 intermediate -Na 72.0 Na 2 0.000 intermediate -Nd 72.0 Nd 2 0.000 intermediate -Nda 72.0 Nda 2 0.000 intermediate -P1 72.0 P1 2 0.000 polar -P2 72.0 P2 2 0.000 polar -P3 72.0 P3 2 0.000 polar -P4 72.0 P4 2 0.000 polar -P5 72.0 P5 2 0.000 polar -Q0 72.0 Q0 2 0.000 charged -Qa 72.0 Qa 2 0.000 charged -Qd 72.0 Qd 2 0.000 charged -Qda 72.0 Qda 2 0.000 charged -SC1 54.0 SC1 2 0.000 ring apolar -SC2 54.0 SC2 2 0.000 ring apolar -SC3 54.0 SC3 2 0.000 ring apolar -SC4 54.0 SC4 2 0.000 ring apolar -SC5 54.0 SC5 2 0.000 ring apolar -SN0 54.0 SN0 2 0.000 ring intermediate -SNa 54.0 SNa 2 0.000 ring intermediate -SNd 54.0 SNd 2 0.000 ring intermediate -SNda 54.0 SNda 2 0.000 ring intermediate -SP1 54.0 SP1 2 0.000 ring polar -SP2 54.0 SP2 2 0.000 ring polar -SP3 54.0 SP3 2 0.000 ring polar -SP4 54.0 SP4 2 0.000 ring polar -SP5 54.0 SP5 2 0.000 ring polar -SQ0 54.0 SQ0 2 0.000 ring charged -SQa 54.0 SQa 2 0.000 ring charged -SQd 54.0 SQd 2 0.000 ring charged -SQda 54.0 SQda 2 0.000 ring charged - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -BP4 BP4 BP4 BP4 BP4 BP4 -C1 C1 C1 C1 C1 C1 -C2 C2 C2 C2 C2 C2 -C3 C3 C3 C3 C3 C3 -C4 C4 C4 C4 C4 C4 -C5 C5 C5 C5 C5 C5 -N0 N0 N0 N0 N0 N0 -Na Na Na Na Na Na -Nd Nd Nd Nd Nd Nd -Nda Nda Nda Nda Nda Nda -P1 P1 P1 P1 P1 P1 -P2 P2 P2 P2 P2 P2 -P3 P3 P3 P3 P3 P3 -P4 P4 P4 P4 P4 P4 -P5 P5 P5 P5 P5 P5 -Q0 Q0 Q0 Q0 Q0 Q0 -Qa Qa Qa Qa Qa Qa -Qd Qd Qd Qd Qd Qd -Qda Qda Qda Qda Qda Qda -SC1 SC1 SC1 SC1 SC1 SC1 -SC2 SC2 SC2 SC2 SC2 SC2 -SC3 SC3 SC3 SC3 SC3 SC3 -SC4 SC4 SC4 SC4 SC4 SC4 -SC5 SC5 SC5 SC5 SC5 SC5 -SN0 SN0 SN0 SN0 SN0 SN0 -SNa SNa SNa SNa SNa SNa -SNd SNd SNd SNd SNd SNd -SNda SNda SNda SNda SNda SNda -SP1 SP1 SP1 SP1 SP1 SP1 -SP2 SP2 SP2 SP2 SP2 SP2 -SP3 SP3 SP3 SP3 SP3 SP3 -SP4 SP4 SP4 SP4 SP4 SP4 -SP5 SP5 SP5 SP5 SP5 SP5 -SQ0 SQ0 SQ0 SQ0 SQ0 SQ0 -SQa SQa SQa SQa SQa SQa -SQd SQd SQd SQd SQd SQd -SQda SQda SQda SQda SQda SQda - -ITEM END - -# Nonbonded parameters - -ITEM NONBOND - -# type1 type2 sigma epsilon - -BP4 BP4 0.47 5 -BP4 C1 0.47 2 -BP4 C2 0.47 2.3 -BP4 C3 0.47 2.7 -BP4 C4 0.47 2.7 -BP4 C5 0.47 3.1 -BP4 N0 0.47 3.5 -BP4 Na 0.47 4 -BP4 Nd 0.47 4 -BP4 Nda 0.47 4 -BP4 P1 0.47 4.5 -BP4 P2 0.47 4.5 -BP4 P3 0.47 5 -BP4 P4 0.57 5.6 -BP4 P5 0.47 5.6 -BP4 Q0 0.47 5.6 -BP4 Qa 0.47 5.6 -BP4 Qd 0.47 5.6 -BP4 Qda 0.47 5.6 -BP4 SC1 0.47 2 -BP4 SC2 0.47 2.3 -BP4 SC3 0.47 2.7 -BP4 SC4 0.47 2.7 -BP4 SC5 0.47 3.1 -BP4 SN0 0.47 3.5 -BP4 SNa 0.47 4 -BP4 SNd 0.47 4 -BP4 SNda 0.47 4 -BP4 SP1 0.47 4.5 -BP4 SP2 0.47 4.5 -BP4 SP3 0.47 5 -BP4 SP4 0.47 5 -BP4 SP5 0.47 5.6 -BP4 SQ0 0.47 5.6 -BP4 SQa 0.47 5.6 -BP4 SQd 0.47 5.6 -BP4 SQda 0.47 5.6 -C1 C1 0.47 3.5 -C1 C2 0.47 3.5 -C1 C3 0.47 3.5 -C1 C4 0.47 3.1 -C1 C5 0.47 3.1 -C1 N0 0.47 2.7 -C1 Na 0.47 2.7 -C1 Nd 0.47 2.7 -C1 Nda 0.47 2.7 -C1 P1 0.47 2.7 -C1 P2 0.47 2.3 -C1 P3 0.47 2.3 -C1 P4 0.47 2 -C1 P5 0.47 2 -C1 Q0 0.62 2 -C1 Qa 0.62 2 -C1 Qd 0.62 2 -C1 Qda 0.62 2 -C1 SC1 0.47 3.5 -C1 SC2 0.47 3.5 -C1 SC3 0.47 3.5 -C1 SC4 0.47 3.1 -C1 SC5 0.47 3.1 -C1 SN0 0.47 2.7 -C1 SNa 0.47 2.7 -C1 SNd 0.47 2.7 -C1 SNda 0.47 2.7 -C1 SP1 0.47 2.7 -C1 SP2 0.47 2.3 -C1 SP3 0.47 2.3 -C1 SP4 0.47 2 -C1 SP5 0.47 2 -C1 SQ0 0.62 2 -C1 SQa 0.62 2 -C1 SQd 0.62 2 -C1 SQda 0.62 2 -C2 C2 0.47 3.5 -C2 C3 0.47 3.5 -C2 C4 0.47 3.1 -C2 C5 0.47 3.1 -C2 N0 0.47 3.1 -C2 Na 0.47 2.7 -C2 Nd 0.47 2.7 -C2 Nda 0.47 2.7 -C2 P1 0.47 3.1 -C2 P2 0.47 2.7 -C2 P3 0.47 2.7 -C2 P4 0.47 2.3 -C2 P5 0.47 2.3 -C2 Q0 0.62 2 -C2 Qa 0.62 2 -C2 Qd 0.62 2 -C2 Qda 0.62 2 -C2 SC1 0.47 3.5 -C2 SC2 0.47 3.5 -C2 SC3 0.47 3.5 -C2 SC4 0.47 3.1 -C2 SC5 0.47 3.1 -C2 SN0 0.47 3.1 -C2 SNa 0.47 2.7 -C2 SNd 0.47 2.7 -C2 SNda 0.47 2.7 -C2 SP1 0.47 3.1 -C2 SP2 0.47 2.7 -C2 SP3 0.47 2.7 -C2 SP4 0.47 2.3 -C2 SP5 0.47 2.3 -C2 SQ0 0.62 2 -C2 SQa 0.62 2 -C2 SQd 0.62 2 -C2 SQda 0.62 2 -C3 C3 0.47 3.5 -C3 C4 0.47 3.5 -C3 C5 0.47 3.5 -C3 N0 0.47 3.5 -C3 Na 0.47 2.7 -C3 Nd 0.47 2.7 -C3 Nda 0.47 2.7 -C3 P1 0.47 3.5 -C3 P2 0.47 3.1 -C3 P3 0.47 3.1 -C3 P4 0.47 2.7 -C3 P5 0.47 2.7 -C3 Q0 0.47 2.3 -C3 Qa 0.47 2.3 -C3 Qd 0.47 2.3 -C3 Qda 0.47 2.3 -C3 SC1 0.47 3.5 -C3 SC2 0.47 3.5 -C3 SC3 0.47 3.5 -C3 SC4 0.47 3.5 -C3 SC5 0.47 3.5 -C3 SN0 0.47 3.5 -C3 SNa 0.47 2.7 -C3 SNd 0.47 2.7 -C3 SNda 0.47 2.7 -C3 SP1 0.47 3.5 -C3 SP2 0.47 3.1 -C3 SP3 0.47 3.1 -C3 SP4 0.47 2.7 -C3 SP5 0.47 2.7 -C3 SQ0 0.47 2.3 -C3 SQa 0.47 2.3 -C3 SQd 0.47 2.3 -C3 SQda 0.47 2.3 -C4 C4 0.47 3.5 -C4 C5 0.47 3.5 -C4 N0 0.47 3.5 -C4 Na 0.47 3.1 -C4 Nd 0.47 3.1 -C4 Nda 0.47 3.1 -C4 P1 0.47 3.5 -C4 P2 0.47 3.5 -C4 P3 0.47 3.1 -C4 P4 0.47 2.7 -C4 P5 0.47 2.7 -C4 Q0 0.47 2.7 -C4 Qa 0.47 2.7 -C4 Qd 0.47 2.7 -C4 Qda 0.47 2.7 -C4 SC1 0.47 3.1 -C4 SC2 0.47 3.1 -C4 SC3 0.47 3.5 -C4 SC4 0.47 3.5 -C4 SC5 0.47 3.5 -C4 SN0 0.47 3.5 -C4 SNa 0.47 3.1 -C4 SNd 0.47 3.1 -C4 SNda 0.47 3.1 -C4 SP1 0.47 3.5 -C4 SP2 0.47 3.5 -C4 SP3 0.47 3.1 -C4 SP4 0.47 2.7 -C4 SP5 0.47 2.7 -C4 SQ0 0.47 2.7 -C4 SQa 0.47 2.7 -C4 SQd 0.47 2.7 -C4 SQda 0.47 2.7 -C5 C5 0.47 3.5 -C5 N0 0.47 3.5 -C5 Na 0.47 3.5 -C5 Nd 0.47 3.5 -C5 Nda 0.47 3.5 -C5 P1 0.47 3.5 -C5 P2 0.47 3.5 -C5 P3 0.47 3.5 -C5 P4 0.47 3.1 -C5 P5 0.47 3.1 -C5 Q0 0.47 3.1 -C5 Qa 0.47 3.1 -C5 Qd 0.47 3.1 -C5 Qda 0.47 3.1 -C5 SC1 0.47 3.1 -C5 SC2 0.47 3.1 -C5 SC3 0.47 3.5 -C5 SC4 0.47 3.5 -C5 SC5 0.47 3.5 -C5 SN0 0.47 3.5 -C5 SNa 0.47 3.5 -C5 SNd 0.47 3.5 -C5 SNda 0.47 3.5 -C5 SP1 0.47 3.5 -C5 SP2 0.47 3.5 -C5 SP3 0.47 3.5 -C5 SP4 0.47 3.1 -C5 SP5 0.47 3.1 -C5 SQ0 0.47 3.1 -C5 SQa 0.47 3.1 -C5 SQd 0.47 3.1 -C5 SQda 0.47 3.1 -N0 N0 0.47 3.5 -N0 Na 0.47 3.5 -N0 Nd 0.47 3.5 -N0 Nda 0.47 3.5 -N0 P1 0.47 4 -N0 P2 0.47 4 -N0 P3 0.47 3.5 -N0 P4 0.47 3.5 -N0 P5 0.47 3.5 -N0 Q0 0.47 3.5 -N0 Qa 0.47 3.5 -N0 Qd 0.47 3.5 -N0 Qda 0.47 3.5 -N0 SC1 0.47 2.7 -N0 SC2 0.47 3.1 -N0 SC3 0.47 3.5 -N0 SC4 0.47 3.5 -N0 SC5 0.47 3.5 -N0 SN0 0.47 3.5 -N0 SNa 0.47 3.5 -N0 SNd 0.47 3.5 -N0 SNda 0.47 3.5 -N0 SP1 0.47 4 -N0 SP2 0.47 4 -N0 SP3 0.47 3.5 -N0 SP4 0.47 3.5 -N0 SP5 0.47 3.5 -N0 SQ0 0.47 3.5 -N0 SQa 0.47 3.5 -N0 SQd 0.47 3.5 -N0 SQda 0.47 3.5 -Na Na 0.47 4 -Na Nd 0.47 4.5 -Na Nda 0.47 4.5 -Na P1 0.47 4.5 -Na P2 0.47 4.5 -Na P3 0.47 4.5 -Na P4 0.47 4 -Na P5 0.47 5 -Na Q0 0.47 4 -Na Qa 0.47 4 -Na Qd 0.47 5 -Na Qda 0.47 5 -Na SC1 0.47 2.7 -Na SC2 0.47 2.7 -Na SC3 0.47 2.7 -Na SC4 0.47 3.1 -Na SC5 0.47 3.5 -Na SN0 0.47 3.5 -Na SNa 0.47 4 -Na SNd 0.47 4.5 -Na SNda 0.47 4.5 -Na SP1 0.47 4.5 -Na SP2 0.47 4.5 -Na SP3 0.47 4.5 -Na SP4 0.47 4 -Na SP5 0.47 5 -Na SQ0 0.47 4 -Na SQa 0.47 4 -Na SQd 0.47 5 -Na SQda 0.47 5 -Nd Nd 0.47 4 -Nd Nda 0.47 4.5 -Nd P1 0.47 4.5 -Nd P2 0.47 4.5 -Nd P3 0.47 4.5 -Nd P4 0.47 4 -Nd P5 0.47 5 -Nd Q0 0.47 4 -Nd Qa 0.47 5 -Nd Qd 0.47 4 -Nd Qda 0.47 5 -Nd SC1 0.47 2.7 -Nd SC2 0.47 2.7 -Nd SC3 0.47 2.7 -Nd SC4 0.47 3.1 -Nd SC5 0.47 3.5 -Nd SN0 0.47 3.5 -Nd SNa 0.47 4.5 -Nd SNd 0.47 4 -Nd SNda 0.47 4.5 -Nd SP1 0.47 4.5 -Nd SP2 0.47 4.5 -Nd SP3 0.47 4.5 -Nd SP4 0.47 4 -Nd SP5 0.47 5 -Nd SQ0 0.47 4 -Nd SQa 0.47 5 -Nd SQd 0.47 4 -Nd SQda 0.47 5 -Nda Nda 0.47 4.5 -Nda P1 0.47 4.5 -Nda P2 0.47 4.5 -Nda P3 0.47 4.5 -Nda P4 0.47 4 -Nda P5 0.47 5 -Nda Q0 0.47 4 -Nda Qa 0.47 5 -Nda Qd 0.47 5 -Nda Qda 0.47 5 -Nda SC1 0.47 2.7 -Nda SC2 0.47 2.7 -Nda SC3 0.47 2.7 -Nda SC4 0.47 3.1 -Nda SC5 0.47 3.5 -Nda SN0 0.47 3.5 -Nda SNa 0.47 4.5 -Nda SNd 0.47 4.5 -Nda SNda 0.47 4.5 -Nda SP1 0.47 4.5 -Nda SP2 0.47 4.5 -Nda SP3 0.47 4.5 -Nda SP4 0.47 4 -Nda SP5 0.47 5 -Nda SQ0 0.47 4 -Nda SQa 0.47 5 -Nda SQd 0.47 5 -Nda SQda 0.47 5 -P1 P1 0.47 4.5 -P1 P2 0.47 4.5 -P1 P3 0.47 4.5 -P1 P4 0.47 4.5 -P1 P5 0.47 5.6 -P1 Q0 0.47 4 -P1 Qa 0.47 5 -P1 Qd 0.47 5 -P1 Qda 0.47 5 -P1 SC1 0.47 2.7 -P1 SC2 0.47 3.1 -P1 SC3 0.47 3.5 -P1 SC4 0.47 3.5 -P1 SC5 0.47 3.5 -P1 SN0 0.47 4 -P1 SNa 0.47 4.5 -P1 SNd 0.47 4.5 -P1 SNda 0.47 4.5 -P1 SP1 0.47 4.5 -P1 SP2 0.47 4.5 -P1 SP3 0.47 4.5 -P1 SP4 0.47 4.5 -P1 SP5 0.47 5.6 -P1 SQ0 0.47 4 -P1 SQa 0.47 5 -P1 SQd 0.47 5 -P1 SQda 0.47 5 -P2 P2 0.47 4.5 -P2 P3 0.47 4.5 -P2 P4 0.47 4.5 -P2 P5 0.47 5.6 -P2 Q0 0.47 4.5 -P2 Qa 0.47 5 -P2 Qd 0.47 5 -P2 Qda 0.47 5 -P2 SC1 0.47 2.3 -P2 SC2 0.47 2.7 -P2 SC3 0.47 3.1 -P2 SC4 0.47 3.5 -P2 SC5 0.47 3.5 -P2 SN0 0.47 4 -P2 SNa 0.47 4.5 -P2 SNd 0.47 4.5 -P2 SNda 0.47 4.5 -P2 SP1 0.47 4.5 -P2 SP2 0.47 4.5 -P2 SP3 0.47 4.5 -P2 SP4 0.47 4.5 -P2 SP5 0.47 5.6 -P2 SQ0 0.47 4.5 -P2 SQa 0.47 5 -P2 SQd 0.47 5 -P2 SQda 0.47 5 -P3 P3 0.47 5 -P3 P4 0.47 5 -P3 P5 0.47 5.6 -P3 Q0 0.47 5 -P3 Qa 0.47 5.6 -P3 Qd 0.47 5.6 -P3 Qda 0.47 5.6 -P3 SC1 0.47 2.3 -P3 SC2 0.47 2.7 -P3 SC3 0.47 3.1 -P3 SC4 0.47 3.1 -P3 SC5 0.47 3.5 -P3 SN0 0.47 3.5 -P3 SNa 0.47 4.5 -P3 SNd 0.47 4.5 -P3 SNda 0.47 4.5 -P3 SP1 0.47 4.5 -P3 SP2 0.47 4.5 -P3 SP3 0.47 5 -P3 SP4 0.47 5 -P3 SP5 0.47 5.6 -P3 SQ0 0.47 5 -P3 SQa 0.47 5.6 -P3 SQd 0.47 5.6 -P3 SQda 0.47 5.6 -P4 P4 0.47 5 -P4 P5 0.47 5.6 -P4 Q0 0.47 5.6 -P4 Qa 0.47 5.6 -P4 Qd 0.47 5.6 -P4 Qda 0.47 5.6 -P4 SC1 0.47 2 -P4 SC2 0.47 2.3 -P4 SC3 0.47 2.7 -P4 SC4 0.47 2.7 -P4 SC5 0.47 3.1 -P4 SN0 0.47 3.5 -P4 SNa 0.47 4 -P4 SNd 0.47 4 -P4 SNda 0.47 4 -P4 SP1 0.47 4.5 -P4 SP2 0.47 4.5 -P4 SP3 0.47 5 -P4 SP4 0.47 5 -P4 SP5 0.47 5.6 -P4 SQ0 0.47 5.6 -P4 SQa 0.47 5.6 -P4 SQd 0.47 5.6 -P4 SQda 0.47 5.6 -P5 P5 0.47 5.6 -P5 Q0 0.47 5 -P5 Qa 0.47 5.6 -P5 Qd 0.47 5.6 -P5 Qda 0.47 5.6 -P5 SC1 0.47 2 -P5 SC2 0.47 2.3 -P5 SC3 0.47 2.7 -P5 SC4 0.47 2.7 -P5 SC5 0.47 3.1 -P5 SN0 0.47 3.5 -P5 SNa 0.47 5 -P5 SNd 0.47 5 -P5 SNda 0.47 5 -P5 SP1 0.47 5.6 -P5 SP2 0.47 5.6 -P5 SP3 0.47 5.6 -P5 SP4 0.47 5.6 -P5 SP5 0.47 5.6 -P5 SQ0 0.47 5 -P5 SQa 0.47 5.6 -P5 SQd 0.47 5.6 -P5 SQda 0.47 5.6 -Q0 Q0 0.47 3.5 -Q0 Qa 0.47 4.5 -Q0 Qd 0.47 4.5 -Q0 Qda 0.47 4.5 -Q0 SC1 0.62 2 -Q0 SC2 0.62 2 -Q0 SC3 0.47 2.3 -Q0 SC4 0.47 2.7 -Q0 SC5 0.47 3.1 -Q0 SN0 0.47 3.5 -Q0 SNa 0.47 4 -Q0 SNd 0.47 4 -Q0 SNda 0.47 4 -Q0 SP1 0.47 4 -Q0 SP2 0.47 4.5 -Q0 SP3 0.47 5 -Q0 SP4 0.47 5.6 -Q0 SP5 0.47 5 -Q0 SQ0 0.47 3.5 -Q0 SQa 0.47 4.5 -Q0 SQd 0.47 4.5 -Q0 SQda 0.47 4.5 -Qa Qa 0.47 5 -Qa Qd 0.47 5.6 -Qa Qda 0.47 5.6 -Qa SC1 0.62 2 -Qa SC2 0.62 2 -Qa SC3 0.47 2.3 -Qa SC4 0.47 2.7 -Qa SC5 0.47 3.1 -Qa SN0 0.47 3.5 -Qa SNa 0.47 4 -Qa SNd 0.47 5 -Qa SNda 0.47 5 -Qa SP1 0.47 5 -Qa SP2 0.47 5 -Qa SP3 0.47 5.6 -Qa SP4 0.47 5.6 -Qa SP5 0.47 5.6 -Qa SQ0 0.47 4.5 -Qa SQa 0.47 5 -Qa SQd 0.47 5.6 -Qa SQda 0.47 5.6 -Qd Qd 0.47 5 -Qd Qda 0.47 5.6 -Qd SC1 0.62 2 -Qd SC2 0.62 2 -Qd SC3 0.47 2.3 -Qd SC4 0.47 2.7 -Qd SC5 0.47 3.1 -Qd SN0 0.47 3.5 -Qd SNa 0.47 5 -Qd SNd 0.47 4 -Qd SNda 0.47 5 -Qd SP1 0.47 5 -Qd SP2 0.47 5 -Qd SP3 0.47 5.6 -Qd SP4 0.47 5.6 -Qd SP5 0.47 5.6 -Qd SQ0 0.47 4.5 -Qd SQa 0.47 5.6 -Qd SQd 0.47 5 -Qd SQda 0.47 5.6 -Qda Qda 0.47 5.6 -Qda SC1 0.62 2 -Qda SC2 0.62 2 -Qda SC3 0.47 2.3 -Qda SC4 0.47 2.7 -Qda SC5 0.47 3.1 -Qda SN0 0.47 3.5 -Qda SNa 0.47 5 -Qda SNd 0.47 5 -Qda SNda 0.47 5 -Qda SP1 0.47 5 -Qda SP2 0.47 5 -Qda SP3 0.47 5.6 -Qda SP4 0.47 5.6 -Qda SP5 0.47 5.6 -Qda SQ0 0.47 4.5 -Qda SQa 0.47 5.6 -Qda SQd 0.47 5.6 -Qda SQda 0.47 5.6 -SC1 SC1 0.43 2.625 -SC1 SC2 0.43 2.625 -SC1 SC3 0.43 2.625 -SC1 SC4 0.43 2.325 -SC1 SC5 0.43 2.325 -SC1 SN0 0.43 2.025 -SC1 SNa 0.43 2.025 -SC1 SNd 0.43 2.025 -SC1 SNda 0.43 2.025 -SC1 SP1 0.43 2.025 -SC1 SP2 0.43 1.725 -SC1 SP3 0.43 1.725 -SC1 SP4 0.43 1.5 -SC1 SP5 0.43 1.5 -SC1 SQ0 0.62 2 -SC1 SQa 0.62 2 -SC1 SQd 0.62 2 -SC1 SQda 0.62 2 -SC2 SC2 0.43 2.625 -SC2 SC3 0.43 2.625 -SC2 SC4 0.43 2.325 -SC2 SC5 0.43 2.325 -SC2 SN0 0.43 2.325 -SC2 SNa 0.43 2.025 -SC2 SNd 0.43 2.025 -SC2 SNda 0.43 2.025 -SC2 SP1 0.43 2.325 -SC2 SP2 0.43 2.025 -SC2 SP3 0.43 2.025 -SC2 SP4 0.43 1.725 -SC2 SP5 0.43 1.725 -SC2 SQ0 0.62 2 -SC2 SQa 0.62 2 -SC2 SQd 0.62 2 -SC2 SQda 0.62 2 -SC3 SC3 0.43 2.625 -SC3 SC4 0.43 2.625 -SC3 SC5 0.43 2.625 -SC3 SN0 0.43 2.625 -SC3 SNa 0.43 2.025 -SC3 SNd 0.43 2.025 -SC3 SNda 0.43 2.025 -SC3 SP1 0.43 2.625 -SC3 SP2 0.43 2.325 -SC3 SP3 0.43 2.325 -SC3 SP4 0.43 2.025 -SC3 SP5 0.43 2.025 -SC3 SQ0 0.43 1.725 -SC3 SQa 0.43 1.725 -SC3 SQd 0.43 1.725 -SC3 SQda 0.43 1.725 -SC4 SC4 0.43 2.625 -SC4 SC5 0.43 2.625 -SC4 SN0 0.43 2.625 -SC4 SNa 0.43 2.325 -SC4 SNd 0.43 2.325 -SC4 SNda 0.43 2.325 -SC4 SP1 0.43 2.625 -SC4 SP2 0.43 2.625 -SC4 SP3 0.43 2.325 -SC4 SP4 0.43 2.025 -SC4 SP5 0.43 2.025 -SC4 SQ0 0.43 2.025 -SC4 SQa 0.43 2.025 -SC4 SQd 0.43 2.025 -SC4 SQda 0.43 2.025 -SC5 SC5 0.43 2.625 -SC5 SN0 0.43 2.625 -SC5 SNa 0.43 2.625 -SC5 SNd 0.43 2.625 -SC5 SNda 0.43 2.625 -SC5 SP1 0.43 2.625 -SC5 SP2 0.43 2.625 -SC5 SP3 0.43 2.625 -SC5 SP4 0.43 2.325 -SC5 SP5 0.43 2.325 -SC5 SQ0 0.43 2.325 -SC5 SQa 0.43 2.325 -SC5 SQd 0.43 2.325 -SC5 SQda 0.43 2.325 -SN0 SN0 0.43 2.625 -SN0 SNa 0.43 2.625 -SN0 SNd 0.43 2.625 -SN0 SNda 0.43 2.625 -SN0 SP1 0.43 3 -SN0 SP2 0.43 3 -SN0 SP3 0.43 2.625 -SN0 SP4 0.43 2.625 -SN0 SP5 0.43 2.625 -SN0 SQ0 0.43 2.625 -SN0 SQa 0.43 2.625 -SN0 SQd 0.43 2.625 -SN0 SQda 0.43 2.625 -SNa SNa 0.43 3 -SNa SNd 0.43 3.375 -SNa SNda 0.43 3.375 -SNa SP1 0.43 3.375 -SNa SP2 0.43 3.375 -SNa SP3 0.43 3.375 -SNa SP4 0.43 3 -SNa SP5 0.43 3.75 -SNa SQ0 0.43 3 -SNa SQa 0.43 3 -SNa SQd 0.43 3.75 -SNa SQda 0.43 3.75 -SNd SNd 0.43 3 -SNd SNda 0.43 3.375 -SNd SP1 0.43 3.375 -SNd SP2 0.43 3.375 -SNd SP3 0.43 3.375 -SNd SP4 0.43 3 -SNd SP5 0.43 3.75 -SNd SQ0 0.43 3 -SNd SQa 0.43 3.75 -SNd SQd 0.43 3 -SNd SQda 0.43 3.75 -SNda SNda 0.43 3.375 -SNda SP1 0.43 3.375 -SNda SP2 0.43 3.375 -SNda SP3 0.43 3.375 -SNda SP4 0.43 3 -SNda SP5 0.43 3.75 -SNda SQ0 0.43 3 -SNda SQa 0.43 3.75 -SNda SQd 0.43 3.75 -SNda SQda 0.43 3.75 -SP1 SP1 0.43 3.375 -SP1 SP2 0.43 3.375 -SP1 SP3 0.43 3.375 -SP1 SP4 0.43 3.375 -SP1 SP5 0.43 4.2 -SP1 SQ0 0.43 3 -SP1 SQa 0.43 3.75 -SP1 SQd 0.43 3.75 -SP1 SQda 0.43 3.75 -SP2 SP2 0.43 3.375 -SP2 SP3 0.43 3.375 -SP2 SP4 0.43 3.375 -SP2 SP5 0.43 4.2 -SP2 SQ0 0.43 3.375 -SP2 SQa 0.43 3.75 -SP2 SQd 0.43 3.75 -SP2 SQda 0.43 3.75 -SP3 SP3 0.43 3.75 -SP3 SP4 0.43 3.75 -SP3 SP5 0.43 4.2 -SP3 SQ0 0.43 3.75 -SP3 SQa 0.43 4.2 -SP3 SQd 0.43 4.2 -SP3 SQda 0.43 4.2 -SP4 SP4 0.43 3.75 -SP4 SP5 0.43 4.2 -SP4 SQ0 0.43 4.2 -SP4 SQa 0.43 4.2 -SP4 SQd 0.43 4.2 -SP4 SQda 0.43 4.2 -SP5 SP5 0.43 4.2 -SP5 SQ0 0.43 3.75 -SP5 SQa 0.43 4.2 -SP5 SQd 0.43 4.2 -SP5 SQda 0.43 4.2 -SQ0 SQ0 0.43 2.625 -SQ0 SQa 0.43 3.375 -SQ0 SQd 0.43 3.375 -SQ0 SQda 0.43 3.375 -SQa SQa 0.43 3.75 -SQa SQd 0.43 4.2 -SQa SQda 0.43 4.2 -SQd SQd 0.43 3.75 -SQd SQda 0.43 4.2 -SQda SQda 0.43 4.2 - -ITEM END - -# Bond wildcard parameters - -ITEM BOND_AUTO - -# type1 type2 k l0 - -* * 1250 0.47 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -W [P4] -WF [BP4] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm deleted file mode 100644 index eb039bde53..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm +++ /dev/null @@ -1,376 +0,0 @@ -# -# Martini interaction parameters using martini.30646.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -SN01 54 SN0 2 0 ring intermediate -SN010 54 SN0 2 0 ring intermediate -SN011 54 SN0 2 0 ring intermediate -SN012 54 SN0 2 0 ring intermediate -SN013 54 SN0 2 0 ring intermediate -SN014 54 SN0 2 0 ring intermediate -SN015 54 SN0 2 0 ring intermediate -SN016 54 SN0 2 0 ring intermediate -SN017 54 SN0 2 0 ring intermediate -SN018 54 SN0 2 0 ring intermediate -SN019 54 SN0 2 0 ring intermediate -SN02 54 SN0 2 0 ring intermediate -SN020 54 SN0 2 0 ring intermediate -SN021 54 SN0 2 0 ring intermediate -SN022 54 SN0 2 0 ring intermediate -SN023 54 SN0 2 0 ring intermediate -SN024 54 SN0 2 0 ring intermediate -SN025 54 SN0 2 0 ring intermediate -SN026 54 SN0 2 0 ring intermediate -SN027 54 SN0 2 0 ring intermediate -SN028 54 SN0 2 0 ring intermediate -SN029 54 SN0 2 0 ring intermediate -SN03 54 SN0 2 0 ring intermediate -SN030 54 SN0 2 0 ring intermediate -SN031 54 SN0 2 0 ring intermediate -SN032 54 SN0 2 0 ring intermediate -SN033 54 SN0 2 0 ring intermediate -SN034 54 SN0 2 0 ring intermediate -SN035 54 SN0 2 0 ring intermediate -SN036 54 SN0 2 0 ring intermediate -SN037 54 SN0 2 0 ring intermediate -SN038 54 SN0 2 0 ring intermediate -SN039 54 SN0 2 0 ring intermediate -SN04 54 SN0 2 0 ring intermediate -SN040 54 SN0 2 0 ring intermediate -SN041 54 SN0 2 0 ring intermediate -SN042 54 SN0 2 0 ring intermediate -SN043 54 SN0 2 0 ring intermediate -SN044 54 SN0 2 0 ring intermediate -SN045 54 SN0 2 0 ring intermediate -SN046 54 SN0 2 0 ring intermediate -SN047 54 SN0 2 0 ring intermediate -SN048 54 SN0 2 0 ring intermediate -SN049 54 SN0 2 0 ring intermediate -SN05 54 SN0 2 0 ring intermediate -SN050 54 SN0 2 0 ring intermediate -SN051 54 SN0 2 0 ring intermediate -SN052 54 SN0 2 0 ring intermediate -SN053 54 SN0 2 0 ring intermediate -SN054 54 SN0 2 0 ring intermediate -SN055 54 SN0 2 0 ring intermediate -SN056 54 SN0 2 0 ring intermediate -SN057 54 SN0 2 0 ring intermediate -SN058 54 SN0 2 0 ring intermediate -SN059 54 SN0 2 0 ring intermediate -SN06 54 SN0 2 0 ring intermediate -SN060 54 SN0 2 0 ring intermediate -SN061 54 SN0 2 0 ring intermediate -SN062 54 SN0 2 0 ring intermediate -SN063 54 SN0 2 0 ring intermediate -SN064 54 SN0 2 0 ring intermediate -SN065 54 SN0 2 0 ring intermediate -SN066 54 SN0 2 0 ring intermediate -SN067 54 SN0 2 0 ring intermediate -SN068 54 SN0 2 0 ring intermediate -SN069 54 SN0 2 0 ring intermediate -SN07 54 SN0 2 0 ring intermediate -SN070 54 SN0 2 0 ring intermediate -SN071 54 SN0 2 0 ring intermediate -SN072 54 SN0 2 0 ring intermediate -SN073 54 SN0 2 0 ring intermediate -SN074 54 SN0 2 0 ring intermediate -SN08 54 SN0 2 0 ring intermediate -SN09 54 SN0 2 0 ring intermediate - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -SN01 SN0 SN0 SN0 SN01 SN01 -SN010 SN0 SN0 SN0 SN010 SN010 -SN011 SN0 SN0 SN0 SN011 SN011 -SN012 SN0 SN0 SN0 SN012 SN012 -SN013 SN0 SN0 SN0 SN013 SN013 -SN014 SN0 SN0 SN0 SN014 SN014 -SN015 SN0 SN0 SN0 SN015 SN015 -SN016 SN0 SN0 SN0 SN016 SN016 -SN017 SN0 SN0 SN0 SN017 SN017 -SN018 SN0 SN0 SN0 SN018 SN018 -SN019 SN0 SN0 SN0 SN019 SN019 -SN02 SN0 SN0 SN0 SN02 SN02 -SN020 SN0 SN0 SN0 SN020 SN020 -SN021 SN0 SN0 SN0 SN021 SN021 -SN022 SN0 SN0 SN0 SN022 SN022 -SN023 SN0 SN0 SN0 SN023 SN023 -SN024 SN0 SN0 SN0 SN024 SN024 -SN025 SN0 SN0 SN0 SN025 SN025 -SN026 SN0 SN0 SN0 SN026 SN026 -SN027 SN0 SN0 SN0 SN027 SN027 -SN028 SN0 SN0 SN0 SN028 SN028 -SN029 SN0 SN0 SN0 SN029 SN029 -SN03 SN0 SN0 SN0 SN03 SN03 -SN030 SN0 SN0 SN0 SN030 SN030 -SN031 SN0 SN0 SN0 SN031 SN031 -SN032 SN0 SN0 SN032 SN032 SN032 -SN033 SN0 SN0 SN033 SN033 SN033 -SN034 SN0 SN0 SN034 SN034 SN034 -SN035 SN0 SN0 SN035 SN035 SN035 -SN036 SN0 SN0 SN036 SN036 SN036 -SN037 SN0 SN0 SN037 SN037 SN037 -SN038 SN0 SN0 SN038 SN038 SN038 -SN039 SN0 SN0 SN039 SN039 SN039 -SN04 SN0 SN0 SN0 SN04 SN04 -SN040 SN0 SN0 SN040 SN040 SN040 -SN041 SN0 SN0 SN041 SN041 SN041 -SN042 SN0 SN0 SN042 SN042 SN042 -SN043 SN0 SN0 SN043 SN043 SN043 -SN044 SN0 SN0 SN044 SN044 SN044 -SN045 SN0 SN0 SN045 SN045 SN045 -SN046 SN0 SN0 SN046 SN046 SN046 -SN047 SN0 SN0 SN047 SN047 SN047 -SN048 SN0 SN0 SN048 SN048 SN048 -SN049 SN0 SN0 SN049 SN049 SN049 -SN05 SN0 SN0 SN0 SN05 SN05 -SN050 SN0 SN0 SN050 SN050 SN050 -SN051 SN0 SN0 SN051 SN051 SN051 -SN052 SN0 SN0 SN052 SN052 SN052 -SN053 SN0 SN0 SN053 SN053 SN053 -SN054 SN0 SN0 SN054 SN054 SN054 -SN055 SN0 SN0 SN055 SN055 SN055 -SN056 SN0 SN0 SN056 SN056 SN056 -SN057 SN0 SN0 SN057 SN057 SN057 -SN058 SN0 SN0 SN058 SN058 SN058 -SN059 SN0 SN0 SN059 SN059 SN059 -SN06 SN0 SN0 SN0 SN06 SN06 -SN060 SN0 SN0 SN060 SN060 SN060 -SN061 SN0 SN0 SN061 SN061 SN061 -SN062 SN0 SN0 SN062 SN062 SN062 -SN063 SN0 SN0 SN063 SN063 SN063 -SN064 SN0 SN0 SN064 SN064 SN064 -SN065 SN0 SN0 SN065 SN065 SN065 -SN066 SN0 SN0 SN066 SN066 SN066 -SN067 SN0 SN0 SN067 SN067 SN067 -SN068 SN0 SN0 SN068 SN068 SN068 -SN069 SN0 SN0 SN069 SN069 SN069 -SN07 SN0 SN0 SN0 SN07 SN07 -SN070 SN0 SN0 SN070 SN070 SN070 -SN071 SN0 SN0 SN071 SN071 SN071 -SN072 SN0 SN0 SN072 SN072 SN072 -SN073 SN0 SN0 SN073 SN073 SN073 -SN074 SN0 SN0 SN074 SN074 SN074 -SN08 SN0 SN0 SN0 SN08 SN08 -SN09 SN0 SN0 SN0 SN09 SN09 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -C1 C1 1250 0.47 -C1 Na 1250 0.47 -N0 N0 1250 0.38 -N0 Nda 1250 0.5 -Na Na 1250 0.37 -Na Qa 1250 0.47 -Nda Qd 1250 0.5 -P5 Qa 1250 0.47 -P5 SN0 17000 0.33 -SCY STY 8000 0.27 -SN0 SN0 17000 0.33 -STY STY 20000 0.27 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -C1 C1 C1 25 180 -C1 C1 Na 25 180 -C1 Na Qa 25 180 -N0 N0 Nda 150 120 -N0 Nda N0 150 180 -N0 Nda Qd 150 180 -Na Na Qa 25 120 -Nda N0 Nda 150 120 -P5 SN032 SN033 85 130 -SCY STY SCY 550 52 -SCY STY STY 100 136 -SN0 SN0 SN0 50 130 -SN0 SN0 SN074 85 130 -SN0 SN074 SN073 85 130 -SN032 SN033 SN034 85 130 -SN033 SN034 SN035 85 130 -SN034 SN035 SN036 85 130 -SN035 SN036 SN037 85 130 -SN036 SN037 SN038 85 130 -SN037 SN038 SN039 85 130 -SN038 SN039 SN040 85 130 -SN039 SN040 SN041 85 130 -SN040 SN041 SN042 85 130 -SN041 SN042 SN043 85 130 -SN042 SN043 SN044 85 130 -SN043 SN044 SN045 85 130 -SN044 SN045 SN046 85 130 -SN045 SN046 SN047 85 130 -SN046 SN047 SN048 85 130 -SN047 SN048 SN049 85 130 -SN048 SN049 SN050 85 130 -SN049 SN050 SN051 85 130 -SN050 SN051 SN052 85 130 -SN051 SN052 SN053 85 130 -SN052 SN053 SN054 85 130 -SN053 SN054 SN055 85 130 -SN054 SN055 SN056 85 130 -SN055 SN056 SN057 85 130 -SN056 SN057 SN058 85 130 -SN057 SN058 SN059 85 130 -SN058 SN059 SN060 85 130 -SN059 SN060 SN061 85 130 -SN060 SN061 SN062 85 130 -SN061 SN062 SN063 85 130 -SN062 SN063 SN064 85 130 -SN063 SN064 SN065 85 130 -SN064 SN065 SN066 85 130 -SN065 SN066 SN067 85 130 -SN066 SN067 SN068 85 130 -SN067 SN068 SN069 85 130 -SN068 SN069 SN070 85 130 -SN069 SN070 SN071 85 130 -SN070 SN071 SN072 85 130 -SN071 SN072 SN073 85 130 -SN072 SN073 SN074 85 130 -STY SCY STY 25 120 - -ITEM END - -# Torsion parameters - -ITEM TORSION - -# type1 type2 type3 type4 k n delta ... - -SN0 SN0 SN0 SN0 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN0 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN01 SN02 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN031 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN074 SN073 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN01 SN02 SN03 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN031 SN030 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN074 SN073 SN072 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN01 SN02 SN03 SN04 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN010 SN011 SN012 SN013 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN010 SN09 SN08 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN011 SN010 SN09 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN011 SN012 SN013 SN014 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN012 SN011 SN010 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN012 SN013 SN014 SN015 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN013 SN014 SN015 SN016 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN014 SN015 SN016 SN017 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN015 SN016 SN017 SN018 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN016 SN017 SN018 SN019 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN017 SN018 SN019 SN020 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN018 SN019 SN020 SN021 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN019 SN020 SN021 SN022 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN02 SN03 SN04 SN05 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN020 SN021 SN022 SN023 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN021 SN022 SN023 SN024 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN022 SN023 SN024 SN025 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN023 SN024 SN025 SN026 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN024 SN025 SN026 SN027 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN025 SN026 SN027 SN028 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN026 SN027 SN028 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN027 SN028 SN029 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN028 SN029 SN030 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN03 SN04 SN05 SN06 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN032 SN033 SN034 SN035 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN033 SN034 SN035 SN036 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN034 SN035 SN036 SN037 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN035 SN036 SN037 SN038 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN036 SN037 SN038 SN039 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN037 SN038 SN039 SN040 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN038 SN039 SN040 SN041 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN039 SN040 SN041 SN042 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN04 SN05 SN06 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN040 SN041 SN042 SN043 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN041 SN042 SN043 SN044 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN042 SN043 SN044 SN045 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN043 SN044 SN045 SN046 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN044 SN045 SN046 SN047 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN045 SN046 SN047 SN048 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN046 SN047 SN048 SN049 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN047 SN048 SN049 SN050 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN048 SN049 SN050 SN051 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN049 SN050 SN051 SN052 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN05 SN06 SN07 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN050 SN051 SN052 SN053 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN051 SN052 SN053 SN054 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN052 SN053 SN054 SN055 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN053 SN054 SN055 SN056 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN054 SN055 SN056 SN057 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN055 SN056 SN057 SN058 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN056 SN057 SN058 SN059 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN057 SN058 SN059 SN060 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN058 SN059 SN060 SN061 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN059 SN060 SN061 SN062 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN06 SN07 SN08 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN060 SN061 SN062 SN063 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN061 SN062 SN063 SN064 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN062 SN063 SN064 SN065 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN063 SN064 SN065 SN066 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN064 SN065 SN066 SN067 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN065 SN066 SN067 SN068 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN066 SN067 SN068 SN069 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN067 SN068 SN069 SN070 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN068 SN069 SN070 SN071 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN069 SN070 SN071 SN072 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN070 SN071 SN072 SN073 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN071 SN072 SN073 SN074 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -DEN [N0]([N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1] -PEL [P5]([Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1])[SN032][SN033][SN034][SN035][SN036][SN037][SN038][SN039][SN040][SN041][SN042][SN043][SN044][SN045][SN046][SN047][SN048][SN049][SN050][SN051][SN052][SN053][SN054][SN055][SN056][SN057][SN058][SN059][SN060][SN061][SN062][SN063][SN064][SN065][SN066][SN067][SN068][SN069][SN070][SN071][SN072][SN073][SN074][SN0][SN0] -PEO [SN0][SN0][SN01][SN02][SN03][SN04][SN05][SN06][SN07][SN08][SN09][SN010][SN011][SN012][SN013][SN014][SN015][SN016][SN017][SN018][SN019][SN020][SN021][SN022][SN023][SN024][SN025][SN026][SN027][SN028][SN029][SN030][SN031][SN0][SN0][SN0][SN0] -PS100 [SCY]([STY]2[STY][STY]2)[STY]1([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY]1 - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm deleted file mode 100644 index a58b9ccd61..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm +++ /dev/null @@ -1,394 +0,0 @@ -# -# Martini interaction parameters using martini.30651.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -P11 60.0528 P1 2 0 polar -P12 60.0528 P1 2 0 polar -P13 60.0528 P1 2 0 polar -P14 59.0448 P1 2 0 polar -P15 44.0534 P1 2 0 polar -P16 43.0454 P1 2 0 polar -P21 60.0528 P2 2 0 polar -P210 75.0442 P2 2 0 polar -P211 60.0528 P2 2 0 polar -P212 59.0448 P2 2 0 polar -P213 43.0454 P2 2 0 polar -P214 75.0442 P2 2 0 polar -P215 44.0534 P2 2 0 polar -P216 75.0442 P2 2 0 polar -P217 58.0368 P2 2 0 polar -P218 58.0368 P2 2 0 polar -P219 58.0368 P2 2 0 polar -P22 59.0448 P2 2 0 polar -P220 58.0368 P2 2 0 polar -P221 58.0368 P2 2 0 polar -P222 59.0448 P2 2 0 polar -P223 60.0528 P2 2 0 polar -P224 43.0454 P2 2 0 polar -P225 60.0528 P2 2 0 polar -P226 43.0454 P2 2 0 polar -P227 60.0528 P2 2 0 polar -P228 43.0454 P2 2 0 polar -P23 43.0454 P2 2 0 polar -P24 75.0442 P2 2 0 polar -P25 58.0368 P2 2 0 polar -P26 59.1168 P2 2 0 polar -P27 75.0442 P2 2 0 polar -P28 75.0442 P2 2 0 polar -P29 59.1168 P2 2 0 polar -P31 60.0528 P3 2 0 polar -P41 60.0528 P4 2 0 polar -P42 60.0528 P4 2 0 polar -P43 43.0454 P4 2 0 polar - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -P11 P1 P11 P11 P11 P11 -P12 P1 P12 P12 P12 P12 -P13 P1 P13 P13 P13 P13 -P14 P1 P14 P14 P14 P14 -P15 P1 P15 P15 P15 P15 -P16 P1 P16 P16 P16 P16 -P21 P2 P21 P21 P21 P21 -P210 P2 P210 P210 P210 P210 -P211 P2 P211 P211 P211 P211 -P212 P2 P212 P212 P212 P212 -P213 P2 P213 P213 P213 P213 -P214 P2 P214 P214 P214 P214 -P215 P2 P215 P215 P215 P215 -P216 P2 P216 P216 P216 P216 -P217 P2 P217 P217 P217 P217 -P218 P2 P218 P218 P218 P218 -P219 P2 P219 P219 P219 P219 -P22 P2 P22 P22 P22 P22 -P220 P2 P220 P220 P220 P220 -P221 P2 P221 P221 P221 P221 -P222 P2 P222 P222 P222 P222 -P223 P2 P223 P223 P223 P223 -P224 P2 P224 P224 P224 P224 -P225 P2 P225 P225 P225 P225 -P226 P2 P226 P226 P226 P226 -P227 P2 P227 P227 P227 P227 -P228 P2 P228 P228 P228 P228 -P23 P2 P23 P23 P23 P23 -P24 P2 P24 P24 P24 P24 -P25 P2 P25 P25 P25 P25 -P26 P2 P26 P26 P26 P26 -P27 P2 P27 P27 P27 P27 -P28 P2 P28 P28 P28 P28 -P29 P2 P29 P29 P29 P29 -P31 P3 P31 P31 P31 P31 -P41 P4 P41 P41 P41 P41 -P42 P4 P42 P42 P42 P42 -P43 P4 P43 P43 P43 P43 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -P12 P31 10000 0.309 -P12 P41 35000 0.375 -P12 P42 35000 0.331 -P13 P13 30000 0.293 -P13 P21 30000 0.429 -P13 P212 30000 0.329 -P13 P213 30000 0.372 -P13 P22 30000 0.222 -P13 P222 30000 0.376 -P13 P223 30000 0.22 -P13 P224 30000 0.376 -P13 P225 30000 0.22 -P13 P226 30000 0.376 -P13 P227 30000 0.22 -P13 P228 30000 0.376 -P13 P23 30000 0.239 -P13 P42 35000 0.303 -P13 P43 30000 0.372 -P14 P21 30000 0.222 -P15 P210 30000 0.222 -P15 P214 30000 0.222 -P15 P215 30000 0.231 -P15 P216 30000 0.246 -P15 P217 30000 0.281 -P15 P218 30000 0.246 -P15 P219 30000 0.281 -P15 P220 30000 0.246 -P15 P221 30000 0.281 -P15 P222 30000 0.246 -P15 P24 30000 0.242 -P15 P25 30000 0.234 -P15 P26 30000 0.394 -P15 P27 30000 0.222 -P15 P28 30000 0.222 -P15 P29 30000 0.399 -P16 P211 30000 0.424 -P21 P42 30000 0.247 -P210 P211 30000 0.413 -P210 P42 30000 0.247 -P211 P42 30000 0.294 -P212 P213 30000 0.356 -P212 P42 30000 0.376 -P213 P42 30000 0.276 -P214 P215 30000 0.512 -P214 P42 30000 0.246 -P215 P42 30000 0.22 -P216 P217 30000 0.561 -P216 P42 30000 0.222 -P217 P218 30000 0.561 -P217 P42 30000 0.239 -P218 P219 30000 0.561 -P218 P42 30000 0.222 -P219 P220 30000 0.561 -P219 P42 30000 0.239 -P22 P23 30000 0.561 -P22 P42 30000 0.246 -P220 P221 30000 0.561 -P220 P42 30000 0.222 -P221 P222 30000 0.561 -P221 P42 30000 0.239 -P222 P223 30000 0.356 -P222 P41 30000 0.329 -P222 P42 30000 0.222 -P223 P224 30000 0.356 -P223 P41 30000 0.276 -P224 P225 30000 0.356 -P224 P41 30000 0.329 -P225 P226 30000 0.356 -P225 P41 30000 0.276 -P226 P227 30000 0.356 -P226 P41 30000 0.329 -P227 P228 30000 0.356 -P227 P41 30000 0.276 -P228 P41 30000 0.329 -P23 P42 30000 0.281 -P24 P25 30000 0.518 -P24 P42 30000 0.284 -P25 P42 30000 0.278 -P26 P27 30000 0.47 -P26 P42 30000 0.358 -P27 P42 30000 0.247 -P28 P29 30000 0.432 -P28 P42 30000 0.247 -P29 P42 30000 0.384 -P31 P42 50000 0.42 -P41 P42 50000 0.322 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -P13 P13 P21 50 20 -P13 P21 P14 10 130 -P13 P21 P42 150 110 -P13 P212 P213 80 54 -P13 P213 P212 800 67 -P13 P22 P23 50 150 -P13 P222 P223 200 124 -P13 P223 P222 800 67 -P13 P223 P224 200 124 -P13 P224 P223 800 67 -P13 P224 P225 200 124 -P13 P225 P224 800 67 -P13 P225 P226 200 124 -P13 P226 P225 800 67 -P13 P226 P227 200 124 -P13 P227 P226 800 67 -P13 P227 P228 200 124 -P13 P228 P227 800 67 -P13 P23 P22 100 70 -P15 P210 P211 5 87 -P15 P214 P215 100 150 -P15 P215 P214 80 120 -P15 P216 P217 50 140 -P15 P217 P216 25 50 -P15 P217 P218 50 140 -P15 P218 P217 25 50 -P15 P218 P219 50 140 -P15 P219 P218 25 50 -P15 P219 P220 50 140 -P15 P220 P219 25 50 -P15 P220 P221 50 140 -P15 P221 P220 25 50 -P15 P221 P222 50 140 -P15 P222 P221 25 50 -P15 P24 P25 50 126 -P15 P25 P24 100 60 -P15 P26 P27 200 120 -P15 P27 P26 50 127 -P15 P28 P29 20 90 -P15 P29 P28 300 125 -P16 P211 P210 250 96 -P21 P13 P43 150 85 -P210 P211 P42 250 50 -P211 P210 P42 125 130 -P212 P213 P42 500 44 -P213 P212 P42 200 124 -P214 P215 P42 180 65 -P215 P214 P42 250 95 -P216 P217 P218 100 154 -P216 P217 P42 100 70 -P217 P216 P42 50 150 -P217 P218 P219 100 154 -P217 P218 P42 100 70 -P218 P217 P42 50 150 -P218 P219 P220 100 154 -P218 P219 P42 100 70 -P219 P218 P42 50 150 -P219 P220 P221 100 154 -P219 P220 P42 100 70 -P22 P23 P42 25 50 -P220 P219 P42 50 150 -P220 P221 P222 100 154 -P220 P221 P42 100 70 -P221 P220 P42 50 150 -P221 P222 P42 100 70 -P222 P221 P42 50 150 -P222 P223 P224 500 136 -P222 P223 P41 500 44 -P223 P222 P41 80 54 -P223 P224 P225 500 136 -P223 P224 P41 500 44 -P224 P223 P41 80 54 -P224 P225 P226 500 136 -P224 P225 P41 500 44 -P225 P224 P41 80 54 -P225 P226 P227 500 136 -P225 P226 P41 500 44 -P226 P225 P41 80 54 -P226 P227 P228 500 136 -P226 P227 P41 500 44 -P227 P226 P41 80 54 -P227 P228 P41 500 44 -P228 P227 P41 80 54 -P23 P22 P42 50 140 -P24 P25 P42 25 65 -P25 P24 P42 50 120 -P26 P27 P42 200 81 -P27 P26 P42 400 75 -P28 P29 P42 350 90 -P29 P28 P42 200 125 - -ITEM END - -# Torsion parameters - -ITEM TORSION - -# type1 type2 type3 type4 k n delta ... - -P13 P13 P21 P14 25 1 130 -P13 P13 P21 P42 20 1 290 -P13 P212 P213 P13 5 1 55 -P13 P212 P213 P42 15 1 20 -P13 P22 P23 P13 8 1 110 -P13 P22 P23 P42 5 1 340 -P13 P223 P224 P41 5 1 42 -P13 P224 P223 P41 5 1 55 -P13 P225 P226 P41 5 1 42 -P13 P226 P225 P41 5 1 55 -P13 P227 P228 P41 5 1 42 -P13 P228 P227 P41 5 1 55 -P13 P23 P22 P42 5 1 280 -P14 P21 P13 P43 2 1 80 -P15 P210 P211 P16 15 1 338 -P15 P210 P211 P42 15 1 345 -P15 P214 P215 P15 8 1 280 -P15 P214 P215 P42 5 1 123 -P15 P215 P214 P42 20 1 320 -P15 P216 P217 P42 5 1 280 -P15 P217 P216 P42 5 1 340 -P15 P217 P218 P42 5 1 280 -P15 P218 P217 P42 5 1 340 -P15 P218 P219 P42 5 1 280 -P15 P219 P218 P42 5 1 340 -P15 P219 P220 P42 5 1 280 -P15 P220 P219 P42 5 1 340 -P15 P220 P221 P42 5 1 280 -P15 P221 P220 P42 5 1 340 -P15 P222 P221 P42 5 1 340 -P15 P24 P25 P15 8 1 30 -P15 P24 P25 P42 5 1 210 -P15 P25 P24 P42 5 1 210 -P15 P26 P27 P15 10 1 110 -P15 P27 P26 P42 8 1 165 -P15 P28 P29 P15 10 1 55 -P15 P28 P29 P42 8 1 40 -P41 P223 P224 P41 15 1 20 -P41 P225 P226 P41 15 1 20 -P41 P227 P228 P41 15 1 20 -P42 P210 P211 P42 1 1 160 -P42 P212 P213 P42 5 1 42 -P42 P216 P217 P42 8 1 110 -P42 P217 P218 P42 8 1 110 -P42 P218 P219 P42 8 1 110 -P42 P219 P220 P42 8 1 110 -P42 P220 P221 P42 8 1 110 -P42 P221 P222 P42 8 1 110 -P42 P26 P27 P42 30 1 5 -P42 P28 P29 P42 5 1 225 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -CELL [P15][P24]([P42])[P25]([P15])[P42] -FRUC [P13]1[P31][P42]1 -GLUC [P12]1[P41][P42]1 -KOJI [P15][P27]([P42])[P26]([P42])[P15] -LAMI [P13][P212]([P42])[P213]([P42])[P13] -Laminaraheptabiose [P222]([P41])([P13])[P223]([P41])([P13])[P224]([P41])([P13])[P225]([P41])([P13])[P226]([P41])([P13])[P227]([P41])([P13])[P228]([P41])[P13] -MALT [P13][P22]([P42])[P23]([P13])[P42] -Maltoheptaose [P216]([P42])([P15])[P217]([P42])([P15])[P218]([P42])([P15])[P219]([P42])([P15])[P220]([P42])([P15])[P221]([P42])([P15])[P222]([P42])[P15] -NIGE [P15][P210]([P42])[P211]([P42])[P16] -SOPH [P15][P28]([P42])[P29]([P42])[P15] -SUCR [P14][P21]([P42])[P13]([P13])[P43] -TREH [P15][P214]([P42])[P215]([P15])[P42] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt deleted file mode 100644 index 7bb69a7445..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt +++ /dev/null @@ -1,9036 +0,0 @@ -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions, taken from -# "OPLS All-Atom Parameters for Organic Molecules, Ions, -# Peptides & Nucleic Acids, July 2008" and distributed with BOSS Version 4.8. -# This file was generated automatically using this script: -# -# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -zeropad 3 -# -# The "oplsaa.prm" file was downloaded on 2018-6-15 from the TINKER website -# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# (Corrections to imrpopers were added by David Huang (adelaide.edu.au)) -# (Additional conversion details are explained at the end of this file.) -# Urey-Bradley parameters are not included, and a quadratic energy function -# is used (rather than a cosine) for the improper interactions (in order -# to take advantage of available GPU acceleration in LAMMPS at this time). -# -# USAGE: You can create molecules using this force-field this way: -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:C1 $mol @atom:88 0.00 -0.6695 0.000000 0.000000 -# $atom:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000 -# : : : : : : -# } -# } -# -# You can omit the atom charge in your molecule definition. -# (Partial charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. http://lammps.sandia.gov/doc/set.html - - write_once("In Charges") { - set type @atom:1 charge -0.22 # "Fluoride -CH2-F (UA)" - set type @atom:2 charge 0.22 # "Fluoride -CH2-F (UA)" - set type @atom:3 charge 0.55 # "Acetic Acid -COOH (UA)" - set type @atom:4 charge -0.5 # "Acetic Acid >C=O (UA)" - set type @atom:5 charge -0.58 # "Acetic Acid -OH (UA)" - set type @atom:6 charge 0.08 # "Acetic Acid CH3- (UA)" - set type @atom:7 charge 0.45 # "Acetic Acid -OH (UA)" - set type @atom:8 charge 0.0 # "Methane CH4 (UA)" - set type @atom:9 charge 0.0 # "Ethane CH3- (UA)" - set type @atom:10 charge 0.0 # "N-Alkane CH3- (UA)" - set type @atom:11 charge 0.0 # "Isobutane CH3- (UA)" - set type @atom:12 charge 0.0 # "Neopentane CH3- (UA)" - set type @atom:13 charge 0.0 # "Alkanes -CH2- (UA)" - set type @atom:14 charge 0.0 # "1-Alkene CH2= (UA)" - set type @atom:15 charge 0.0 # "Isobutane CH (UA)" - set type @atom:16 charge 0.0 # "2-Alkene -CH= (UA)" - set type @atom:17 charge 0.0 # "Aromatic CH (UA)" - set type @atom:18 charge 0.0 # "Neopentane C (UA)" - set type @atom:19 charge 0.0 # "Isobutene >C= (UA)" - set type @atom:20 charge -0.7 # "Alcohol OH (UA)" - set type @atom:21 charge 0.435 # "Alcohol OH (UA)" - set type @atom:22 charge 0.265 # "Methanol CH3- (UA)" - set type @atom:23 charge 0.265 # "Ethanol -CH2OH (UA)" - set type @atom:24 charge -0.47 # "Hydrogen Sulfide H2S" - set type @atom:25 charge -0.45 # "Alkyl Sulfide RSH (UA)" - set type @atom:26 charge -0.47 # "Thioether RSR (UA)" - set type @atom:27 charge -0.3 # "Disulfide RSSR (UA)" - set type @atom:28 charge 0.235 # "Hydrogen Sulfide H2S" - set type @atom:29 charge 0.27 # "Alkyl Sulfide RSH (UA)" - set type @atom:30 charge 0.18 # "Methyl Sulfide CH3 (UA)" - set type @atom:31 charge 0.18 # "Alkyl Sulfide CH2 (UA)" - set type @atom:32 charge 0.235 # "Thioether CH3 (UA)" - set type @atom:33 charge 0.235 # "Thioether CH2 (UA)" - set type @atom:34 charge 0.3 # "Disulfide CH3 (UA)" - set type @atom:35 charge 0.3 # "Disulfide CH2 (UA)" - set type @atom:36 charge -0.43 # "Acetonitrile -CN (UA)" - set type @atom:37 charge 0.28 # "Acetonitrile -CN (UA)" - set type @atom:38 charge 0.15 # "Acetonitrile CH3 (UA)" - set type @atom:39 charge 0.265 # "Isopropanol >CHOH (UA)" - set type @atom:40 charge 0.265 # "t-Butanol COH (UA)" - set type @atom:41 charge -0.5 # "Ether ROR (UA)" - set type @atom:42 charge 0.25 # "Ether CH3-OR (UA)" - set type @atom:43 charge 0.25 # "Ether -CH2-OR (UA)" - set type @atom:44 charge 0.5 # "Methylene Chloride (UA)" - set type @atom:45 charge -0.25 # "Methylene Chloride (UA)" - set type @atom:46 charge 0.42 # "Chloroform CHCl3 (UA)" - set type @atom:47 charge -0.14 # "Chloroform CHCl3 (UA)" - set type @atom:48 charge 0.248 # "Carbon Tetrachloride" - set type @atom:49 charge -0.062 # "Carbon Tetrachloride" - set type @atom:50 charge 0.139 # "DMSO >S=O (UA)" - set type @atom:51 charge -0.459 # "DMSO >S=O (UA)" - set type @atom:52 charge 0.16 # "DMSO CH3- (UA)" - set type @atom:53 charge -0.5 # "DMF C=O (UA)" - set type @atom:54 charge -0.57 # "DMF CON< (UA)" - set type @atom:55 charge 0.5 # "DMF C=O (UA)" - set type @atom:56 charge 0.285 # "DMF CH3- (UA)" - set type @atom:57 charge 0.0 # "Dummy Atom" - set type @atom:58 charge 0.0 # "Helium Atom" - set type @atom:59 charge 0.0 # "Neon Atom" - set type @atom:60 charge 0.0 # "Argon Atom" - set type @atom:61 charge 0.0 # "Krypton Atom" - set type @atom:62 charge 0.0 # "Xenon Atom" - set type @atom:63 charge -0.834 # "TIP3P Water O" - set type @atom:64 charge 0.417 # "TIP3P Water H" - set type @atom:65 charge 0.0 # "TIP4P Water O" - set type @atom:66 charge 0.52 # "TIP4P Water H" - set type @atom:67 charge -1.04 # "TIP4P Water M" - set type @atom:68 charge -0.822 # "TIP3F Water O" - set type @atom:69 charge 0.411 # "TIP3F Water H" - set type @atom:70 charge 0.0 # "TIP4F Water O" - set type @atom:71 charge 0.511 # "TIP4F Water H" - set type @atom:72 charge -1.022 # "TIP4F Water M" - set type @atom:73 charge 0.0 # "TIP5P Water O" - set type @atom:74 charge 0.241 # "TIP5P Water H" - set type @atom:75 charge -0.241 # "TIP5P Water LP" - set type @atom:76 charge -0.82 # "SPC Water O" - set type @atom:77 charge 0.41 # "SPC Water H" - set type @atom:78 charge -1.02 # "Ammonia NH3" - set type @atom:79 charge 0.34 # "Ammonia NH3" - set type @atom:80 charge -0.18 # "Alkane CH3-" - set type @atom:81 charge -0.12 # "Alkane -CH2-" - set type @atom:82 charge -0.06 # "Alkane >CH-" - set type @atom:83 charge -0.24 # "Methane CH4" - set type @atom:84 charge 0.0 # "Alkane >C<" - set type @atom:85 charge 0.06 # "Alkane H-C" - set type @atom:86 charge 0.0 # "Alkene R2-C=" - set type @atom:87 charge -0.115 # "Alkene RH-C=" - set type @atom:88 charge -0.23 # "Alkene H2-C=" - set type @atom:89 charge 0.115 # "Alkene H-C=" - set type @atom:90 charge -0.115 # "Aromatic C" - set type @atom:91 charge 0.115 # "Aromatic H-C" - set type @atom:92 charge 0.0 # "Naphthalene Fusion C" - set type @atom:93 charge -0.065 # "Ethyl Benzene CH3-" - set type @atom:94 charge -0.005 # "Ethyl Benzene -CH2-" - set type @atom:95 charge -0.115 # "Diene =CH-CH=" - set type @atom:96 charge -0.683 # "Alcohol -OH" - set type @atom:97 charge 0.418 # "Alcohol -OH" - set type @atom:98 charge 0.04 # "Methanol CH3-" - set type @atom:99 charge 0.145 # "Alcohol CH3OH & RCH2OH" - set type @atom:100 charge 0.205 # "Alcohol R2CHOH" - set type @atom:101 charge 0.265 # "Alcohol R3COH" - set type @atom:102 charge 0.1263 # "Trifluoroethanol -CH2-" - set type @atom:103 charge 0.5323 # "Trifluoroethanol CF3-" - set type @atom:104 charge -0.6351 # "Trifluoroethanol -OH" - set type @atom:105 charge 0.4286 # "Trifluoroethanol -OH" - set type @atom:106 charge -0.2057 # "Trifluoroethanol F" - set type @atom:107 charge 0.0825 # "Trifluoroethanol -CH2-" - set type @atom:108 charge 0.15 # "Phenol C-OH" - set type @atom:109 charge -0.585 # "Phenol -OH" - set type @atom:110 charge 0.435 # "Phenol -OH" - set type @atom:111 charge -0.7 # "Diol -OH" - set type @atom:112 charge 0.435 # "Diol -OH" - set type @atom:113 charge -0.73 # "Triol -OH" - set type @atom:114 charge 0.465 # "Triol -OH" - set type @atom:115 charge 0.145 # "Diol & Triol -CH2OH" - set type @atom:116 charge 0.205 # "Diol & Triol -CHROH" - set type @atom:117 charge 0.265 # "Diol & Triol -CR2OH" - set type @atom:118 charge 0.06 # "Diol & Triol H-COH" - set type @atom:119 charge -0.17 # "Diphenyl Ether" - set type @atom:120 charge 0.0 # "Diene =CR-CR=" - set type @atom:121 charge -0.285 # "Anisole -OCH3" - set type @atom:122 charge -0.4 # "Dialkyl Ether -O-" - set type @atom:123 charge 0.11 # "Methyl Ether CH3OR" - set type @atom:124 charge 0.14 # "Ethyl Ether -CH2OR" - set type @atom:125 charge 0.17 # "Isopropyl Ether >CHOR" - set type @atom:126 charge 0.2 # "t-Butyl Ether COR" - set type @atom:127 charge 0.03 # "Alkyl Ether H-COR" - set type @atom:128 charge -0.4 # "Acetal RO-CR2OX" - set type @atom:129 charge -0.7 # "Hemiacetal -OH" - set type @atom:130 charge 0.435 # "Hemiacetal -OH" - set type @atom:131 charge 0.2 # "Acetal RO-CH2-OR" - set type @atom:132 charge 0.1 # "Acetal RO-CH2-OR" - set type @atom:133 charge 0.265 # "Hemiacetal RO-CH2-OH" - set type @atom:134 charge 0.1 # "Hemiacetal RO-CH2-OH" - set type @atom:135 charge 0.3 # "Acetal RO-CHR-OR" - set type @atom:136 charge 0.1 # "Acetal RO-CHR-OR" - set type @atom:137 charge 0.365 # "Hemiacetal RO-CHR-OH" - set type @atom:138 charge 0.1 # "Hemiacetal RO-CHR-OH" - set type @atom:139 charge 0.4 # "Acetal RO-CR2-OR" - set type @atom:140 charge 0.465 # "Hemiacetal RO-CR2-OH" - set type @atom:141 charge 0.085 # "Anisole C-OCH3" - set type @atom:142 charge -0.335 # "Thiol -SH" - set type @atom:143 charge -0.47 # "Hydrogen Sulfide H2S" - set type @atom:144 charge -0.435 # "Sulfide -S-" - set type @atom:145 charge -0.2175 # "Disulfide -S-S-" - set type @atom:146 charge 0.155 # "Thiol -SH" - set type @atom:147 charge 0.235 # "Hydrogen Sulfide H2S" - set type @atom:148 charge 0.06 # "Thiol -CH2-SH" - set type @atom:149 charge 0.12 # "Thiol >CH-SH" - set type @atom:150 charge 0.18 # "Thiol C-SH" - set type @atom:151 charge 0.0375 # "Methyl Sulfide CH3-SR" - set type @atom:152 charge 0.0975 # "Sulfide RCH2-SR" - set type @atom:153 charge 0.1575 # "Sulfide R2CH-SR" - set type @atom:154 charge 0.2175 # "Sulfide R3C-SR" - set type @atom:155 charge 0.0375 # "Disulfide CH3-S-SR" - set type @atom:156 charge 0.0975 # "Disulfide RCH2-S-SR" - set type @atom:157 charge 0.1575 # "Disulfide R2CH-S-SR" - set type @atom:158 charge 0.2175 # "Disulfide R3C-S-SR" - set type @atom:159 charge 0.0 # "Methanethiol CH3-SH" - set type @atom:160 charge 0.2 # "Benzyl Alcohol -CH2OH" - set type @atom:161 charge 0.26 # "Benzyl Alcohol -CHROH" - set type @atom:162 charge 0.32 # "Benzyl Alcohol -CR2OH" - set type @atom:163 charge -0.055 # "Benzyl Alcohol/Nitrile" - set type @atom:164 charge -0.32 # "Thioanisole -SCH3" - set type @atom:165 charge 0.08 # "RCH2-NH2 & GLY CA" - set type @atom:166 charge 0.14 # "RCHR-NH2 & ALA CA" - set type @atom:167 charge 0.2 # "R3C-NH2 & AIB CA" - set type @atom:168 charge -0.12 # "Chloroalkene Cl-CH=" - set type @atom:169 charge 0.005 # "Chloroalkene Cl-CH=" - set type @atom:170 charge 0.1025 # "Thioanisole C-SCH3" - set type @atom:171 charge 0.14 # "Amide -NH-CHR2" - set type @atom:172 charge 0.2 # "Amide -NH-CR3" - set type @atom:173 charge 0.7 # "Benzophenone C=O" - set type @atom:174 charge 0.565 # "Benzaldehyde C=O" - set type @atom:175 charge 0.585 # "Acetophenone C=O" - set type @atom:176 charge 0.615 # "Benzamide C=O" - set type @atom:177 charge 0.5 # "Amide C=O" - set type @atom:178 charge -0.5 # "Amide C=O" - set type @atom:179 charge -0.76 # "Amide -CO-NH2" - set type @atom:180 charge -0.5 # "Amide -CO-NHR" - set type @atom:181 charge -0.14 # "Amide -CO-NR2" - set type @atom:182 charge 0.38 # "Amide -CO-NH2" - set type @atom:183 charge 0.3 # "Amide -CO-NHR" - set type @atom:184 charge 0.02 # "Amide -NH-CH3" - set type @atom:185 charge -0.11 # "Amide -NR-CH3" - set type @atom:186 charge 0.08 # "Amide -NH-CH2R" - set type @atom:187 charge -0.05 # "Amide -NR-CH2R & PRO CD" - set type @atom:188 charge 0.01 # "Amide -NR-CHR2 & PRO CA" - set type @atom:189 charge 0.142 # "Urea C=O" - set type @atom:190 charge -0.39 # "Urea C=O" - set type @atom:191 charge -0.542 # "Urea -NH2" - set type @atom:192 charge 0.333 # "Urea -NH2" - set type @atom:193 charge -0.49 # "Imide -NH-" - set type @atom:194 charge 0.42 # "Imide C=O" - set type @atom:195 charge -0.42 # "Imide C=O" - set type @atom:196 charge 0.37 # "Imide -NH-" - set type @atom:197 charge 0.06 # "Formimide H-C=O" - set type @atom:198 charge -0.12 # "Imide CH3-CONHCO-" - set type @atom:199 charge -0.06 # "Imide -CH2-CONHCO-" - set type @atom:200 charge 0.0 # "Imide >CH-CONHCO-" - set type @atom:201 charge 0.06 # "Imide C-CONHCO-" - set type @atom:202 charge 0.035 # "Benzonitrile C-CN" - set type @atom:203 charge 0.395 # "Benzonitrile -CN" - set type @atom:204 charge -0.43 # "Benzonitrile -CN" - set type @atom:205 charge 0.18 # "Chlorobenzene C-Cl" - set type @atom:206 charge -0.18 # "Chlorobenzene C-Cl" - set type @atom:207 charge -0.385 # "N-Phenylacetamide N" - set type @atom:208 charge 0.085 # "N-Phenylacetamide N-CA" - set type @atom:209 charge 0.52 # "Carboxylic Acid -COOH" - set type @atom:210 charge -0.44 # "Carboxylic Acid C=O" - set type @atom:211 charge -0.53 # "Carboxylic Acid -OH" - set type @atom:212 charge 0.45 # "Carboxylic Acid -COOH" - set type @atom:213 charge 0.7 # "Carboxylate COO-" - set type @atom:214 charge -0.8 # "Carboxylate COO-" - set type @atom:215 charge -0.28 # "Carboxylate CH3-COO-" - set type @atom:216 charge -0.22 # "Carboxylate RCH2-COO-" - set type @atom:217 charge -0.16 # "Carboxylate R2CH-COO-" - set type @atom:218 charge -0.1 # "Carboxylate R3C-COO-" - set type @atom:219 charge 0.45 # "Aldehyde/Acyl Halide C=O" - set type @atom:220 charge -0.45 # "Aldehyde/Acyl Halide C=O" - set type @atom:221 charge 0.0 # "Aldehyde/Formamide H-C=O" - set type @atom:222 charge 0.47 # "Ketone C=O" - set type @atom:223 charge -0.47 # "Ketone C=O" - set type @atom:224 charge 0.06 # "Acyl H-C-COX" - set type @atom:225 charge 0.04 # "C-Terminal ALA CA" - set type @atom:226 charge -0.02 # "C-Terminal GLY CA" - set type @atom:227 charge 0.1 # "C-Terminal AIB CA" - set type @atom:228 charge -0.09 # "C-Terminal PRO CA" - set type @atom:229 charge -0.4 # "Ammonium NH4+" - set type @atom:230 charge -0.3 # "Ammonium RNH3+" - set type @atom:231 charge 0.0 # "Ammonium R4N+" - set type @atom:232 charge 0.35 # "Ammonium NH4+" - set type @atom:233 charge 0.33 # "Ammonium RNH3+" - set type @atom:234 charge 0.13 # "Ammonium CH3-NH3+" - set type @atom:235 charge 0.19 # "CH3NH3+/N-Term GLY CA" - set type @atom:236 charge 0.25 # "RCH2NH3+/N-Term ALA CA" - set type @atom:237 charge 0.31 # "R3C-NH3+/N-Term AIB CA" - set type @atom:238 charge 0.23 # "N-Terminal PRO CA" - set type @atom:239 charge 0.17 # "N-Terminal PRO CD" - set type @atom:240 charge 0.11 # "Ammonium CH3-NH2R+" - set type @atom:241 charge 0.09 # "GLY Zwitterion CA" - set type @atom:242 charge 0.15 # "ALA Zwitterion CA" - set type @atom:243 charge -0.8 # "Guanidinium -NH2" - set type @atom:244 charge 0.46 # "Guanidinium -NH2" - set type @atom:245 charge 0.64 # "Guanidinium C+" - set type @atom:246 charge -0.7 # "Guanidinium -NHR" - set type @atom:247 charge 0.44 # "Guanidinium -NHR" - set type @atom:248 charge 0.2 # "Me Guanidinium CH3-" - set type @atom:249 charge -0.11 # "Et Guanidinium CH3-" - set type @atom:250 charge 0.19 # "Et Guan -CH2- & ARG CD" - set type @atom:251 charge -0.05 # "Pr Guan -CH2- & ARG CG" - set type @atom:252 charge -0.2 # "Ammonium R2NH2+" - set type @atom:253 charge 0.31 # "Ammonium R2NH2+" - set type @atom:254 charge -0.46 # "Diaminopyridine N1" - set type @atom:255 charge 0.36 # "Diaminopyridine C2" - set type @atom:256 charge -0.85 # "Diaminopyridine -NH2" - set type @atom:257 charge 0.37 # "Diaminopyridine -NH2" - set type @atom:258 charge -0.15 # "Diaminopyridine C3" - set type @atom:259 charge 0.1 # "Diaminopyridine H3" - set type @atom:260 charge -0.04 # "Diaminopyridine C4" - set type @atom:261 charge 0.1 # "Diaminopyridine H4" - set type @atom:262 charge -0.6 # "Uracil & Thymine N1" - set type @atom:263 charge 0.5 # "Uracil & Thymine C2" - set type @atom:264 charge -0.51 # "Uracil & Thymine N3" - set type @atom:265 charge 0.45 # "Uracil & Thymine C4" - set type @atom:266 charge -0.07 # "Uracil & Thymine C5" - set type @atom:267 charge 0.08 # "Uracil & Thymine C6" - set type @atom:268 charge 0.41 # "Uracil & Thymine HN1" - set type @atom:269 charge -0.4 # "Uracil & Thymine O2" - set type @atom:270 charge 0.36 # "Uracil & Thymine HN3" - set type @atom:271 charge -0.42 # "Uracil & Thymine O4" - set type @atom:272 charge 0.1 # "Uracil & Thymine HC5" - set type @atom:273 charge 0.1 # "Uracil & Thymine HC6" - set type @atom:274 charge -0.14 # "Thymine CH3-" - set type @atom:275 charge 0.08 # "Thymine CH3-" - set type @atom:276 charge -0.56 # "Cytosine N1" - set type @atom:277 charge 0.55 # "Cytosine C2" - set type @atom:278 charge -0.54 # "Cytosine N3" - set type @atom:279 charge 0.46 # "Cytosine C4" - set type @atom:280 charge -0.06 # "Cytosine C5" - set type @atom:281 charge 0.1 # "Cytosine C6" - set type @atom:282 charge 0.38 # "Cytosine HN1" - set type @atom:283 charge -0.48 # "Cytosine O2" - set type @atom:284 charge -0.79 # "Cytosine NH2-" - set type @atom:285 charge 0.385 # "Cytosine NH2- (N3)" - set type @atom:286 charge 0.355 # "Cytosine NH2- (C5)" - set type @atom:287 charge 0.1 # "Cytosine HC5" - set type @atom:288 charge 0.1 # "Cytosine HC6" - set type @atom:289 charge -0.53 # "Adenine N1" - set type @atom:290 charge 0.22 # "Adenine C2" - set type @atom:291 charge -0.55 # "Adenine N3" - set type @atom:292 charge 0.38 # "Adenine C4" - set type @atom:293 charge 0.15 # "Adenine C5" - set type @atom:294 charge 0.44 # "Adenine C6" - set type @atom:295 charge -0.49 # "Adenine & Guanine N7" - set type @atom:296 charge 0.2 # "Adenine & Guanine C8" - set type @atom:297 charge -0.5 # "Adenine & Guanine N9" - set type @atom:298 charge 0.2 # "Adenine HC2" - set type @atom:299 charge -0.81 # "Adenine NH2-" - set type @atom:300 charge 0.385 # "Adenine NH2- (N1)" - set type @atom:301 charge 0.355 # "Adenine NH2- (C5)" - set type @atom:302 charge 0.2 # "Adenine & Guanine HC8" - set type @atom:303 charge 0.35 # "Adenine & Guanine HN9" - set type @atom:304 charge -0.56 # "Guanine N1" - set type @atom:305 charge 0.46 # "Guanine C2" - set type @atom:306 charge -0.51 # "Guanine N3" - set type @atom:307 charge 0.34 # "Guanine C4" - set type @atom:308 charge 0.12 # "Guanine C5" - set type @atom:309 charge 0.52 # "Guanine C6" - set type @atom:310 charge 0.38 # "Guanine HN1" - set type @atom:311 charge -0.8 # "Guanine NH2-" - set type @atom:312 charge 0.4 # "Guanine NH2-" - set type @atom:313 charge -0.51 # "Guanine O6" - set type @atom:314 charge -0.01 # "9-Me A & 9-Me-G CH3-" - set type @atom:315 charge 0.12 # "9-Me-A & 9-Me-G CH3-" - set type @atom:316 charge -0.01 # "1-Me-U & 1-Me-T CH3-" - set type @atom:317 charge 0.14 # "1-Me-U & 1-Me-T CH3-" - set type @atom:318 charge -0.01 # "1-Me-Cytosine CH3-" - set type @atom:319 charge 0.13 # "1-Me-Cytosine CH3-" - set type @atom:320 charge -0.64 # "CytosineH+ N1" - set type @atom:321 charge 0.65 # "CytosineH+ C2" - set type @atom:322 charge -0.74 # "CytosineH+ N3" - set type @atom:323 charge 0.66 # "CytosineH+ C4" - set type @atom:324 charge -0.06 # "CytosineH+ C5" - set type @atom:325 charge 0.1 # "CytosineH+ C6" - set type @atom:326 charge 0.49 # "CytosineH+ HN1" - set type @atom:327 charge -0.3 # "CytosineH+ O2" - set type @atom:328 charge 0.48 # "CytosineH+ HN3" - set type @atom:329 charge -0.81 # "CytosineH+ NH2-" - set type @atom:330 charge 0.46 # "CytosineH+ NH2- (N3)" - set type @atom:331 charge 0.43 # "CytosineH+ NH2- (C5)" - set type @atom:332 charge 0.14 # "CytosineH+ HC5" - set type @atom:333 charge 0.14 # "CytosineH+ HC6" - set type @atom:334 charge 0.01 # "1-Me-CytosineH+ CH3-" - set type @atom:335 charge 0.16 # "1-Me-CytosineH+ CH3-" - set type @atom:336 charge 0.78 # "DiMePhosphate P (UA)" - set type @atom:337 charge -0.66 # "DiMePhosphate O=P-O (UA)" - set type @atom:338 charge -0.43 # "DiMePhosphate CH3-O (UA)" - set type @atom:339 charge 0.2 # "DiMePhosphate CH3-O (UA)" - set type @atom:340 charge 0.18 # "Trifluorothymine CF3-" - set type @atom:341 charge -0.06 # "Chloroalkene Cl2-C=" - set type @atom:342 charge 0.12 # "Chloroalkene Cl2-C=" - set type @atom:343 charge -1.0 # "Fluoride Ion F-" - set type @atom:344 charge -1.0 # "Chloride Ion Cl-" - set type @atom:345 charge -1.0 # "Bromide Ion Br-" - set type @atom:346 charge -1.0 # "Iodide Ion I-" - set type @atom:347 charge 1.0 # "Ammonium Ion NH4+ (UA)" - set type @atom:348 charge 1.0 # "Lithium Ion Li+" - set type @atom:349 charge 1.0 # "Sodium Ion Na+" - set type @atom:350 charge 1.0 # "Potassium Ion K+" - set type @atom:351 charge 1.0 # "Rubidium Ion Rb+" - set type @atom:352 charge 1.0 # "Cesium Ion Cs+" - set type @atom:353 charge 2.0 # "Magnesium Ion Mg+2" - set type @atom:354 charge 2.0 # "Calcium Ion Ca+2" - set type @atom:355 charge 2.0 # "Strontium Ion Sr+2" - set type @atom:356 charge 2.0 # "Barium Ion Ba+2" - set type @atom:357 charge -0.4 # "Methyl Thiolate CH3S-" - set type @atom:358 charge 0.1 # "Methyl Thiolate CH3S-" - set type @atom:359 charge -0.9 # "Methyl Thiolate CH3S-" - set type @atom:360 charge -0.2 # "Methoxide CH3O-" - set type @atom:361 charge 0.06 # "Methoxide CH3O-" - set type @atom:362 charge -0.98 # "Methoxide CH3O-" - set type @atom:363 charge -1.07 # "Nitrile Anion CNCH2-" - set type @atom:364 charge 0.19 # "Nitrile Anion CNCH2-" - set type @atom:365 charge 0.51 # "Nitrile Anion CNCH2-" - set type @atom:366 charge -0.82 # "Nitrile Anion CNCH2-" - set type @atom:367 charge -0.3 # "Me Amine Anion CH3NH-" - set type @atom:368 charge 0.07 # "Me Amine Anion CH3NH-" - set type @atom:369 charge -1.31 # "Me Amine Anion CH3NH-" - set type @atom:370 charge 0.4 # "Methyl Amine Anion" - set type @atom:371 charge -0.4 # "Ethyl Anion CH3-CH2-" - set type @atom:372 charge 0.08 # "Ethyl Anion CH3-CH2-" - set type @atom:373 charge 0.0 # "Ethyl Anion CH3-CH2-" - set type @atom:374 charge 0.07 # "Ethyl Anion CH3-CH2-" - set type @atom:375 charge -0.98 # "Ethyl Anion CH3-CH2-" - set type @atom:376 charge -1.3 # "Hydroxide Ion OH-" - set type @atom:377 charge 0.3 # "Hydroxide Ion OH-" - set type @atom:378 charge 2.5 # "Uranyl Ion UO2+" - set type @atom:379 charge -0.25 # "Uranyl Ion UO2+" - set type @atom:380 charge -0.865 # "GTP O-(POn)2" - set type @atom:381 charge 1.62 # "DiMe Phosphate P" - set type @atom:382 charge -0.92 # "DiMe Phosphate O=P-O" - set type @atom:383 charge -0.6 # "DiMe Phosphate CH3-O" - set type @atom:384 charge 0.3 # "DiMe Phosphate CH3-O" - set type @atom:385 charge -0.03 # "DiMe Phosphate CH3-O" - set type @atom:386 charge 1.92 # "Me Phosphate P" - set type @atom:387 charge -1.12 # "Me Phosphate O=PO2" - set type @atom:388 charge -0.7 # "Me Phosphate CH3-O" - set type @atom:389 charge 0.44 # "Me Phosphate CH3-O" - set type @atom:390 charge -0.1 # "Me Phosphate CH3-O" - set type @atom:391 charge 1.62 # "Me MePhosphonate P" - set type @atom:392 charge -0.97 # "Me MePhosphonate O=P-O" - set type @atom:393 charge -0.63 # "Me MePhosphonate CH3-O" - set type @atom:394 charge 0.28 # "Me MePhosphonate CH3-O" - set type @atom:395 charge -0.02 # "Me MePhosphonate CH3-O" - set type @atom:396 charge -0.51 # "Me MePhosphonate CH3-P" - set type @atom:397 charge 0.08 # "Me MePhosphonate CH3-P" - set type @atom:398 charge -0.14 # "Bz MePhosphonate Cipso" - set type @atom:399 charge 0.32 # "Bz MePhosphonate CH3-O" - set type @atom:400 charge 0.02 # "Bz MePhosphonate CH3-O" - set type @atom:401 charge -0.04 # "Me BzPhosphonate Cipso" - set type @atom:402 charge -0.47 # "Me BzPhosphonate CH3-P" - set type @atom:403 charge 0.12 # "Me BzPhosphonate CH3-P" - set type @atom:404 charge 0.14 # "Ph Phosphate Cipso" - set type @atom:405 charge 0.24 # "Barbiturate C6(R2)" - set type @atom:406 charge 0.51 # "Ester -COOR" - set type @atom:407 charge -0.43 # "Ester C=O" - set type @atom:408 charge -0.33 # "Ester CO-O-R" - set type @atom:409 charge 0.16 # "Methyl Ester -OCH3" - set type @atom:410 charge 0.03 # "Ester -OCH<" - set type @atom:411 charge 0.635 # "Benzoic Acid -COOH" - set type @atom:412 charge 0.625 # "Aryl Ester -COOR" - set type @atom:413 charge 0.135 # "Phenyl Ester Cipso" - set type @atom:414 charge -0.215 # "Phenyl Ester -OPh" - set type @atom:415 charge 1.48 # "Sulfonamide -SO2N<" - set type @atom:416 charge -0.68 # "Sulfonamide -SO2N<" - set type @atom:417 charge -0.54 # "Sulfonamide CH3-S" - set type @atom:418 charge 0.18 # "Sulfonamide CH3-S" - set type @atom:419 charge -1.0 # "Sulfonamide -SO2NH2" - set type @atom:420 charge 0.44 # "Sulfonamide -SO2NH2" - set type @atom:421 charge -0.8 # "Sulfonamide -SO2NHR" - set type @atom:422 charge 0.41 # "Sulfonamide -SO2NHR" - set type @atom:423 charge 0.18 # "N-Me Sulfonamide CH3-" - set type @atom:424 charge 0.03 # "N-Me Sulfonamide CH3-" - set type @atom:425 charge 0.39 # "Sulfonamide N-CH2-R" - set type @atom:426 charge -0.06 # "Sulfonamide N-CH2-R" - set type @atom:427 charge -0.18 # "N-Et Sulfonamide CH3-" - set type @atom:428 charge 0.06 # "N-Et Sulfonamide CH3-" - set type @atom:429 charge 0.0 # "Aryl Sulfonamide C-SO2N" - set type @atom:430 charge 0.03 # "Aryl Sulfoxide C-S=O" - set type @atom:431 charge 0.19 # "Et Ester -OCH2R" - set type @atom:432 charge 0.22 # "i-Pr Ester -OCHR2" - set type @atom:433 charge 0.25 # "t-Bu Ester -OCR3" - set type @atom:434 charge 1.374 # "Sulfone R-SO2-R" - set type @atom:435 charge -0.687 # "Sulfone R-SO2-R" - set type @atom:436 charge 0.245 # "Alkyl Aryl Sulfoxide" - set type @atom:437 charge 0.13 # "Dialkyl Sulfoxide" - set type @atom:438 charge -0.42 # "Sulfoxide R-SO-R" - set type @atom:439 charge -0.035 # "Sulfoxide CH3-SO-R" - set type @atom:440 charge 0.025 # "Sulfoxide -CH2-SO-R" - set type @atom:441 charge 0.075 # "TRP CG" - set type @atom:442 charge -0.055 # "TRP CD" - set type @atom:443 charge 0.13 # "TRP CE" - set type @atom:444 charge -0.57 # "TRP NE, HID ND & HIE NE" - set type @atom:445 charge 0.42 # "TRP HNE & HID/HIE HN" - set type @atom:446 charge -0.005 # "HIS CB" - set type @atom:447 charge 0.295 # "HID & HIE CE1" - set type @atom:448 charge -0.015 # "HID CD2 & HIE CG" - set type @atom:449 charge 0.015 # "HID CG & HIE CD2" - set type @atom:450 charge 0.385 # "HIP CE1" - set type @atom:451 charge 0.215 # "HIP CG & CD2" - set type @atom:452 charge -0.49 # "HID NE & HIE ND" - set type @atom:453 charge -0.54 # "HIP ND & NE" - set type @atom:454 charge 0.46 # "HIP HND & HNE" - set type @atom:455 charge -0.115 # "TRP CD1" - set type @atom:456 charge 0.055 # "i-Pr Benzene -CHMe2" - set type @atom:457 charge 0.115 # "t-Bu Benzene -CMe3" - set type @atom:458 charge -0.03 # "Vinyl Ether =CH-OR" - set type @atom:459 charge 0.085 # "Vinyl Ether =CR-OR" - set type @atom:460 charge 0.0 # "Biphenyl C1" - set type @atom:461 charge -0.678 # "Pyridine N" - set type @atom:462 charge 0.473 # "Pyridine C1" - set type @atom:463 charge -0.447 # "Pyridine C2" - set type @atom:464 charge 0.227 # "Pyridine C3" - set type @atom:465 charge 0.012 # "Pyridine H1" - set type @atom:466 charge 0.155 # "Pyridine H2" - set type @atom:467 charge 0.065 # "Pyridine H3" - set type @atom:468 charge -0.468 # "Pyrazine N" - set type @atom:469 charge 0.192 # "Pyrazine CH" - set type @atom:470 charge 0.042 # "Pyrazine CH" - set type @atom:471 charge -0.839 # "Pyrimidine N" - set type @atom:472 charge 0.874 # "Pyrimidine C2" - set type @atom:473 charge 0.653 # "Pyrimidine C4" - set type @atom:474 charge -0.689 # "Pyrimidine C5" - set type @atom:475 charge -0.032 # "Pyrimidine HC2" - set type @atom:476 charge 0.011 # "Pyrimidine HC4" - set type @atom:477 charge 0.197 # "Pyrimidine HC5" - set type @atom:478 charge -0.331 # "Pyridazine N" - set type @atom:479 charge 0.378 # "Pyridazine C3" - set type @atom:480 charge -0.16 # "Pyridazine C4" - set type @atom:481 charge -0.009 # "Pyridazine HC3" - set type @atom:482 charge 0.122 # "Pyridazine HC4" - set type @atom:483 charge -0.239 # "Pyrrole N" - set type @atom:484 charge -0.163 # "Pyrrole C2" - set type @atom:485 charge -0.149 # "Pyrrole C3" - set type @atom:486 charge 0.317 # "Pyrrole HN" - set type @atom:487 charge 0.155 # "Pyrrole HC2" - set type @atom:488 charge 0.118 # "Pyrrole HC3" - set type @atom:489 charge -0.059 # "Pyrazole N1" - set type @atom:490 charge -0.491 # "Pyrazole N2" - set type @atom:491 charge 0.246 # "Pyrazole C3" - set type @atom:492 charge -0.32 # "Pyrazole C4" - set type @atom:493 charge -0.034 # "Pyrazole C5" - set type @atom:494 charge 0.301 # "Pyrazole HN1" - set type @atom:495 charge 0.072 # "Pyrazole HC3" - set type @atom:496 charge 0.15 # "Pyrazole HC4" - set type @atom:497 charge 0.135 # "Pyrazole HC5" - set type @atom:498 charge -0.257 # "Imidazole N1" - set type @atom:499 charge 0.275 # "Imidazole C2" - set type @atom:500 charge -0.563 # "Imidazole N3" - set type @atom:501 charge 0.185 # "Imidazole C4" - set type @atom:502 charge -0.286 # "Imidazole C5" - set type @atom:503 charge 0.306 # "Imidazole HN1" - set type @atom:504 charge 0.078 # "Imidazole HC2" - set type @atom:505 charge 0.075 # "Imidazole HC4" - set type @atom:506 charge 0.187 # "Imidazole HC5" - set type @atom:507 charge -0.19 # "Furan O" - set type @atom:508 charge -0.019 # "Furan C2" - set type @atom:509 charge -0.154 # "Furan C3" - set type @atom:510 charge 0.142 # "Furan HC2" - set type @atom:511 charge 0.126 # "Furan HC3" - set type @atom:512 charge -0.257 # "Oxazole O" - set type @atom:513 charge 0.511 # "Oxazole C2" - set type @atom:514 charge -0.59 # "Oxazole N" - set type @atom:515 charge 0.169 # "Oxazole C4" - set type @atom:516 charge -0.148 # "Oxazole C5" - set type @atom:517 charge 0.043 # "Oxazole HC2" - set type @atom:518 charge 0.091 # "Oxazole HC4" - set type @atom:519 charge 0.181 # "Oxazole HC5" - set type @atom:520 charge -0.122 # "Isoxazole O" - set type @atom:521 charge -0.413 # "Isoxazole N" - set type @atom:522 charge 0.405 # "Isoxazole C3" - set type @atom:523 charge -0.455 # "Isoxazole C4" - set type @atom:524 charge 0.25 # "Isoxazole C5" - set type @atom:525 charge 0.053 # "Isoxazole HC3" - set type @atom:526 charge 0.184 # "Isoxazole HC4" - set type @atom:527 charge 0.098 # "Isoxazole HC5" - set type @atom:528 charge -0.5 # "Indole N1" - set type @atom:529 charge 0.001 # "Indole C2" - set type @atom:530 charge -0.39 # "Indole C3" - set type @atom:531 charge -0.27 # "Indole C4" - set type @atom:532 charge -0.127 # "Indole C5" - set type @atom:533 charge -0.108 # "Indole C6" - set type @atom:534 charge -0.258 # "Indole C7" - set type @atom:535 charge 0.22 # "Indole C8" - set type @atom:536 charge 0.225 # "Indole C9" - set type @atom:537 charge 0.376 # "Indole HN1" - set type @atom:538 charge 0.147 # "Indole HC2" - set type @atom:539 charge 0.172 # "Indole HC3" - set type @atom:540 charge 0.155 # "Indole HC4" - set type @atom:541 charge 0.107 # "Indole HC5" - set type @atom:542 charge 0.11 # "Indole HC6" - set type @atom:543 charge 0.14 # "Indole HC7" - set type @atom:544 charge -0.694 # "Quinoline N1" - set type @atom:545 charge 0.425 # "Quinoline C2" - set type @atom:546 charge -0.359 # "Quinoline C3" - set type @atom:547 charge -0.008 # "Quinoline C4" - set type @atom:548 charge -0.197 # "Quinoline C5" - set type @atom:549 charge -0.112 # "Quinoline C6" - set type @atom:550 charge -0.07 # "Quinoline C7" - set type @atom:551 charge -0.307 # "Quinoline C8" - set type @atom:552 charge 0.563 # "Quinoline C9" - set type @atom:553 charge -0.051 # "Quinoline C10" - set type @atom:554 charge 0.028 # "Quinoline HC2" - set type @atom:555 charge 0.146 # "Quinoline HC3" - set type @atom:556 charge 0.119 # "Quinoline HC4" - set type @atom:557 charge 0.133 # "Quinoline HC5" - set type @atom:558 charge 0.113 # "Quinoline HC6" - set type @atom:559 charge 0.114 # "Quinoline HC7" - set type @atom:560 charge 0.157 # "Quinoline HC8" - set type @atom:561 charge -0.76 # "Purine N1" - set type @atom:562 charge 0.679 # "Purine C2" - set type @atom:563 charge -0.788 # "Purine N3" - set type @atom:564 charge 0.736 # "Purine C4" - set type @atom:565 charge 0.038 # "Purine C5" - set type @atom:566 charge 0.343 # "Purine C6" - set type @atom:567 charge -0.642 # "Purine N7" - set type @atom:568 charge 0.452 # "Purine C8" - set type @atom:569 charge -0.682 # "Purine N9" - set type @atom:570 charge 0.024 # "Purine HC2" - set type @atom:571 charge 0.101 # "Purine HC6" - set type @atom:572 charge 0.086 # "Purine HC8" - set type @atom:573 charge 0.413 # "Purine HN9" - set type @atom:574 charge -0.03 # "Thiazole S" - set type @atom:575 charge 0.242 # "Thiazole C2" - set type @atom:576 charge -0.515 # "Thiazole N" - set type @atom:577 charge 0.228 # "Thiazole C4" - set type @atom:578 charge -0.299 # "Thiazole C5" - set type @atom:579 charge 0.101 # "Thiazole HC2" - set type @atom:580 charge 0.068 # "Thiazole HC4" - set type @atom:581 charge 0.205 # "Thiazole HC5" - set type @atom:582 charge -0.951 # "1,3,5-Triazine N" - set type @atom:583 charge 0.965 # "1,3,5-Triazine CH" - set type @atom:584 charge -0.014 # "1,3,5-Triazine CH" - set type @atom:585 charge 0.13 # "Serotonin C5-OH" - set type @atom:586 charge 0.052 # "Serotonin CH2 on C3" - set type @atom:587 charge -0.599 # "1,10-Phenanthroline N" - set type @atom:588 charge 0.392 # "1,10-Phenanthroline C2" - set type @atom:589 charge -0.348 # "1,10-Phenanthroline C3" - set type @atom:590 charge 0.02 # "1,10-Phenanthroline C4" - set type @atom:591 charge -0.042 # "1,10-Phenanthroline C12" - set type @atom:592 charge 0.347 # "1,10-Phenanthroline C11" - set type @atom:593 charge -0.196 # "1,10-Phenanthroline C5" - set type @atom:594 charge 0.032 # "1,10-Phenanthroline HC2" - set type @atom:595 charge 0.146 # "1,10-Phenanthroline HC3" - set type @atom:596 charge 0.108 # "1,10-Phenanthroline HC4" - set type @atom:597 charge 0.14 # "1,10-Phenanthroline HC5" - set type @atom:598 charge 0.122 # "1-Methylimidazole N1" - set type @atom:599 charge 0.166 # "1-Methylimidazole C2" - set type @atom:600 charge -0.58 # "1-Methylimidazole N3" - set type @atom:601 charge 0.173 # "1-Methylimidazole C4" - set type @atom:602 charge -0.395 # "1-Methylimidazole C5" - set type @atom:603 charge -0.199 # "1-Methylimidazole CH3-" - set type @atom:604 charge 0.118 # "1-Methylimidazole HC2" - set type @atom:605 charge 0.093 # "1-Methylimidazole HC4" - set type @atom:606 charge 0.208 # "1-Methylimidazole HC5" - set type @atom:607 charge 0.098 # "1-Methylimidazole CH3-" - set type @atom:608 charge -0.139 # "1-Et Imidazole RCH2-" - set type @atom:609 charge -0.079 # "1-iPr Imidazole R2CH-" - set type @atom:610 charge 0.099 # "1-MeO-Me-Imidazole CH2" - set type @atom:611 charge -0.168 # "2-Me Pyridine CH3" - set type @atom:612 charge -0.108 # "2-Et Pyridine CH2" - set type @atom:613 charge -0.189 # "3-Me Pyridazine CH3" - set type @atom:614 charge -0.129 # "3-Et Pyridazine CH2" - set type @atom:615 charge -0.169 # "4-Me Pyrimidine CH3" - set type @atom:616 charge -0.109 # "4-Et Pyrimidine CH2" - set type @atom:617 charge -0.138 # "2-Me Pyrazine CH3" - set type @atom:618 charge -0.078 # "2-Et Pyrazine CH2" - set type @atom:619 charge -0.025 # "2-Me Pyrrole CH3" - set type @atom:620 charge 0.035 # "2-Et Pyrrole CH2" - set type @atom:621 charge -0.038 # "2-Me Furan CH3" - set type @atom:622 charge 0.022 # "2-Et Furan CH2" - set type @atom:623 charge -0.334 # "6-Mercaptopurine SH" - set type @atom:624 charge 0.255 # "6-Mercaptopurine SH" - set type @atom:625 charge 0.523 # "6-Mercaptopurine C6" - set type @atom:626 charge 0.5 # "Beta-Lactam N-C=O" - set type @atom:627 charge -0.14 # "Beta-Lactam N-C=O" - set type @atom:628 charge 0.2275 # "Penicillin CH-N" - set type @atom:629 charge 0.14 # "Penicillin CH-CO" - set type @atom:630 charge -0.008 # "3-Me Indole CH3" - set type @atom:631 charge 0.588 # "2-Phenyl Pyridine C2" - set type @atom:632 charge -0.103 # "2-Phenyl Pyridine C2'" - set type @atom:633 charge -0.332 # "2-Phenyl Pyridine C3" - set type @atom:634 charge 0.04 # "2-Phenyl Pyridine C3'" - set type @atom:635 charge 0.342 # "2-Phenyl Pyridine C4" - set type @atom:636 charge -0.05 # "2-Phenyl Pyridine C4'" - set type @atom:637 charge -0.205 # "Diphenyl Thioether S" - set type @atom:638 charge 3.0 # "Actinium Ion Ac+3" - set type @atom:639 charge 4.0 # "Thorium Ion Th+4" - set type @atom:640 charge 3.0 # "Americium Ion Am+3" - set type @atom:641 charge 0.619 # "t-Butyl Cation C+" - set type @atom:642 charge -0.395 # "t-Butyl Cation CH3-" - set type @atom:643 charge 0.174 # "t-Butyl Cation CH3-" - set type @atom:644 charge 3.0 # "Lanthanum Ion La+3" - set type @atom:645 charge 3.0 # "Neodymium Ion Nd+3" - set type @atom:646 charge 3.0 # "Europium Ion Eu+3" - set type @atom:647 charge 3.0 # "Gadolinium Ion Gd+3" - set type @atom:648 charge 3.0 # "Ytterbium Ion Yb+3" - set type @atom:649 charge -0.344 # "Cl..CH3..Cl- Sn2 TS" - set type @atom:650 charge -0.628 # "Cl..CH3..Cl- Sn2 TS" - set type @atom:651 charge 0.2 # "Cl..CH3..Cl- Sn2 TS" - set type @atom:652 charge -0.12 # "Cyclopropane -CH2-" - set type @atom:653 charge -0.06 # "Cyclopropane -CHR-" - set type @atom:654 charge 0.0 # "Cyclopropane -CR2-" - set type @atom:655 charge -0.23 # "Cyclopentadienyl Anion" - set type @atom:656 charge 0.03 # "Cyclopentadienyl Anion" - set type @atom:657 charge -0.099 # "Cyclopentadienyl Radical" - set type @atom:658 charge 0.099 # "Cyclopentadienyl Radical" - set type @atom:659 charge 0.22 # "Fluorobenzene CF" - set type @atom:660 charge -0.22 # "Fluorobenzene CF" - set type @atom:661 charge 0.13 # "Hexafluorobenzene CF" - set type @atom:662 charge -0.13 # "Hexafluorobenzene CF" - set type @atom:663 charge -0.22 # "Bromide -CH2-Br (UA)" - set type @atom:664 charge 0.22 # "Bromide -CH2-Br (UA)" - set type @atom:665 charge 0.15 # "TrifluoroMeBenzene C-CF3" - set type @atom:666 charge 0.45 # "TrifluoroMeBenzene CF3-" - set type @atom:667 charge -0.2 # "TrifluoroMeBenzene CF3-" - set type @atom:668 charge 0.2 # "Difluorobenzene CF" - set type @atom:669 charge -0.2 # "Difluorobenzene CF" - set type @atom:670 charge 0.2 # "Bromobenzene CBr" - set type @atom:671 charge -0.2 # "Bromobenzene CBr" - set type @atom:672 charge 0.1 # "Iodobenzene CI" - set type @atom:673 charge -0.1 # "Iodobenzene CI" - set type @atom:674 charge 0.055 # "cProp/cBut Benzene C-Ar" - set type @atom:675 charge -0.22 # "Thiophenol SH" - set type @atom:676 charge 0.065 # "Thiophenol C-SH" - set type @atom:677 charge 0.013 # "Benzamidine CG" - set type @atom:678 charge -0.106 # "Benzamidine CD" - set type @atom:679 charge -0.09 # "Benzamidine CE" - set type @atom:680 charge -0.119 # "Benzamidine CZ" - set type @atom:681 charge 0.141 # "Benzamidine HCD" - set type @atom:682 charge 0.129 # "Benzamidine HCE" - set type @atom:683 charge 0.827 # "Benzamidine C+" - set type @atom:684 charge -0.885 # "Benzamidine -NH2" - set type @atom:685 charge 0.426 # "Benzamidine H1-N" - set type @atom:686 charge 0.465 # "Benzamidine H2-N" - set type @atom:687 charge 0.119 # "Benzamidine HCG" - set type @atom:688 charge -0.02 # "Neutral MeGdn CH3-" - set type @atom:689 charge 0.04 # "Neutral ARG CD" - set type @atom:690 charge -0.62 # "Neutral ARG NE" - set type @atom:691 charge -0.785 # "Neutral ARG N1 (HN=C)" - set type @atom:692 charge -0.785 # "Neutral ARG N2 (H2N-C)" - set type @atom:693 charge 0.55 # "Neutral ARG CZ (>C=)" - set type @atom:694 charge -0.56 # "Alkyl Nitrile -CN" - set type @atom:695 charge 0.46 # "Alkyl Nitrile -CN" - set type @atom:696 charge -0.08 # "Acetonitrile CH3-CN" - set type @atom:697 charge -0.02 # "Alkyl Nitrile RCH2-CN" - set type @atom:698 charge 0.04 # "Alkyl Nitrile R2CH-CN" - set type @atom:699 charge 0.1 # "Alkyl Nitrile R3C-CN" - set type @atom:700 charge 0.06 # "Alkyl Nitrile H-C-CN" - set type @atom:701 charge 0.54 # "Nitroalkane -NO2" - set type @atom:702 charge -0.37 # "Nitroalkane -NO2" - set type @atom:703 charge 0.02 # "Nitromethane CH3-NO2" - set type @atom:704 charge 0.06 # "Nitroalkane H-C-NO2" - set type @atom:705 charge 0.08 # "Nitroalkane RCH2-NO2" - set type @atom:706 charge 0.14 # "Nitroalkane R2CH-NO2" - set type @atom:707 charge 0.2 # "Nitroalkane R3C-NO2" - set type @atom:708 charge 0.65 # "Nitrobenzene -NO2" - set type @atom:709 charge 0.09 # "Nitrobenzene C-NO2" - set type @atom:710 charge 0.035 # "Benzonitrile -CH2-" - set type @atom:711 charge -0.9 # "Neutral Benzamidine N" - set type @atom:712 charge -0.5 # "Propylene Carbonate C=O" - set type @atom:713 charge 0.86 # "Propylene Carbonate C=O" - set type @atom:714 charge -0.45 # "Propylene Carbonate C-O" - set type @atom:715 charge 0.21 # "Propylene Carbonate CH2" - set type @atom:716 charge 0.16 # "Propylene Carbonate CH" - set type @atom:717 charge -0.1 # "Propylene Carbonate CH3" - set type @atom:718 charge 0.03 # "Propylene Carbonate CH2" - set type @atom:719 charge 0.03 # "Propylene Carbonate CH" - set type @atom:720 charge 0.06 # "Propylene Carbonate CH3" - set type @atom:721 charge -0.78 # "GTP O-(POn)2" - set type @atom:722 charge 0.9684 # "Phosphonium R4P+" - set type @atom:723 charge -0.5081 # "Phosphonium CH3-PR3+" - set type @atom:724 charge -0.008 # "Phosphonium RCH2-PR3+" - set type @atom:725 charge 0.172 # "Phosphonium CH3-PR3+" - set type @atom:726 charge 1.34 # "Hexafluorophosphate Ion" - set type @atom:727 charge -0.39 # "Hexafluorophosphate Ion" - set type @atom:728 charge 0.794 # "Nitrate Ion NO3-" - set type @atom:729 charge -0.598 # "Nitrate Ion NO3-" - set type @atom:730 charge -0.9 # "Amine RNH2" - set type @atom:731 charge -0.78 # "Amine R2NH" - set type @atom:732 charge -0.63 # "Amine R3N" - set type @atom:733 charge 0.0 # "Amine CH3-NH2" - set type @atom:734 charge 0.02 # "Amine CH3-NHR" - set type @atom:735 charge 0.03 # "Amine CH3-NR2" - set type @atom:736 charge 0.06 # "Amine RCH2-NH2" - set type @atom:737 charge 0.08 # "Amine RCH2-NHR" - set type @atom:738 charge 0.09 # "Amine RCH2-NR2" - set type @atom:739 charge 0.36 # "Amine RNH2" - set type @atom:740 charge 0.38 # "Amine R2NH" - set type @atom:741 charge 0.06 # "Amine H-C-N" - set type @atom:742 charge 0.12 # "Amine R2CH-NH2" - set type @atom:743 charge 0.18 # "Amine R3C-NH2" - set type @atom:744 charge 0.14 # "Amine R2CH-NHR" - set type @atom:745 charge 0.15 # "Amine R2CH-NR2" - set type @atom:746 charge 0.18 # "Aniline C-NH2" - set type @atom:747 charge 0.2 # "N-Me Aniline C-NHR" - set type @atom:748 charge 0.21 # "N-DiMe Aniline C-NR2" - set type @atom:749 charge 0.115 # "Benzyl Amine -CH2NH2" - set type @atom:750 charge 0.175 # "Benzyl Amine -CHRNH2" - set type @atom:751 charge 0.235 # "Benzyl Amine -CR2NH2" - set type @atom:752 charge 0.195 # "Benzyl Ether -CH2OR" - set type @atom:753 charge 0.1525 # "Benzyl Sulfide -CH2SH" - set type @atom:754 charge 0.135 # "Benzyl Amine -CH2NHR" - set type @atom:755 charge -0.21 # "Alkyne HCC-" - set type @atom:756 charge 0.2 # "Alkyne HCC-" - set type @atom:757 charge 0.01 # "Alkyne RCCH R w/ 2/3 H" - set type @atom:758 charge 0.01 # "Alkyne RCCH R w/ 1 H" - set type @atom:759 charge 0.01 # "Alkyne RCCH R w/ O H/Ph" - set type @atom:760 charge 0.06 # "Alkyne H-C-CC-" - set type @atom:761 charge 0.45 # "A & G Sugar C1'" - set type @atom:762 charge 0.48 # "C Sugar C1'" - set type @atom:763 charge 0.51 # "U & T Sugar C1'" - set type @atom:764 charge -0.655 # "Sugar O5'" - set type @atom:765 charge 0.39 # "Sugar H3' (-OH)" - set type @atom:766 charge -0.5 # "A & G Nucleoside N9" - set type @atom:767 charge -0.56 # "C Nucleoside N1" - set type @atom:768 charge -0.6 # "U & T Nucleoside N1" - set type @atom:769 charge 0.0 # "Alkyne RCCR" - set type @atom:770 charge -0.1 # "Ammonium R3NH+" - set type @atom:771 charge 0.29 # "Ammonium R3NH+" - set type @atom:772 charge 0.09 # "Ammonium CH3-NHR2+" - set type @atom:773 charge 0.15 # "Ammonium RCH2-NHR2+" - set type @atom:774 charge 0.21 # "Ammonium R2CH-NHR2+" - set type @atom:775 charge 0.27 # "Ammonium R3C-NHR2+" - set type @atom:776 charge 0.096 # "2-Phenyl Furan C2" - set type @atom:777 charge -0.039 # "2-Phenyl Furan C3" - set type @atom:778 charge 0.027 # "2-Phenyl Furan C2'" - set type @atom:779 charge 0.011 # "2-Phenyl Furan C3'" - set type @atom:780 charge 0.074 # "GLY Zwitterion HA" - set type @atom:781 charge -0.029 # "GLY Zwitterion CA" - set type @atom:782 charge 0.7 # "GLY Zwitterion C" - set type @atom:783 charge -0.352 # "GLY Zwitterion N" - set type @atom:784 charge -0.709 # "GLY Zwitterion O" - set type @atom:785 charge 0.317 # "GLY Zwitterion HN" - set type @atom:786 charge -0.22 # "Alkyl Fluoride C-F" - set type @atom:787 charge 0.02 # "Alkyl Fluoride RCH2-F" - set type @atom:788 charge 0.1 # "Alkyl Fluoride H-C-F" - set type @atom:789 charge 0.12 # "Alkyl Fluoride R2CH-F" - set type @atom:790 charge 0.22 # "Alkyl Fluoride R3C-F" - set type @atom:791 charge 0.36 # "Perfluoroalkane CF3-" - set type @atom:792 charge 0.24 # "Perfluoroalkane -CF2-" - set type @atom:793 charge 0.12 # "Perfluoroalkane >CF-" - set type @atom:794 charge 0.48 # "Tetrafluoromethane CF4" - set type @atom:795 charge -0.12 # "Perfluoroalkane C-F" - set type @atom:796 charge 0.25 # "DifluoroMeBenzene -CHF2" - set type @atom:797 charge 0.15 # "DifluoroMeBenzene -CHF2" - set type @atom:798 charge -0.08 # "Fluoroacetate FCH2-COO-" - set type @atom:799 charge -0.106 # "Chloroacetate ClCH2-COO-" - set type @atom:800 charge -0.2 # "Alkyl Chloride C-Cl" - set type @atom:801 charge -0.006 # "Alkyl Chloride RCH2-Cl" - set type @atom:802 charge 0.103 # "Alkyl Chloride H-C-Cl" - set type @atom:803 charge 0.097 # "Alkyl Chloride R2CH-Cl" - set type @atom:804 charge 0.2 # "Alkyl Chloride R3C-Cl" - set type @atom:805 charge -0.2 # "Alkyl Bromide C-Br" - set type @atom:806 charge -0.006 # "Alkyl Bromide RCH2-Br" - set type @atom:807 charge 0.103 # "Alkyl Bromide H-C-Br" - set type @atom:808 charge 0.097 # "Alkyl Bromide R2CH-Br" - set type @atom:809 charge 0.2 # "Alkyl Bromide R3C-Br" - set type @atom:810 charge -0.08 # "Acyl Fluoride F-C=O" - set type @atom:811 charge -0.08 # "Acyl Chloride Cl-C=O" - set type @atom:812 charge -0.08 # "Acyl Bromide Br-C=O" - set type @atom:813 charge 0.1 # "Trifluoroanisole C-OCF3" - set type @atom:814 charge -0.25 # "Trifluoroanisole -OCF3" - set type @atom:815 charge 0.6 # "Trifluoroanisole -OCF3" - set type @atom:816 charge -0.15 # "Trifluoroanisole -OCF3" - set type @atom:817 charge -0.025 # "N-Me,N-PhAcetamide N" - set type @atom:818 charge -0.045 # "N-Me,N-PhAcetamide Cipso" - set type @atom:819 charge 0.145 # "Benzyl Amine -CH2NR2" - set type @atom:820 charge 0.888 # "Alkyl Hydroxamic Acid C" - set type @atom:821 charge 1.003 # "Aryl Hydroxamic Acid C" - set type @atom:822 charge -0.658 # "Hydroxamic Acid C=O" - set type @atom:823 charge -0.634 # "Hydroxamic Acid N" - set type @atom:824 charge 0.411 # "Hydroxamic Acid HN" - set type @atom:825 charge -0.442 # "Hydroxamic Acid OH" - set type @atom:826 charge 0.435 # "Hydroxamic Acid OH" - set type @atom:827 charge 0.225 # "Benzyl Ether -CHROR" - set type @atom:828 charge 0.255 # "Benzyl Ether -CR2OR" - set type @atom:829 charge -0.034 # "3-Phenyl Pyrrole C3" - set type @atom:830 charge 0.003 # "3-Phenyl Pyrrole C3'" - set type @atom:831 charge 0.3 # "4-Phenyl Imidazole C4" - set type @atom:832 charge -0.04 # "4-Phenyl Imidazole C4'" - set type @atom:833 charge -0.0575 # "Diphenylmethane Cipso" - set type @atom:834 charge 2.0 # "Zinc Ion Zn+2" - set type @atom:835 charge -0.07 # "Alkyl Iodide RCH2-I" - set type @atom:836 charge 0.03 # "Alkyl Iodide R2CH-I" - set type @atom:837 charge 0.13 # "Alkyl Iodide R3C-I" - set type @atom:838 charge -0.13 # "Alkyl Iodide C-I" - set type @atom:839 charge 0.1 # "Alkyl Iodide H-C-I" - set type @atom:840 charge -0.685 # "N-Ph Sulfonamide -NHPh" - set type @atom:841 charge 0.155 # "N-Ph Sulfonamide Cipso" - set type @atom:842 charge -0.1 # "Benzoate C-COO-" - set type @atom:843 charge -0.427 # "N-Phenyl Urea N" - set type @atom:844 charge 0.218 # "N-Phenyl Urea Cipso" - set type @atom:845 charge 0.6 # "Tertiary Amide -CO-NR2" - set type @atom:846 charge -0.6 # "Tertiary Amide -CO-NR2" - set type @atom:847 charge -0.36 # "Tertiary Amide -CO-NR2" - set type @atom:848 charge 0.0 # "Tertiary Amide -NRCH3" - set type @atom:849 charge 0.06 # "Tertiary Amide -NRCH2R" - set type @atom:850 charge 0.12 # "Tertiary Amide -NRCHR2" - set type @atom:851 charge 0.18 # "Tertiary Amide -NRCR3" - set type @atom:852 charge 0.06 # "Tertiary Amide H-C-N" - set type @atom:853 charge 0.57 # "Tertiary Formamide C=O" - set type @atom:854 charge -0.57 # "Tertiary Formamide C=O" - set type @atom:855 charge 0.0 # "Tertiary Formamide H-C=O" - set type @atom:856 charge 0.02 # "B2-Peptide CA" - set type @atom:857 charge -0.04 # "B3-Peptide CA Main/N-Ter" - set type @atom:858 charge 0.0 # "B3-Pep CB GLY Main/C-Ter" - set type @atom:859 charge 0.06 # "B3-Pep CB ALA Main/C-Ter" - set type @atom:860 charge -0.07 # "B3-Pep CB PRO Main/C-Ter" - set type @atom:861 charge -0.14 # "B3-Peptide CA C-Ter" - set type @atom:862 charge 0.17 # "B3-Peptide CB ALA N-Ter" - set type @atom:863 charge 0.11 # "B3-Peptide CB GLY N-Ter" - set type @atom:864 charge 0.15 # "B3-Peptide CB PRO N-Ter" - set type @atom:865 charge 0.17 # "B3-Peptide CE PRO N-Ter" - set type @atom:866 charge 1.0 # "Alkyl Silane R4Si" - set type @atom:867 charge 0.85 # "Alkyl Silane R3SiH" - set type @atom:868 charge 0.7 # "Alkyl Silane R2SiH2" - set type @atom:869 charge 0.55 # "Alkyl Silane RSiH3" - set type @atom:870 charge -0.1 # "Alkyl Silane H-C-Si" - set type @atom:871 charge -0.43 # "Methyl Silane CH3-Si" - set type @atom:872 charge -0.37 # "Alkyl Silane RCH2-Si" - set type @atom:873 charge -0.31 # "Alkyl Silane R2CH-Si" - set type @atom:874 charge -0.25 # "Alkyl Silane R3C-Si" - set type @atom:875 charge -1.0 # "Fluoride Ion (GBSA)" - set type @atom:876 charge -1.0 # "Chloride Ion (GBSA)" - set type @atom:877 charge -1.0 # "Bromide Ion (GBSA)" - set type @atom:878 charge -1.0 # "Iodide Ion (GBSA)" - set type @atom:879 charge 1.0 # "Lithium Ion (GBSA)" - set type @atom:880 charge 1.0 # "Sodium Ion (GBSA)" - set type @atom:881 charge 1.0 # "Potassium Ion (GBSA)" - set type @atom:882 charge 1.0 # "Rubidium Ion (GBSA)" - set type @atom:883 charge 1.0 # "Cesium Ion (GBSA)" - set type @atom:884 charge 2.0 # "Magnesium Ion (GBSA)" - set type @atom:885 charge 2.0 # "Calcium Ion (GBSA)" - set type @atom:886 charge 2.0 # "Strontium Ion (GBSA)" - set type @atom:887 charge 2.0 # "Barium Ion (GBSA)" - set type @atom:888 charge -0.05 # "Ammonium CH3-NR3+" - set type @atom:889 charge 0.05 # "Ammonium RCH2-NR3+" - set type @atom:890 charge 0.15 # "Ammonium R2CH-NR3+" - set type @atom:891 charge 0.25 # "Ammonium R3C-NR3+" - set type @atom:892 charge 0.1 # "Ammonium CH3-NR3+" - set type @atom:893 charge 0.115 # "Anilinium Ar-NR3+" - set type @atom:894 charge 0.135 # "Anilinium C-NR3+" - set type @atom:895 charge 0.015 # "Anilinium Ar-NHR2+" - set type @atom:896 charge 0.155 # "Anilinium C-NHR2+" - set type @atom:897 charge 0.0 # "Triene R2-C= (mid C=C)" - set type @atom:898 charge -0.115 # "Triene RH-C= (mid C=C)" - set type @atom:899 charge 0.15 # "Allene/Ketene H-C=C=X" - set type @atom:900 charge -0.25 # "Allene/Ketene H2C=C=X" - set type @atom:901 charge -0.1 # "Allene/Ketene HRC=C=X" - set type @atom:902 charge 0.05 # "Allene/Ketene R2C=C=X" - set type @atom:903 charge -0.1 # "Allene =C=" - set type @atom:904 charge 0.2 # "Ketene =C=" - set type @atom:905 charge -0.25 # "Ketene C=O" - set type @atom:906 charge 0.088 # "N-Me-HIS CB" - } #(end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 18.998 - @atom:2 14.027 - @atom:3 12.011 - @atom:4 15.999 - @atom:5 15.999 - @atom:6 15.035 - @atom:7 1.008 - @atom:8 16.043 - @atom:9 15.035 - @atom:10 15.035 - @atom:11 15.035 - @atom:12 15.035 - @atom:13 14.027 - @atom:14 14.027 - @atom:15 13.019 - @atom:16 13.019 - @atom:17 13.019 - @atom:18 12.011 - @atom:19 12.011 - @atom:20 15.999 - @atom:21 1.008 - @atom:22 15.035 - @atom:23 14.027 - @atom:24 32.06 - @atom:25 32.06 - @atom:26 32.06 - @atom:27 32.06 - @atom:28 1.008 - @atom:29 1.008 - @atom:30 15.035 - @atom:31 14.027 - @atom:32 15.035 - @atom:33 14.027 - @atom:34 15.035 - @atom:35 14.027 - @atom:36 14.007 - @atom:37 12.011 - @atom:38 15.035 - @atom:39 13.019 - @atom:40 12.011 - @atom:41 15.999 - @atom:42 15.035 - @atom:43 14.027 - @atom:44 14.027 - @atom:45 35.453 - @atom:46 12.011 - @atom:47 35.453 - @atom:48 12.011 - @atom:49 35.453 - @atom:50 32.06 - @atom:51 15.999 - @atom:52 15.035 - @atom:53 15.999 - @atom:54 14.007 - @atom:55 12.011 - @atom:56 15.035 - @atom:57 1.0 - @atom:58 4.003 - @atom:59 20.179 - @atom:60 39.948 - @atom:61 83.8 - @atom:62 131.3 - @atom:63 15.999 - @atom:64 1.008 - @atom:65 15.999 - @atom:66 1.008 - @atom:67 1e-30 - @atom:68 15.999 - @atom:69 1.008 - @atom:70 15.999 - @atom:71 1.008 - @atom:72 1e-30 - @atom:73 15.999 - @atom:74 1.008 - @atom:75 1e-30 - @atom:76 15.999 - 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@atom:833 12.011 - @atom:834 1e-30 - @atom:835 12.011 - @atom:836 12.011 - @atom:837 12.011 - @atom:838 126.905 - @atom:839 1.008 - @atom:840 14.007 - @atom:841 12.011 - @atom:842 12.011 - @atom:843 14.007 - @atom:844 12.011 - @atom:845 12.011 - @atom:846 15.999 - @atom:847 14.007 - @atom:848 12.011 - @atom:849 12.011 - @atom:850 12.011 - @atom:851 12.011 - @atom:852 1.008 - @atom:853 12.011 - @atom:854 15.999 - @atom:855 1.008 - @atom:856 12.011 - @atom:857 12.011 - @atom:858 12.011 - @atom:859 12.011 - @atom:860 12.011 - @atom:861 12.011 - @atom:862 12.011 - @atom:863 12.011 - @atom:864 12.011 - @atom:865 12.011 - @atom:866 28.086 - @atom:867 28.086 - @atom:868 28.086 - @atom:869 28.086 - @atom:870 1.008 - @atom:871 12.011 - @atom:872 12.011 - @atom:873 12.011 - @atom:874 12.011 - @atom:875 18.998 - @atom:876 35.453 - @atom:877 79.904 - @atom:878 126.905 - @atom:879 6.941 - @atom:880 22.99 - @atom:881 39.098 - @atom:882 85.468 - @atom:883 132.905 - @atom:884 24.305 - @atom:885 40.08 - @atom:886 87.62 - @atom:887 137.33 - @atom:888 12.011 - @atom:889 12.011 - @atom:890 12.011 - @atom:891 12.011 - @atom:892 1.008 - @atom:893 14.007 - @atom:894 12.011 - @atom:895 14.007 - @atom:896 12.011 - @atom:897 12.011 - @atom:898 12.011 - @atom:899 1.008 - @atom:900 12.011 - @atom:901 12.011 - @atom:902 12.011 - @atom:903 12.011 - @atom:904 12.011 - @atom:905 15.999 - @atom:906 12.011 - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using abovee are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_b001_a001_d001_i001 } - replace{ @atom:2 @atom:2_b002_a002_d002_i002 } - replace{ @atom:3 @atom:3_b003_a003_d003_i003 } - replace{ @atom:4 @atom:4_b004_a004_d004_i004 } - replace{ @atom:5 @atom:5_b005_a005_d005_i005 } - replace{ @atom:6 @atom:6_b006_a006_d006_i006 } - replace{ @atom:7 @atom:7_b007_a007_d007_i007 } - replace{ @atom:8 @atom:8_b008_a008_d008_i008 } - replace{ @atom:9 @atom:9_b006_a006_d006_i006 } - replace{ @atom:10 @atom:10_b006_a006_d006_i006 } - replace{ @atom:11 @atom:11_b006_a006_d006_i006 } - replace{ @atom:12 @atom:12_b006_a006_d006_i006 } - replace{ @atom:13 @atom:13_b002_a002_d002_i002 } - replace{ @atom:14 @atom:14_b009_a009_d009_i009 } - replace{ @atom:15 @atom:15_b010_a010_d010_i010 } - replace{ @atom:16 @atom:16_b011_a011_d011_i011 } - replace{ @atom:17 @atom:17_b012_a012_d012_i012 } - replace{ @atom:18 @atom:18_b013_a013_d013_i013 } - replace{ @atom:19 @atom:19_b014_a014_d014_i014 } - replace{ @atom:20 @atom:20_b005_a005_d005_i005 } - replace{ @atom:21 @atom:21_b007_a007_d007_i007 } - replace{ @atom:22 @atom:22_b006_a006_d006_i006 } - replace{ @atom:23 @atom:23_b002_a002_d002_i002 } - replace{ @atom:24 @atom:24_b015_a015_d015_i015 } - replace{ @atom:25 @atom:25_b015_a015_d015_i015 } - replace{ @atom:26 @atom:26_b016_a016_d016_i016 } - replace{ @atom:27 @atom:27_b016_a016_d016_i016 } - replace{ @atom:28 @atom:28_b017_a017_d017_i017 } - replace{ @atom:29 @atom:29_b017_a017_d017_i017 } - replace{ @atom:30 @atom:30_b006_a006_d006_i006 } - replace{ @atom:31 @atom:31_b002_a002_d002_i002 } - replace{ @atom:32 @atom:32_b006_a006_d006_i006 } - replace{ @atom:33 @atom:33_b002_a002_d002_i002 } - replace{ @atom:34 @atom:34_b006_a006_d006_i006 } - replace{ @atom:35 @atom:35_b002_a002_d002_i002 } - replace{ @atom:36 @atom:36_b018_a018_d018_i018 } - replace{ @atom:37 @atom:37_b019_a019_d019_i019 } - replace{ @atom:38 @atom:38_b006_a006_d006_i006 } - replace{ @atom:39 @atom:39_b010_a010_d010_i010 } - replace{ @atom:40 @atom:40_b013_a013_d013_i013 } - replace{ @atom:41 @atom:41_b020_a020_d020_i020 } - replace{ @atom:42 @atom:42_b006_a006_d006_i006 } - replace{ @atom:43 @atom:43_b002_a002_d002_i002 } - replace{ @atom:44 @atom:44_b002_a002_d002_i002 } - replace{ @atom:45 @atom:45_b021_a021_d021_i021 } - replace{ @atom:46 @atom:46_b010_a010_d010_i010 } - replace{ @atom:47 @atom:47_b021_a021_d021_i021 } - replace{ @atom:48 @atom:48_b013_a013_d013_i013 } - replace{ @atom:49 @atom:49_b021_a021_d021_i021 } - replace{ @atom:50 @atom:50_b022_a022_d022_i022 } - replace{ @atom:51 @atom:51_b023_a023_d023_i023 } - replace{ @atom:52 @atom:52_b006_a006_d006_i006 } - replace{ @atom:53 @atom:53_b004_a004_d004_i004 } - replace{ @atom:54 @atom:54_b024_a024_d024_i024 } - replace{ @atom:55 @atom:55_b003_a003_d003_i003 } - replace{ @atom:56 @atom:56_b006_a006_d006_i006 } - replace{ @atom:57 @atom:57_b025_a025_d025_i025 } - replace{ @atom:58 @atom:58_b026_a026_d026_i026 } - replace{ @atom:59 @atom:59_b027_a027_d027_i027 } - replace{ @atom:60 @atom:60_b028_a028_d028_i028 } - replace{ @atom:61 @atom:61_b029_a029_d029_i029 } - replace{ @atom:62 @atom:62_b030_a030_d030_i030 } - replace{ @atom:63 @atom:63_b031_a031_d031_i031 } - replace{ @atom:64 @atom:64_b032_a032_d032_i032 } - replace{ @atom:65 @atom:65_b031_a031_d031_i031 } - replace{ @atom:66 @atom:66_b032_a032_d032_i032 } - replace{ @atom:67 @atom:67_b033_a033_d033_i033 } - replace{ @atom:68 @atom:68_b034_a034_d034_i034 } - replace{ @atom:69 @atom:69_b035_a035_d035_i035 } - replace{ @atom:70 @atom:70_b036_a036_d036_i036 } - replace{ @atom:71 @atom:71_b037_a037_d037_i037 } - replace{ @atom:72 @atom:72_b038_a038_d038_i038 } - replace{ @atom:73 @atom:73_b039_a039_d039_i039 } - replace{ @atom:74 @atom:74_b040_a040_d040_i040 } - replace{ @atom:75 @atom:75_b041_a041_d041_i041 } - replace{ @atom:76 @atom:76_b042_a042_d042_i042 } - replace{ @atom:77 @atom:77_b043_a043_d043_i043 } - replace{ @atom:78 @atom:78_b044_a044_d044_i044 } - replace{ @atom:79 @atom:79_b045_a045_d045_i045 } - replace{ @atom:80 @atom:80_b013_a013_d013_i013 } - replace{ @atom:81 @atom:81_b013_a013_d013_i013 } - replace{ @atom:82 @atom:82_b013_a013_d013_i013 } - replace{ @atom:83 @atom:83_b013_a013_d013_i013 } - replace{ @atom:84 @atom:84_b013_a013_d013_i013 } - replace{ @atom:85 @atom:85_b046_a046_d046_i046 } - replace{ @atom:86 @atom:86_b047_a047_d047_i047 } - replace{ @atom:87 @atom:87_b047_a047_d047_i047 } - replace{ @atom:88 @atom:88_b047_a047_d047_i047 } - replace{ @atom:89 @atom:89_b046_a046_d046_i046 } - replace{ @atom:90 @atom:90_b048_a048_d048_i048 } - replace{ @atom:91 @atom:91_b049_a049_d049_i049 } - replace{ @atom:92 @atom:92_b048_a048_d048_i048 } - replace{ @atom:93 @atom:93_b013_a013_d013_i013 } - replace{ @atom:94 @atom:94_b013_a013_d013_i013 } - replace{ @atom:95 @atom:95_b050_a050_d050_i050 } - replace{ @atom:96 @atom:96_b005_a005_d005_i005 } - replace{ @atom:97 @atom:97_b007_a007_d007_i007 } - replace{ @atom:98 @atom:98_b046_a046_d046_i046 } - replace{ @atom:99 @atom:99_b013_a013_d013_i013 } - replace{ @atom:100 @atom:100_b013_a013_d013_i013 } - replace{ @atom:101 @atom:101_b013_a013_d013_i013 } - replace{ @atom:102 @atom:102_b013_a013_d013_i013 } - replace{ @atom:103 @atom:103_b013_a013_d013_i013 } - replace{ @atom:104 @atom:104_b005_a005_d005_i005 } - replace{ @atom:105 @atom:105_b007_a007_d007_i007 } - replace{ @atom:106 @atom:106_b001_a001_d001_i001 } - replace{ @atom:107 @atom:107_b046_a046_d046_i046 } - replace{ @atom:108 @atom:108_b048_a048_d048_i048 } - replace{ @atom:109 @atom:109_b005_a005_d005_i005 } - replace{ @atom:110 @atom:110_b007_a007_d007_i007 } - replace{ @atom:111 @atom:111_b005_a005_d005_i005 } - replace{ @atom:112 @atom:112_b007_a007_d007_i007 } - replace{ @atom:113 @atom:113_b005_a005_d005_i005 } - replace{ @atom:114 @atom:114_b007_a007_d007_i007 } - replace{ @atom:115 @atom:115_b013_a013_d013_i013 } - replace{ @atom:116 @atom:116_b013_a013_d013_i013 } - replace{ @atom:117 @atom:117_b013_a013_d013_i013 } - replace{ @atom:118 @atom:118_b046_a046_d046_i046 } - replace{ @atom:119 @atom:119_b020_a020_d020_i020 } - replace{ @atom:120 @atom:120_b050_a050_d050_i050 } - replace{ @atom:121 @atom:121_b020_a020_d020_i020 } - replace{ @atom:122 @atom:122_b020_a020_d020_i020 } - replace{ @atom:123 @atom:123_b013_a013_d013_i013 } - replace{ @atom:124 @atom:124_b013_a013_d013_i013 } - replace{ @atom:125 @atom:125_b013_a013_d013_i013 } - replace{ @atom:126 @atom:126_b013_a013_d013_i013 } - replace{ @atom:127 @atom:127_b046_a046_d046_i046 } - replace{ @atom:128 @atom:128_b020_a020_d020_i020 } - replace{ @atom:129 @atom:129_b005_a005_d005_i005 } - replace{ @atom:130 @atom:130_b007_a007_d007_i007 } - replace{ @atom:131 @atom:131_b051_a051_d051_i051 } - replace{ @atom:132 @atom:132_b046_a046_d046_i046 } - replace{ @atom:133 @atom:133_b051_a051_d051_i051 } - replace{ @atom:134 @atom:134_b046_a046_d046_i046 } - replace{ @atom:135 @atom:135_b051_a051_d051_i051 } - replace{ @atom:136 @atom:136_b046_a046_d046_i046 } - replace{ @atom:137 @atom:137_b051_a051_d051_i051 } - replace{ @atom:138 @atom:138_b046_a046_d046_i046 } - replace{ @atom:139 @atom:139_b051_a051_d051_i051 } - replace{ @atom:140 @atom:140_b051_a051_d051_i051 } - replace{ @atom:141 @atom:141_b048_a048_d048_i048 } - replace{ @atom:142 @atom:142_b015_a015_d015_i015 } - replace{ @atom:143 @atom:143_b015_a015_d015_i015 } - replace{ @atom:144 @atom:144_b016_a016_d016_i016 } - replace{ @atom:145 @atom:145_b016_a016_d016_i016 } - replace{ @atom:146 @atom:146_b017_a017_d017_i017 } - replace{ @atom:147 @atom:147_b017_a017_d017_i017 } - replace{ @atom:148 @atom:148_b013_a013_d013_i013 } - replace{ @atom:149 @atom:149_b013_a013_d013_i013 } - replace{ @atom:150 @atom:150_b013_a013_d013_i013 } - replace{ @atom:151 @atom:151_b013_a013_d013_i013 } - replace{ @atom:152 @atom:152_b013_a013_d013_i013 } - replace{ @atom:153 @atom:153_b013_a013_d013_i013 } - replace{ @atom:154 @atom:154_b013_a013_d013_i013 } - replace{ @atom:155 @atom:155_b013_a013_d013_i013 } - replace{ @atom:156 @atom:156_b013_a013_d013_i013 } - replace{ @atom:157 @atom:157_b013_a013_d013_i013 } - replace{ @atom:158 @atom:158_b013_a013_d013_i013 } - replace{ @atom:159 @atom:159_b013_a013_d013_i013 } - replace{ @atom:160 @atom:160_b013_a013_d013_i013 } - replace{ @atom:161 @atom:161_b013_a013_d013_i013 } - replace{ @atom:162 @atom:162_b013_a013_d013_i013 } - replace{ @atom:163 @atom:163_b048_a048_d048_i048 } - replace{ @atom:164 @atom:164_b016_a016_d016_i016 } - replace{ @atom:165 @atom:165_b013_a013_d013_i013 } - replace{ @atom:166 @atom:166_b013_a013_d013_i013 } - replace{ @atom:167 @atom:167_b013_a013_d013_i013 } - replace{ @atom:168 @atom:168_b021_a021_d021_i021 } - replace{ @atom:169 @atom:169_b047_a047_d047_i047 } - replace{ @atom:170 @atom:170_b048_a048_d048_i048 } - replace{ @atom:171 @atom:171_b013_a013_d013_i013 } - replace{ @atom:172 @atom:172_b013_a013_d013_i013 } - replace{ @atom:173 @atom:173_b003_a003_d003_i003 } - replace{ @atom:174 @atom:174_b003_a003_d003_i003 } - replace{ @atom:175 @atom:175_b003_a003_d003_i003 } - replace{ @atom:176 @atom:176_b003_a003_d003_i003 } - replace{ @atom:177 @atom:177_b003_a003_d003_i003 } - replace{ @atom:178 @atom:178_b004_a004_d004_i004 } - replace{ @atom:179 @atom:179_b024_a024_d024_i024 } - replace{ @atom:180 @atom:180_b024_a024_d024_i024 } - replace{ @atom:181 @atom:181_b024_a024_d024_i024 } - replace{ @atom:182 @atom:182_b045_a045_d045_i045 } - replace{ @atom:183 @atom:183_b045_a045_d045_i045 } - replace{ @atom:184 @atom:184_b013_a013_d013_i013 } - replace{ @atom:185 @atom:185_b013_a013_d013_i013 } - replace{ @atom:186 @atom:186_b013_a013_d013_i013 } - replace{ @atom:187 @atom:187_b013_a013_d013_i013 } - replace{ @atom:188 @atom:188_b013_a013_d013_i013 } - replace{ @atom:189 @atom:189_b003_a003_d003_i003 } - replace{ @atom:190 @atom:190_b004_a004_d004_i004 } - replace{ @atom:191 @atom:191_b024_a024_d024_i024 } - replace{ @atom:192 @atom:192_b045_a045_d045_i045 } - replace{ @atom:193 @atom:193_b024_a024_d024_i024 } - replace{ @atom:194 @atom:194_b003_a003_d003_i003 } - replace{ @atom:195 @atom:195_b004_a004_d004_i004 } - replace{ @atom:196 @atom:196_b045_a045_d045_i045 } - replace{ @atom:197 @atom:197_b046_a046_d046_i046 } - replace{ @atom:198 @atom:198_b013_a013_d013_i013 } - replace{ @atom:199 @atom:199_b013_a013_d013_i013 } - replace{ @atom:200 @atom:200_b013_a013_d013_i013 } - replace{ @atom:201 @atom:201_b013_a013_d013_i013 } - replace{ @atom:202 @atom:202_b048_a048_d048_i048 } - replace{ @atom:203 @atom:203_b019_a019_d019_i019 } - replace{ @atom:204 @atom:204_b018_a018_d018_i018 } - replace{ @atom:205 @atom:205_b048_a048_d048_i048 } - replace{ @atom:206 @atom:206_b021_a021_d021_i021 } - replace{ @atom:207 @atom:207_b024_a024_d024_i024 } - replace{ @atom:208 @atom:208_b048_a048_d048_i048 } - replace{ @atom:209 @atom:209_b003_a003_d003_i003 } - replace{ @atom:210 @atom:210_b004_a004_d004_i004 } - replace{ @atom:211 @atom:211_b005_a005_d005_i005 } - replace{ @atom:212 @atom:212_b007_a007_d007_i007 } - replace{ @atom:213 @atom:213_b003_a003_d003_i003 } - replace{ @atom:214 @atom:214_b052_a052_d052_i052 } - replace{ @atom:215 @atom:215_b013_a013_d013_i013 } - replace{ @atom:216 @atom:216_b013_a013_d013_i013 } - replace{ @atom:217 @atom:217_b013_a013_d013_i013 } - replace{ @atom:218 @atom:218_b013_a013_d013_i013 } - replace{ @atom:219 @atom:219_b003_a003_d003_i003 } - replace{ @atom:220 @atom:220_b004_a004_d004_i004 } - replace{ @atom:221 @atom:221_b046_a046_d046_i046 } - replace{ @atom:222 @atom:222_b003_a003_d003_i003 } - replace{ @atom:223 @atom:223_b004_a004_d004_i004 } - replace{ @atom:224 @atom:224_b046_a046_d046_i046 } - replace{ @atom:225 @atom:225_b013_a013_d013_i013 } - replace{ @atom:226 @atom:226_b013_a013_d013_i013 } - replace{ @atom:227 @atom:227_b013_a013_d013_i013 } - replace{ @atom:228 @atom:228_b013_a013_d013_i013 } - replace{ @atom:229 @atom:229_b053_a053_d053_i053 } - replace{ @atom:230 @atom:230_b053_a053_d053_i053 } - replace{ @atom:231 @atom:231_b053_a053_d053_i053 } - replace{ @atom:232 @atom:232_b054_a054_d054_i054 } - replace{ @atom:233 @atom:233_b054_a054_d054_i054 } - replace{ @atom:234 @atom:234_b013_a013_d013_i013 } - replace{ @atom:235 @atom:235_b013_a013_d013_i013 } - replace{ @atom:236 @atom:236_b013_a013_d013_i013 } - replace{ @atom:237 @atom:237_b013_a013_d013_i013 } - replace{ @atom:238 @atom:238_b013_a013_d013_i013 } - replace{ @atom:239 @atom:239_b013_a013_d013_i013 } - replace{ @atom:240 @atom:240_b013_a013_d013_i013 } - replace{ @atom:241 @atom:241_b013_a013_d013_i013 } - replace{ @atom:242 @atom:242_b013_a013_d013_i013 } - replace{ @atom:243 @atom:243_b055_a055_d055_i055 } - replace{ @atom:244 @atom:244_b054_a054_d054_i054 } - replace{ @atom:245 @atom:245_b048_a048_d048_i048 } - replace{ @atom:246 @atom:246_b055_a055_d055_i055 } - replace{ @atom:247 @atom:247_b054_a054_d054_i054 } - replace{ @atom:248 @atom:248_b013_a013_d013_i013 } - replace{ @atom:249 @atom:249_b013_a013_d013_i013 } - replace{ @atom:250 @atom:250_b013_a013_d013_i013 } - replace{ @atom:251 @atom:251_b013_a013_d013_i013 } - replace{ @atom:252 @atom:252_b053_a053_d053_i053 } - replace{ @atom:253 @atom:253_b054_a054_d054_i054 } - replace{ @atom:254 @atom:254_b056_a056_d056_i056 } - replace{ @atom:255 @atom:255_b048_a048_d048_i048 } - replace{ @atom:256 @atom:256_b055_a055_d055_i055 } - replace{ @atom:257 @atom:257_b045_a045_d045_i045 } - replace{ @atom:258 @atom:258_b048_a048_d048_i048 } - replace{ @atom:259 @atom:259_b049_a049_d049_i049 } - replace{ @atom:260 @atom:260_b048_a048_d048_i048 } - replace{ @atom:261 @atom:261_b049_a049_d049_i049 } - replace{ @atom:262 @atom:262_b057_a057_d057_i057 } - replace{ @atom:263 @atom:263_b003_a003_d003_i003 } - replace{ @atom:264 @atom:264_b057_a057_d057_i057 } - replace{ @atom:265 @atom:265_b003_a003_d003_i003 } - replace{ @atom:266 @atom:266_b047_a047_d047_i047 } - replace{ @atom:267 @atom:267_b047_a047_d047_i047 } - replace{ @atom:268 @atom:268_b045_a045_d045_i045 } - replace{ @atom:269 @atom:269_b004_a004_d004_i004 } - replace{ @atom:270 @atom:270_b045_a045_d045_i045 } - replace{ @atom:271 @atom:271_b004_a004_d004_i004 } - replace{ @atom:272 @atom:272_b046_a046_d046_i046 } - replace{ @atom:273 @atom:273_b046_a046_d046_i046 } - replace{ @atom:274 @atom:274_b013_a013_d013_i013 } - replace{ @atom:275 @atom:275_b046_a046_d046_i046 } - replace{ @atom:276 @atom:276_b057_a057_d057_i057 } - replace{ @atom:277 @atom:277_b003_a003_d003_i003 } - replace{ @atom:278 @atom:278_b056_a056_d056_i056 } - replace{ @atom:279 @atom:279_b048_a048_d048_i048 } - replace{ @atom:280 @atom:280_b047_a047_d047_i047 } - replace{ @atom:281 @atom:281_b047_a047_d047_i047 } - replace{ @atom:282 @atom:282_b045_a045_d045_i045 } - replace{ @atom:283 @atom:283_b004_a004_d004_i004 } - replace{ @atom:284 @atom:284_b055_a055_d055_i055 } - replace{ @atom:285 @atom:285_b045_a045_d045_i045 } - replace{ @atom:286 @atom:286_b045_a045_d045_i045 } - replace{ @atom:287 @atom:287_b046_a046_d046_i046 } - replace{ @atom:288 @atom:288_b058_a058_d058_i058 } - replace{ @atom:289 @atom:289_b056_a056_d056_i056 } - replace{ @atom:290 @atom:290_b059_a059_d059_i059 } - replace{ @atom:291 @atom:291_b056_a056_d056_i056 } - replace{ @atom:292 @atom:292_b060_a060_d060_i060 } - replace{ @atom:293 @atom:293_b060_a060_d060_i060 } - replace{ @atom:294 @atom:294_b048_a048_d048_i048 } - replace{ @atom:295 @atom:295_b061_a061_d061_i061 } - replace{ @atom:296 @atom:296_b062_a062_d062_i062 } - replace{ @atom:297 @atom:297_b057_a057_d057_i057 } - replace{ @atom:298 @atom:298_b063_a063_d063_i063 } - replace{ @atom:299 @atom:299_b055_a055_d055_i055 } - replace{ @atom:300 @atom:300_b045_a045_d045_i045 } - replace{ @atom:301 @atom:301_b045_a045_d045_i045 } - replace{ @atom:302 @atom:302_b063_a063_d063_i063 } - replace{ @atom:303 @atom:303_b045_a045_d045_i045 } - replace{ @atom:304 @atom:304_b057_a057_d057_i057 } - replace{ @atom:305 @atom:305_b048_a048_d048_i048 } - replace{ @atom:306 @atom:306_b056_a056_d056_i056 } - replace{ @atom:307 @atom:307_b060_a060_d060_i060 } - replace{ @atom:308 @atom:308_b060_a060_d060_i060 } - replace{ @atom:309 @atom:309_b003_a003_d003_i003 } - replace{ @atom:310 @atom:310_b045_a045_d045_i045 } - replace{ @atom:311 @atom:311_b055_a055_d055_i055 } - replace{ @atom:312 @atom:312_b045_a045_d045_i045 } - replace{ @atom:313 @atom:313_b004_a004_d004_i004 } - replace{ @atom:314 @atom:314_b013_a013_d013_i013 } - replace{ @atom:315 @atom:315_b046_a046_d046_i046 } - replace{ @atom:316 @atom:316_b013_a013_d013_i013 } - replace{ @atom:317 @atom:317_b046_a046_d046_i046 } - replace{ @atom:318 @atom:318_b013_a013_d013_i013 } - replace{ @atom:319 @atom:319_b046_a046_d046_i046 } - replace{ @atom:320 @atom:320_b057_a057_d057_i057 } - replace{ @atom:321 @atom:321_b003_a003_d003_i003 } - replace{ @atom:322 @atom:322_b057_a057_d057_i057 } - replace{ @atom:323 @atom:323_b048_a048_d048_i048 } - replace{ @atom:324 @atom:324_b047_a047_d047_i047 } - replace{ @atom:325 @atom:325_b047_a047_d047_i047 } - replace{ @atom:326 @atom:326_b045_a045_d045_i045 } - replace{ @atom:327 @atom:327_b004_a004_d004_i004 } - replace{ @atom:328 @atom:328_b045_a045_d045_i045 } - replace{ @atom:329 @atom:329_b055_a055_d055_i055 } - replace{ @atom:330 @atom:330_b045_a045_d045_i045 } - replace{ @atom:331 @atom:331_b045_a045_d045_i045 } - replace{ @atom:332 @atom:332_b049_a049_d049_i049 } - replace{ @atom:333 @atom:333_b058_a058_d058_i058 } - replace{ @atom:334 @atom:334_b013_a013_d013_i013 } - replace{ @atom:335 @atom:335_b046_a046_d046_i046 } - replace{ @atom:336 @atom:336_b064_a064_d064_i064 } - replace{ @atom:337 @atom:337_b052_a052_d052_i052 } - replace{ @atom:338 @atom:338_b020_a020_d020_i020 } - replace{ @atom:339 @atom:339_b013_a013_d013_i013 } - replace{ @atom:340 @atom:340_b047_a047_d047_i047 } - replace{ @atom:341 @atom:341_b021_a021_d021_i021 } - replace{ @atom:342 @atom:342_b047_a047_d047_i047 } - replace{ @atom:343 @atom:343_b001_a001_d001_i001 } - replace{ @atom:344 @atom:344_b021_a021_d021_i021 } - replace{ @atom:345 @atom:345_b065_a065_d065_i065 } - replace{ @atom:346 @atom:346_b066_a066_d066_i066 } - replace{ @atom:347 @atom:347_b067_a067_d067_i067 } - replace{ @atom:348 @atom:348_b068_a068_d068_i068 } - replace{ @atom:349 @atom:349_b069_a069_d069_i069 } - replace{ @atom:350 @atom:350_b070_a070_d070_i070 } - replace{ @atom:351 @atom:351_b071_a071_d071_i071 } - replace{ @atom:352 @atom:352_b072_a072_d072_i072 } - replace{ @atom:353 @atom:353_b073_a073_d073_i073 } - replace{ @atom:354 @atom:354_b074_a074_d074_i074 } - replace{ @atom:355 @atom:355_b075_a075_d075_i075 } - replace{ @atom:356 @atom:356_b076_a076_d076_i076 } - replace{ @atom:357 @atom:357_b006_a006_d006_i006 } - replace{ @atom:358 @atom:358_b046_a046_d046_i046 } - replace{ @atom:359 @atom:359_b015_a015_d015_i015 } - replace{ @atom:360 @atom:360_b006_a006_d006_i006 } - replace{ @atom:361 @atom:361_b046_a046_d046_i046 } - replace{ @atom:362 @atom:362_b005_a005_d005_i005 } - replace{ @atom:363 @atom:363_b013_a013_d013_i013 } - replace{ @atom:364 @atom:364_b046_a046_d046_i046 } - replace{ @atom:365 @atom:365_b019_a019_d019_i019 } - replace{ @atom:366 @atom:366_b018_a018_d018_i018 } - replace{ @atom:367 @atom:367_b006_a006_d006_i006 } - replace{ @atom:368 @atom:368_b046_a046_d046_i046 } - replace{ @atom:369 @atom:369_b053_a053_d053_i053 } - replace{ @atom:370 @atom:370_b045_a045_d045_i045 } - replace{ @atom:371 @atom:371_b006_a006_d006_i006 } - replace{ @atom:372 @atom:372_b046_a046_d046_i046 } - replace{ @atom:373 @atom:373_b013_a013_d013_i013 } - replace{ @atom:374 @atom:374_b046_a046_d046_i046 } - replace{ @atom:375 @atom:375_b033_a033_d033_i033 } - replace{ @atom:376 @atom:376_b005_a005_d005_i005 } - replace{ @atom:377 @atom:377_b007_a007_d007_i007 } - replace{ @atom:378 @atom:378_b077_a077_d077_i077 } - replace{ @atom:379 @atom:379_b078_a078_d078_i078 } - replace{ @atom:380 @atom:380_b020_a020_d020_i020 } - replace{ @atom:381 @atom:381_b064_a064_d064_i064 } - replace{ @atom:382 @atom:382_b052_a052_d052_i052 } - replace{ @atom:383 @atom:383_b020_a020_d020_i020 } - replace{ @atom:384 @atom:384_b013_a013_d013_i013 } - replace{ @atom:385 @atom:385_b046_a046_d046_i046 } - replace{ @atom:386 @atom:386_b064_a064_d064_i064 } - replace{ @atom:387 @atom:387_b052_a052_d052_i052 } - replace{ @atom:388 @atom:388_b020_a020_d020_i020 } - replace{ @atom:389 @atom:389_b013_a013_d013_i013 } - replace{ @atom:390 @atom:390_b046_a046_d046_i046 } - replace{ @atom:391 @atom:391_b064_a064_d064_i064 } - replace{ @atom:392 @atom:392_b052_a052_d052_i052 } - replace{ @atom:393 @atom:393_b020_a020_d020_i020 } - replace{ @atom:394 @atom:394_b013_a013_d013_i013 } - replace{ @atom:395 @atom:395_b046_a046_d046_i046 } - replace{ @atom:396 @atom:396_b013_a013_d013_i013 } - replace{ @atom:397 @atom:397_b046_a046_d046_i046 } - replace{ @atom:398 @atom:398_b048_a048_d048_i048 } - replace{ @atom:399 @atom:399_b013_a013_d013_i013 } - replace{ @atom:400 @atom:400_b046_a046_d046_i046 } - replace{ @atom:401 @atom:401_b048_a048_d048_i048 } - replace{ @atom:402 @atom:402_b013_a013_d013_i013 } - replace{ @atom:403 @atom:403_b046_a046_d046_i046 } - replace{ @atom:404 @atom:404_b048_a048_d048_i048 } - replace{ @atom:405 @atom:405_b013_a013_d013_i013 } - replace{ @atom:406 @atom:406_b003_a003_d003_i003 } - replace{ @atom:407 @atom:407_b004_a004_d004_i004 } - replace{ @atom:408 @atom:408_b020_a020_d020_i020 } - replace{ @atom:409 @atom:409_b013_a013_d013_i013 } - replace{ @atom:410 @atom:410_b046_a046_d046_i046 } - replace{ @atom:411 @atom:411_b003_a003_d003_i003 } - replace{ @atom:412 @atom:412_b003_a003_d003_i003 } - replace{ @atom:413 @atom:413_b048_a048_d048_i048 } - replace{ @atom:414 @atom:414_b020_a020_d020_i020 } - replace{ @atom:415 @atom:415_b079_a079_d079_i079 } - replace{ @atom:416 @atom:416_b023_a023_d023_i023 } - replace{ @atom:417 @atom:417_b013_a013_d013_i013 } - replace{ @atom:418 @atom:418_b046_a046_d046_i046 } - replace{ @atom:419 @atom:419_b024_a024_d024_i024 } - replace{ @atom:420 @atom:420_b045_a045_d045_i045 } - replace{ @atom:421 @atom:421_b024_a024_d024_i024 } - replace{ @atom:422 @atom:422_b045_a045_d045_i045 } - replace{ @atom:423 @atom:423_b013_a013_d013_i013 } - replace{ @atom:424 @atom:424_b046_a046_d046_i046 } - replace{ @atom:425 @atom:425_b013_a013_d013_i013 } - replace{ @atom:426 @atom:426_b046_a046_d046_i046 } - replace{ @atom:427 @atom:427_b013_a013_d013_i013 } - replace{ @atom:428 @atom:428_b046_a046_d046_i046 } - replace{ @atom:429 @atom:429_b048_a048_d048_i048 } - replace{ @atom:430 @atom:430_b048_a048_d048_i048 } - replace{ @atom:431 @atom:431_b013_a013_d013_i013 } - replace{ @atom:432 @atom:432_b013_a013_d013_i013 } - replace{ @atom:433 @atom:433_b013_a013_d013_i013 } - replace{ @atom:434 @atom:434_b079_a079_d079_i079 } - replace{ @atom:435 @atom:435_b023_a023_d023_i023 } - replace{ @atom:436 @atom:436_b022_a022_d022_i022 } - replace{ @atom:437 @atom:437_b022_a022_d022_i022 } - replace{ @atom:438 @atom:438_b023_a023_d023_i023 } - replace{ @atom:439 @atom:439_b013_a013_d013_i013 } - replace{ @atom:440 @atom:440_b013_a013_d013_i013 } - replace{ @atom:441 @atom:441_b080_a080_d080_i080 } - replace{ @atom:442 @atom:442_b060_a060_d060_i060 } - replace{ @atom:443 @atom:443_b081_a081_d081_i081 } - replace{ @atom:444 @atom:444_b057_a057_d057_i057 } - replace{ @atom:445 @atom:445_b045_a045_d045_i045 } - replace{ @atom:446 @atom:446_b013_a013_d013_i013 } - replace{ @atom:447 @atom:447_b082_a082_d082_i082 } - replace{ @atom:448 @atom:448_b083_a083_d083_i083 } - replace{ @atom:449 @atom:449_b084_a084_d084_i084 } - replace{ @atom:450 @atom:450_b082_a082_d082_i082 } - replace{ @atom:451 @atom:451_b085_a085_d085_i085 } - replace{ @atom:452 @atom:452_b061_a061_d061_i061 } - replace{ @atom:453 @atom:453_b057_a057_d057_i057 } - replace{ @atom:454 @atom:454_b045_a045_d045_i045 } - replace{ @atom:455 @atom:455_b084_a084_d084_i084 } - replace{ @atom:456 @atom:456_b013_a013_d013_i013 } - replace{ @atom:457 @atom:457_b013_a013_d013_i013 } - replace{ @atom:458 @atom:458_b047_a047_d047_i047 } - replace{ @atom:459 @atom:459_b047_a047_d047_i047 } - replace{ @atom:460 @atom:460_b086_a086_d086_i086 } - replace{ @atom:461 @atom:461_b056_a056_d056_i056 } - replace{ @atom:462 @atom:462_b048_a048_d048_i048 } - replace{ @atom:463 @atom:463_b048_a048_d048_i048 } - replace{ @atom:464 @atom:464_b048_a048_d048_i048 } - replace{ @atom:465 @atom:465_b049_a049_d049_i049 } - replace{ @atom:466 @atom:466_b049_a049_d049_i049 } - replace{ @atom:467 @atom:467_b049_a049_d049_i049 } - replace{ @atom:468 @atom:468_b056_a056_d056_i056 } - replace{ @atom:469 @atom:469_b048_a048_d048_i048 } - replace{ @atom:470 @atom:470_b049_a049_d049_i049 } - replace{ @atom:471 @atom:471_b056_a056_d056_i056 } - replace{ @atom:472 @atom:472_b059_a059_d059_i059 } - replace{ @atom:473 @atom:473_b048_a048_d048_i048 } - replace{ @atom:474 @atom:474_b048_a048_d048_i048 } - replace{ @atom:475 @atom:475_b049_a049_d049_i049 } - replace{ @atom:476 @atom:476_b049_a049_d049_i049 } - replace{ @atom:477 @atom:477_b049_a049_d049_i049 } - replace{ @atom:478 @atom:478_b056_a056_d056_i056 } - replace{ @atom:479 @atom:479_b048_a048_d048_i048 } - replace{ @atom:480 @atom:480_b048_a048_d048_i048 } - replace{ @atom:481 @atom:481_b049_a049_d049_i049 } - replace{ @atom:482 @atom:482_b049_a049_d049_i049 } - replace{ @atom:483 @atom:483_b057_a057_d057_i057 } - replace{ @atom:484 @atom:484_b084_a084_d084_i084 } - replace{ @atom:485 @atom:485_b087_a087_d087_i087 } - replace{ @atom:486 @atom:486_b045_a045_d045_i045 } - replace{ @atom:487 @atom:487_b049_a049_d049_i049 } - replace{ @atom:488 @atom:488_b049_a049_d049_i049 } - replace{ @atom:489 @atom:489_b057_a057_d057_i057 } - replace{ @atom:490 @atom:490_b061_a061_d061_i061 } - replace{ @atom:491 @atom:491_b088_a088_d088_i088 } - replace{ @atom:492 @atom:492_b087_a087_d087_i087 } - replace{ @atom:493 @atom:493_b084_a084_d084_i084 } - replace{ @atom:494 @atom:494_b045_a045_d045_i045 } - replace{ @atom:495 @atom:495_b049_a049_d049_i049 } - replace{ @atom:496 @atom:496_b049_a049_d049_i049 } - replace{ @atom:497 @atom:497_b049_a049_d049_i049 } - replace{ @atom:498 @atom:498_b057_a057_d057_i057 } - replace{ @atom:499 @atom:499_b082_a082_d082_i082 } - replace{ @atom:500 @atom:500_b061_a061_d061_i061 } - replace{ @atom:501 @atom:501_b083_a083_d083_i083 } - replace{ @atom:502 @atom:502_b084_a084_d084_i084 } - replace{ @atom:503 @atom:503_b045_a045_d045_i045 } - replace{ @atom:504 @atom:504_b049_a049_d049_i049 } - replace{ @atom:505 @atom:505_b049_a049_d049_i049 } - replace{ @atom:506 @atom:506_b049_a049_d049_i049 } - replace{ @atom:507 @atom:507_b020_a020_d020_i020 } - replace{ @atom:508 @atom:508_b084_a084_d084_i084 } - replace{ @atom:509 @atom:509_b087_a087_d087_i087 } - replace{ @atom:510 @atom:510_b049_a049_d049_i049 } - replace{ @atom:511 @atom:511_b049_a049_d049_i049 } - replace{ @atom:512 @atom:512_b020_a020_d020_i020 } - replace{ @atom:513 @atom:513_b082_a082_d082_i082 } - replace{ @atom:514 @atom:514_b061_a061_d061_i061 } - replace{ @atom:515 @atom:515_b083_a083_d083_i083 } - replace{ @atom:516 @atom:516_b084_a084_d084_i084 } - replace{ @atom:517 @atom:517_b049_a049_d049_i049 } - replace{ @atom:518 @atom:518_b049_a049_d049_i049 } - replace{ @atom:519 @atom:519_b049_a049_d049_i049 } - replace{ @atom:520 @atom:520_b020_a020_d020_i020 } - replace{ @atom:521 @atom:521_b061_a061_d061_i061 } - replace{ @atom:522 @atom:522_b088_a088_d088_i088 } - replace{ @atom:523 @atom:523_b087_a087_d087_i087 } - replace{ @atom:524 @atom:524_b084_a084_d084_i084 } - replace{ @atom:525 @atom:525_b049_a049_d049_i049 } - replace{ @atom:526 @atom:526_b049_a049_d049_i049 } - replace{ @atom:527 @atom:527_b049_a049_d049_i049 } - replace{ @atom:528 @atom:528_b057_a057_d057_i057 } - replace{ @atom:529 @atom:529_b084_a084_d084_i084 } - replace{ @atom:530 @atom:530_b087_a087_d087_i087 } - replace{ @atom:531 @atom:531_b048_a048_d048_i048 } - replace{ @atom:532 @atom:532_b048_a048_d048_i048 } - replace{ @atom:533 @atom:533_b048_a048_d048_i048 } - replace{ @atom:534 @atom:534_b048_a048_d048_i048 } - replace{ @atom:535 @atom:535_b081_a081_d081_i081 } - replace{ @atom:536 @atom:536_b060_a060_d060_i060 } - replace{ @atom:537 @atom:537_b045_a045_d045_i045 } - replace{ @atom:538 @atom:538_b049_a049_d049_i049 } - replace{ @atom:539 @atom:539_b049_a049_d049_i049 } - replace{ @atom:540 @atom:540_b049_a049_d049_i049 } - replace{ @atom:541 @atom:541_b049_a049_d049_i049 } - replace{ @atom:542 @atom:542_b049_a049_d049_i049 } - replace{ @atom:543 @atom:543_b049_a049_d049_i049 } - replace{ @atom:544 @atom:544_b056_a056_d056_i056 } - replace{ @atom:545 @atom:545_b048_a048_d048_i048 } - replace{ @atom:546 @atom:546_b048_a048_d048_i048 } - replace{ @atom:547 @atom:547_b048_a048_d048_i048 } - replace{ @atom:548 @atom:548_b048_a048_d048_i048 } - replace{ @atom:549 @atom:549_b048_a048_d048_i048 } - replace{ @atom:550 @atom:550_b048_a048_d048_i048 } - replace{ @atom:551 @atom:551_b048_a048_d048_i048 } - replace{ @atom:552 @atom:552_b048_a048_d048_i048 } - replace{ @atom:553 @atom:553_b048_a048_d048_i048 } - replace{ @atom:554 @atom:554_b049_a049_d049_i049 } - replace{ @atom:555 @atom:555_b049_a049_d049_i049 } - replace{ @atom:556 @atom:556_b049_a049_d049_i049 } - replace{ @atom:557 @atom:557_b049_a049_d049_i049 } - replace{ @atom:558 @atom:558_b049_a049_d049_i049 } - replace{ @atom:559 @atom:559_b049_a049_d049_i049 } - replace{ @atom:560 @atom:560_b049_a049_d049_i049 } - replace{ @atom:561 @atom:561_b056_a056_d056_i056 } - replace{ @atom:562 @atom:562_b059_a059_d059_i059 } - replace{ @atom:563 @atom:563_b056_a056_d056_i056 } - replace{ @atom:564 @atom:564_b060_a060_d060_i060 } - replace{ @atom:565 @atom:565_b060_a060_d060_i060 } - replace{ @atom:566 @atom:566_b048_a048_d048_i048 } - replace{ @atom:567 @atom:567_b061_a061_d061_i061 } - replace{ @atom:568 @atom:568_b062_a062_d062_i062 } - replace{ @atom:569 @atom:569_b057_a057_d057_i057 } - replace{ @atom:570 @atom:570_b049_a049_d049_i049 } - replace{ @atom:571 @atom:571_b049_a049_d049_i049 } - replace{ @atom:572 @atom:572_b049_a049_d049_i049 } - replace{ @atom:573 @atom:573_b045_a045_d045_i045 } - replace{ @atom:574 @atom:574_b016_a016_d016_i016 } - replace{ @atom:575 @atom:575_b082_a082_d082_i082 } - replace{ @atom:576 @atom:576_b061_a061_d061_i061 } - replace{ @atom:577 @atom:577_b083_a083_d083_i083 } - replace{ @atom:578 @atom:578_b084_a084_d084_i084 } - replace{ @atom:579 @atom:579_b049_a049_d049_i049 } - replace{ @atom:580 @atom:580_b049_a049_d049_i049 } - replace{ @atom:581 @atom:581_b049_a049_d049_i049 } - replace{ @atom:582 @atom:582_b056_a056_d056_i056 } - replace{ @atom:583 @atom:583_b059_a059_d059_i059 } - replace{ @atom:584 @atom:584_b049_a049_d049_i049 } - replace{ @atom:585 @atom:585_b048_a048_d048_i048 } - replace{ @atom:586 @atom:586_b013_a013_d013_i013 } - replace{ @atom:587 @atom:587_b056_a056_d056_i056 } - replace{ @atom:588 @atom:588_b048_a048_d048_i048 } - replace{ @atom:589 @atom:589_b048_a048_d048_i048 } - replace{ @atom:590 @atom:590_b048_a048_d048_i048 } - replace{ @atom:591 @atom:591_b048_a048_d048_i048 } - replace{ @atom:592 @atom:592_b048_a048_d048_i048 } - replace{ @atom:593 @atom:593_b048_a048_d048_i048 } - replace{ @atom:594 @atom:594_b049_a049_d049_i049 } - replace{ @atom:595 @atom:595_b049_a049_d049_i049 } - replace{ @atom:596 @atom:596_b049_a049_d049_i049 } - replace{ @atom:597 @atom:597_b049_a049_d049_i049 } - replace{ @atom:598 @atom:598_b057_a057_d057_i057 } - replace{ @atom:599 @atom:599_b082_a082_d082_i082 } - replace{ @atom:600 @atom:600_b061_a061_d061_i061 } - replace{ @atom:601 @atom:601_b083_a083_d083_i083 } - replace{ @atom:602 @atom:602_b084_a084_d084_i084 } - replace{ @atom:603 @atom:603_b013_a013_d013_i013 } - replace{ @atom:604 @atom:604_b049_a049_d049_i049 } - replace{ @atom:605 @atom:605_b049_a049_d049_i049 } - replace{ @atom:606 @atom:606_b049_a049_d049_i049 } - replace{ @atom:607 @atom:607_b046_a046_d046_i046 } - replace{ @atom:608 @atom:608_b013_a013_d013_i013 } - replace{ @atom:609 @atom:609_b013_a013_d013_i013 } - replace{ @atom:610 @atom:610_b013_a013_d013_i013 } - replace{ @atom:611 @atom:611_b013_a013_d013_i013 } - replace{ @atom:612 @atom:612_b013_a013_d013_i013 } - replace{ @atom:613 @atom:613_b013_a013_d013_i013 } - replace{ @atom:614 @atom:614_b013_a013_d013_i013 } - replace{ @atom:615 @atom:615_b013_a013_d013_i013 } - replace{ @atom:616 @atom:616_b013_a013_d013_i013 } - replace{ @atom:617 @atom:617_b013_a013_d013_i013 } - replace{ @atom:618 @atom:618_b013_a013_d013_i013 } - replace{ @atom:619 @atom:619_b013_a013_d013_i013 } - replace{ @atom:620 @atom:620_b013_a013_d013_i013 } - replace{ @atom:621 @atom:621_b013_a013_d013_i013 } - replace{ @atom:622 @atom:622_b013_a013_d013_i013 } - replace{ @atom:623 @atom:623_b015_a015_d015_i015 } - replace{ @atom:624 @atom:624_b017_a017_d017_i017 } - replace{ @atom:625 @atom:625_b048_a048_d048_i048 } - replace{ @atom:626 @atom:626_b089_a089_d089_i089 } - replace{ @atom:627 @atom:627_b090_a090_d090_i090 } - replace{ @atom:628 @atom:628_b091_a091_d091_i091 } - replace{ @atom:629 @atom:629_b091_a091_d091_i091 } - replace{ @atom:630 @atom:630_b013_a013_d013_i013 } - replace{ @atom:631 @atom:631_b086_a086_d086_i086 } - replace{ @atom:632 @atom:632_b086_a086_d086_i086 } - replace{ @atom:633 @atom:633_b086_a086_d086_i086 } - replace{ @atom:634 @atom:634_b086_a086_d086_i086 } - replace{ @atom:635 @atom:635_b086_a086_d086_i086 } - replace{ @atom:636 @atom:636_b086_a086_d086_i086 } - replace{ @atom:637 @atom:637_b016_a016_d016_i016 } - replace{ @atom:638 @atom:638_b092_a092_d092_i092 } - replace{ @atom:639 @atom:639_b093_a093_d093_i093 } - replace{ @atom:640 @atom:640_b094_a094_d094_i094 } - replace{ @atom:641 @atom:641_b095_a095_d095_i095 } - replace{ @atom:642 @atom:642_b013_a013_d013_i013 } - replace{ @atom:643 @atom:643_b046_a046_d046_i046 } - replace{ @atom:644 @atom:644_b096_a096_d096_i096 } - replace{ @atom:645 @atom:645_b097_a097_d097_i097 } - replace{ @atom:646 @atom:646_b098_a098_d098_i098 } - replace{ @atom:647 @atom:647_b099_a099_d099_i099 } - replace{ @atom:648 @atom:648_b100_a100_d100_i100 } - replace{ @atom:649 @atom:649_b047_a047_d047_i047 } - replace{ @atom:650 @atom:650_b021_a021_d021_i021 } - replace{ @atom:651 @atom:651_b046_a046_d046_i046 } - replace{ @atom:652 @atom:652_b091_a091_d091_i091 } - replace{ @atom:653 @atom:653_b091_a091_d091_i091 } - replace{ @atom:654 @atom:654_b091_a091_d091_i091 } - replace{ @atom:655 @atom:655_b048_a048_d048_i048 } - replace{ @atom:656 @atom:656_b049_a049_d049_i049 } - replace{ @atom:657 @atom:657_b048_a048_d048_i048 } - replace{ @atom:658 @atom:658_b049_a049_d049_i049 } - replace{ @atom:659 @atom:659_b048_a048_d048_i048 } - replace{ @atom:660 @atom:660_b001_a001_d001_i001 } - replace{ @atom:661 @atom:661_b048_a048_d048_i048 } - replace{ @atom:662 @atom:662_b001_a001_d001_i001 } - replace{ @atom:663 @atom:663_b065_a065_d065_i065 } - replace{ @atom:664 @atom:664_b002_a002_d002_i002 } - replace{ @atom:665 @atom:665_b048_a048_d048_i048 } - replace{ @atom:666 @atom:666_b013_a013_d013_i013 } - replace{ @atom:667 @atom:667_b001_a001_d001_i001 } - replace{ @atom:668 @atom:668_b048_a048_d048_i048 } - replace{ @atom:669 @atom:669_b001_a001_d001_i001 } - replace{ @atom:670 @atom:670_b048_a048_d048_i048 } - replace{ @atom:671 @atom:671_b065_a065_d065_i065 } - replace{ @atom:672 @atom:672_b048_a048_d048_i048 } - replace{ @atom:673 @atom:673_b066_a066_d066_i066 } - replace{ @atom:674 @atom:674_b091_a091_d091_i091 } - replace{ @atom:675 @atom:675_b015_a015_d015_i015 } - replace{ @atom:676 @atom:676_b048_a048_d048_i048 } - replace{ @atom:677 @atom:677_b048_a048_d048_i048 } - replace{ @atom:678 @atom:678_b048_a048_d048_i048 } - replace{ @atom:679 @atom:679_b048_a048_d048_i048 } - replace{ @atom:680 @atom:680_b048_a048_d048_i048 } - replace{ @atom:681 @atom:681_b049_a049_d049_i049 } - replace{ @atom:682 @atom:682_b049_a049_d049_i049 } - replace{ @atom:683 @atom:683_b048_a048_d048_i048 } - replace{ @atom:684 @atom:684_b055_a055_d055_i055 } - replace{ @atom:685 @atom:685_b045_a045_d045_i045 } - replace{ @atom:686 @atom:686_b045_a045_d045_i045 } - replace{ @atom:687 @atom:687_b049_a049_d049_i049 } - replace{ @atom:688 @atom:688_b013_a013_d013_i013 } - replace{ @atom:689 @atom:689_b013_a013_d013_i013 } - replace{ @atom:690 @atom:690_b101_a101_d101_i101 } - replace{ @atom:691 @atom:691_b056_a056_d056_i056 } - replace{ @atom:692 @atom:692_b101_a101_d101_i101 } - replace{ @atom:693 @atom:693_b048_a048_d048_i048 } - replace{ @atom:694 @atom:694_b018_a018_d018_i018 } - replace{ @atom:695 @atom:695_b019_a019_d019_i019 } - replace{ @atom:696 @atom:696_b013_a013_d013_i013 } - replace{ @atom:697 @atom:697_b013_a013_d013_i013 } - replace{ @atom:698 @atom:698_b013_a013_d013_i013 } - replace{ @atom:699 @atom:699_b013_a013_d013_i013 } - replace{ @atom:700 @atom:700_b046_a046_d046_i046 } - replace{ @atom:701 @atom:701_b102_a102_d102_i102 } - replace{ @atom:702 @atom:702_b103_a103_d103_i103 } - replace{ @atom:703 @atom:703_b013_a013_d013_i013 } - replace{ @atom:704 @atom:704_b046_a046_d046_i046 } - replace{ @atom:705 @atom:705_b013_a013_d013_i013 } - replace{ @atom:706 @atom:706_b013_a013_d013_i013 } - replace{ @atom:707 @atom:707_b013_a013_d013_i013 } - replace{ @atom:708 @atom:708_b102_a102_d102_i102 } - replace{ @atom:709 @atom:709_b048_a048_d048_i048 } - replace{ @atom:710 @atom:710_b013_a013_d013_i013 } - replace{ @atom:711 @atom:711_b056_a056_d056_i056 } - replace{ @atom:712 @atom:712_b004_a004_d004_i004 } - replace{ @atom:713 @atom:713_b003_a003_d003_i003 } - replace{ @atom:714 @atom:714_b020_a020_d020_i020 } - replace{ @atom:715 @atom:715_b013_a013_d013_i013 } - replace{ @atom:716 @atom:716_b013_a013_d013_i013 } - replace{ @atom:717 @atom:717_b013_a013_d013_i013 } - replace{ @atom:718 @atom:718_b046_a046_d046_i046 } - replace{ @atom:719 @atom:719_b046_a046_d046_i046 } - replace{ @atom:720 @atom:720_b046_a046_d046_i046 } - replace{ @atom:721 @atom:721_b020_a020_d020_i020 } - replace{ @atom:722 @atom:722_b104_a104_d104_i104 } - replace{ @atom:723 @atom:723_b013_a013_d013_i013 } - replace{ @atom:724 @atom:724_b013_a013_d013_i013 } - replace{ @atom:725 @atom:725_b046_a046_d046_i046 } - replace{ @atom:726 @atom:726_b064_a064_d064_i064 } - replace{ @atom:727 @atom:727_b001_a001_d001_i001 } - replace{ @atom:728 @atom:728_b024_a024_d024_i024 } - replace{ @atom:729 @atom:729_b004_a004_d004_i004 } - replace{ @atom:730 @atom:730_b044_a044_d044_i044 } - replace{ @atom:731 @atom:731_b044_a044_d044_i044 } - replace{ @atom:732 @atom:732_b044_a044_d044_i044 } - replace{ @atom:733 @atom:733_b013_a013_d013_i013 } - replace{ @atom:734 @atom:734_b013_a013_d013_i013 } - replace{ @atom:735 @atom:735_b013_a013_d013_i013 } - replace{ @atom:736 @atom:736_b013_a013_d013_i013 } - replace{ @atom:737 @atom:737_b013_a013_d013_i013 } - replace{ @atom:738 @atom:738_b013_a013_d013_i013 } - replace{ @atom:739 @atom:739_b045_a045_d045_i045 } - replace{ @atom:740 @atom:740_b045_a045_d045_i045 } - replace{ @atom:741 @atom:741_b046_a046_d046_i046 } - replace{ @atom:742 @atom:742_b013_a013_d013_i013 } - replace{ @atom:743 @atom:743_b013_a013_d013_i013 } - replace{ @atom:744 @atom:744_b013_a013_d013_i013 } - replace{ @atom:745 @atom:745_b013_a013_d013_i013 } - replace{ @atom:746 @atom:746_b048_a048_d048_i048 } - replace{ @atom:747 @atom:747_b048_a048_d048_i048 } - replace{ @atom:748 @atom:748_b048_a048_d048_i048 } - replace{ @atom:749 @atom:749_b013_a013_d013_i013 } - replace{ @atom:750 @atom:750_b013_a013_d013_i013 } - replace{ @atom:751 @atom:751_b013_a013_d013_i013 } - replace{ @atom:752 @atom:752_b013_a013_d013_i013 } - replace{ @atom:753 @atom:753_b013_a013_d013_i013 } - replace{ @atom:754 @atom:754_b013_a013_d013_i013 } - replace{ @atom:755 @atom:755_b019_a019_d019_i019 } - replace{ @atom:756 @atom:756_b046_a046_d046_i046 } - replace{ @atom:757 @atom:757_b019_a019_d019_i019 } - replace{ @atom:758 @atom:758_b019_a019_d019_i019 } - replace{ @atom:759 @atom:759_b019_a019_d019_i019 } - replace{ @atom:760 @atom:760_b046_a046_d046_i046 } - replace{ @atom:761 @atom:761_b051_a051_d051_i051 } - replace{ @atom:762 @atom:762_b051_a051_d051_i051 } - replace{ @atom:763 @atom:763_b051_a051_d051_i051 } - replace{ @atom:764 @atom:764_b005_a005_d005_i005 } - replace{ @atom:765 @atom:765_b007_a007_d007_i007 } - replace{ @atom:766 @atom:766_b105_a105_d105_i105 } - replace{ @atom:767 @atom:767_b105_a105_d105_i105 } - replace{ @atom:768 @atom:768_b105_a105_d105_i105 } - replace{ @atom:769 @atom:769_b019_a019_d019_i019 } - replace{ @atom:770 @atom:770_b053_a053_d053_i053 } - replace{ @atom:771 @atom:771_b054_a054_d054_i054 } - replace{ @atom:772 @atom:772_b013_a013_d013_i013 } - replace{ @atom:773 @atom:773_b013_a013_d013_i013 } - replace{ @atom:774 @atom:774_b013_a013_d013_i013 } - replace{ @atom:775 @atom:775_b013_a013_d013_i013 } - replace{ @atom:776 @atom:776_b084_a084_d084_i084 } - replace{ @atom:777 @atom:777_b087_a087_d087_i087 } - replace{ @atom:778 @atom:778_b086_a086_d086_i086 } - replace{ @atom:779 @atom:779_b086_a086_d086_i086 } - replace{ @atom:780 @atom:780_b046_a046_d046_i046 } - replace{ @atom:781 @atom:781_b013_a013_d013_i013 } - replace{ @atom:782 @atom:782_b003_a003_d003_i003 } - replace{ @atom:783 @atom:783_b053_a053_d053_i053 } - replace{ @atom:784 @atom:784_b052_a052_d052_i052 } - replace{ @atom:785 @atom:785_b054_a054_d054_i054 } - replace{ @atom:786 @atom:786_b001_a001_d001_i001 } - replace{ @atom:787 @atom:787_b013_a013_d013_i013 } - replace{ @atom:788 @atom:788_b046_a046_d046_i046 } - replace{ @atom:789 @atom:789_b013_a013_d013_i013 } - replace{ @atom:790 @atom:790_b013_a013_d013_i013 } - replace{ @atom:791 @atom:791_b013_a013_d013_i013 } - replace{ @atom:792 @atom:792_b013_a013_d013_i013 } - replace{ @atom:793 @atom:793_b013_a013_d013_i013 } - replace{ @atom:794 @atom:794_b013_a013_d013_i013 } - replace{ @atom:795 @atom:795_b001_a001_d001_i001 } - replace{ @atom:796 @atom:796_b013_a013_d013_i013 } - replace{ @atom:797 @atom:797_b046_a046_d046_i046 } - replace{ @atom:798 @atom:798_b013_a013_d013_i013 } - replace{ @atom:799 @atom:799_b013_a013_d013_i013 } - replace{ @atom:800 @atom:800_b021_a021_d021_i021 } - replace{ @atom:801 @atom:801_b013_a013_d013_i013 } - replace{ @atom:802 @atom:802_b046_a046_d046_i046 } - replace{ @atom:803 @atom:803_b013_a013_d013_i013 } - replace{ @atom:804 @atom:804_b013_a013_d013_i013 } - replace{ @atom:805 @atom:805_b065_a065_d065_i065 } - replace{ @atom:806 @atom:806_b013_a013_d013_i013 } - replace{ @atom:807 @atom:807_b046_a046_d046_i046 } - replace{ @atom:808 @atom:808_b013_a013_d013_i013 } - replace{ @atom:809 @atom:809_b013_a013_d013_i013 } - replace{ @atom:810 @atom:810_b001_a001_d001_i001 } - replace{ @atom:811 @atom:811_b021_a021_d021_i021 } - replace{ @atom:812 @atom:812_b065_a065_d065_i065 } - replace{ @atom:813 @atom:813_b048_a048_d048_i048 } - replace{ @atom:814 @atom:814_b020_a020_d020_i020 } - replace{ @atom:815 @atom:815_b013_a013_d013_i013 } - replace{ @atom:816 @atom:816_b001_a001_d001_i001 } - replace{ @atom:817 @atom:817_b024_a024_d024_i024 } - replace{ @atom:818 @atom:818_b048_a048_d048_i048 } - replace{ @atom:819 @atom:819_b013_a013_d013_i013 } - replace{ @atom:820 @atom:820_b003_a003_d003_i003 } - replace{ @atom:821 @atom:821_b003_a003_d003_i003 } - replace{ @atom:822 @atom:822_b004_a004_d004_i004 } - replace{ @atom:823 @atom:823_b024_a024_d024_i024 } - replace{ @atom:824 @atom:824_b045_a045_d045_i045 } - replace{ @atom:825 @atom:825_b005_a005_d005_i005 } - replace{ @atom:826 @atom:826_b007_a007_d007_i007 } - replace{ @atom:827 @atom:827_b013_a013_d013_i013 } - replace{ @atom:828 @atom:828_b013_a013_d013_i013 } - replace{ @atom:829 @atom:829_b086_a086_d086_i086 } - replace{ @atom:830 @atom:830_b086_a086_d086_i086 } - replace{ @atom:831 @atom:831_b086_a086_d086_i086 } - replace{ @atom:832 @atom:832_b086_a086_d086_i086 } - replace{ @atom:833 @atom:833_b048_a048_d048_i048 } - replace{ @atom:834 @atom:834_b106_a106_d106_i106 } - replace{ @atom:835 @atom:835_b013_a013_d013_i013 } - replace{ @atom:836 @atom:836_b013_a013_d013_i013 } - replace{ @atom:837 @atom:837_b013_a013_d013_i013 } - replace{ @atom:838 @atom:838_b066_a066_d066_i066 } - replace{ @atom:839 @atom:839_b046_a046_d046_i046 } - replace{ @atom:840 @atom:840_b024_a024_d024_i024 } - replace{ @atom:841 @atom:841_b048_a048_d048_i048 } - replace{ @atom:842 @atom:842_b048_a048_d048_i048 } - replace{ @atom:843 @atom:843_b024_a024_d024_i024 } - replace{ @atom:844 @atom:844_b048_a048_d048_i048 } - replace{ @atom:845 @atom:845_b003_a003_d003_i003 } - replace{ @atom:846 @atom:846_b004_a004_d004_i004 } - replace{ @atom:847 @atom:847_b107_a107_d107_i107 } - replace{ @atom:848 @atom:848_b013_a013_d013_i013 } - replace{ @atom:849 @atom:849_b013_a013_d013_i013 } - replace{ @atom:850 @atom:850_b013_a013_d013_i013 } - replace{ @atom:851 @atom:851_b013_a013_d013_i013 } - replace{ @atom:852 @atom:852_b046_a046_d046_i046 } - replace{ @atom:853 @atom:853_b003_a003_d003_i003 } - replace{ @atom:854 @atom:854_b004_a004_d004_i004 } - replace{ @atom:855 @atom:855_b046_a046_d046_i046 } - replace{ @atom:856 @atom:856_b013_a013_d013_i013 } - replace{ @atom:857 @atom:857_b013_a013_d013_i013 } - replace{ @atom:858 @atom:858_b013_a013_d013_i013 } - replace{ @atom:859 @atom:859_b013_a013_d013_i013 } - replace{ @atom:860 @atom:860_b013_a013_d013_i013 } - replace{ @atom:861 @atom:861_b013_a013_d013_i013 } - replace{ @atom:862 @atom:862_b013_a013_d013_i013 } - replace{ @atom:863 @atom:863_b013_a013_d013_i013 } - replace{ @atom:864 @atom:864_b013_a013_d013_i013 } - replace{ @atom:865 @atom:865_b013_a013_d013_i013 } - replace{ @atom:866 @atom:866_b108_a108_d108_i108 } - replace{ @atom:867 @atom:867_b108_a108_d108_i108 } - replace{ @atom:868 @atom:868_b108_a108_d108_i108 } - replace{ @atom:869 @atom:869_b108_a108_d108_i108 } - replace{ @atom:870 @atom:870_b045_a045_d045_i045 } - replace{ @atom:871 @atom:871_b013_a013_d013_i013 } - replace{ @atom:872 @atom:872_b013_a013_d013_i013 } - replace{ @atom:873 @atom:873_b013_a013_d013_i013 } - replace{ @atom:874 @atom:874_b013_a013_d013_i013 } - replace{ @atom:875 @atom:875_b001_a001_d001_i001 } - replace{ @atom:876 @atom:876_b021_a021_d021_i021 } - replace{ @atom:877 @atom:877_b065_a065_d065_i065 } - replace{ @atom:878 @atom:878_b066_a066_d066_i066 } - replace{ @atom:879 @atom:879_b068_a068_d068_i068 } - replace{ @atom:880 @atom:880_b069_a069_d069_i069 } - replace{ @atom:881 @atom:881_b070_a070_d070_i070 } - replace{ @atom:882 @atom:882_b071_a071_d071_i071 } - replace{ @atom:883 @atom:883_b072_a072_d072_i072 } - replace{ @atom:884 @atom:884_b073_a073_d073_i073 } - replace{ @atom:885 @atom:885_b074_a074_d074_i074 } - replace{ @atom:886 @atom:886_b075_a075_d075_i075 } - replace{ @atom:887 @atom:887_b076_a076_d076_i076 } - replace{ @atom:888 @atom:888_b013_a013_d013_i013 } - replace{ @atom:889 @atom:889_b013_a013_d013_i013 } - replace{ @atom:890 @atom:890_b013_a013_d013_i013 } - replace{ @atom:891 @atom:891_b013_a013_d013_i013 } - replace{ @atom:892 @atom:892_b046_a046_d046_i046 } - replace{ @atom:893 @atom:893_b053_a053_d053_i053 } - replace{ @atom:894 @atom:894_b048_a048_d048_i048 } - replace{ @atom:895 @atom:895_b053_a053_d053_i053 } - replace{ @atom:896 @atom:896_b048_a048_d048_i048 } - replace{ @atom:897 @atom:897_b109_a109_d109_i109 } - replace{ @atom:898 @atom:898_b109_a109_d109_i109 } - replace{ @atom:899 @atom:899_b046_a046_d046_i046 } - replace{ @atom:900 @atom:900_b047_a047_d047_i047 } - replace{ @atom:901 @atom:901_b047_a047_d047_i047 } - replace{ @atom:902 @atom:902_b047_a047_d047_i047 } - replace{ @atom:903 @atom:903_b110_a110_d110_i110 } - replace{ @atom:904 @atom:904_b110_a110_d110_i110 } - replace{ @atom:905 @atom:905_b004_a004_d004_i004 } - replace{ @atom:906 @atom:906_b013_a013_d013_i013 } - - - - - # --------------- Non-Bonded interactions: --------------------- - # http://lammps.sandia.gov/doc/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_b001_a001_d001_i001 @atom:1_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:2_b002_a002_d002_i002 @atom:2_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:3_b003_a003_d003_i003 @atom:3_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:4_b004_a004_d004_i004 @atom:4_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:5_b005_a005_d005_i005 @atom:5_b005_a005_d005_i005 0.17 3.0 - pair_coeff @atom:6_b006_a006_d006_i006 @atom:6_b006_a006_d006_i006 0.16 3.91 - pair_coeff @atom:7_b007_a007_d007_i007 @atom:7_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:8_b008_a008_d008_i008 @atom:8_b008_a008_d008_i008 0.294 3.73 - pair_coeff @atom:9_b006_a006_d006_i006 @atom:9_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:10_b006_a006_d006_i006 @atom:10_b006_a006_d006_i006 0.175 3.905 - pair_coeff @atom:11_b006_a006_d006_i006 @atom:11_b006_a006_d006_i006 0.16 3.91 - pair_coeff @atom:12_b006_a006_d006_i006 @atom:12_b006_a006_d006_i006 0.145 3.96 - pair_coeff @atom:13_b002_a002_d002_i002 @atom:13_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:14_b009_a009_d009_i009 @atom:14_b009_a009_d009_i009 0.14 3.85 - pair_coeff @atom:15_b010_a010_d010_i010 @atom:15_b010_a010_d010_i010 0.08 3.85 - pair_coeff @atom:16_b011_a011_d011_i011 @atom:16_b011_a011_d011_i011 0.115 3.8 - pair_coeff @atom:17_b012_a012_d012_i012 @atom:17_b012_a012_d012_i012 0.11 3.75 - pair_coeff @atom:18_b013_a013_d013_i013 @atom:18_b013_a013_d013_i013 0.05 3.8 - pair_coeff @atom:19_b014_a014_d014_i014 @atom:19_b014_a014_d014_i014 0.105 3.75 - pair_coeff @atom:20_b005_a005_d005_i005 @atom:20_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:21_b007_a007_d007_i007 @atom:21_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:22_b006_a006_d006_i006 @atom:22_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:23_b002_a002_d002_i002 @atom:23_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:24_b015_a015_d015_i015 @atom:24_b015_a015_d015_i015 0.25 3.7 - pair_coeff @atom:25_b015_a015_d015_i015 @atom:25_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:26_b016_a016_d016_i016 @atom:26_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:27_b016_a016_d016_i016 @atom:27_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:28_b017_a017_d017_i017 @atom:28_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:29_b017_a017_d017_i017 @atom:29_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:30_b006_a006_d006_i006 @atom:30_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:31_b002_a002_d002_i002 @atom:31_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:32_b006_a006_d006_i006 @atom:32_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:33_b002_a002_d002_i002 @atom:33_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:34_b006_a006_d006_i006 @atom:34_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:35_b002_a002_d002_i002 @atom:35_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:36_b018_a018_d018_i018 @atom:36_b018_a018_d018_i018 0.17 3.2 - pair_coeff @atom:37_b019_a019_d019_i019 @atom:37_b019_a019_d019_i019 0.15 3.65 - pair_coeff @atom:38_b006_a006_d006_i006 @atom:38_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:39_b010_a010_d010_i010 @atom:39_b010_a010_d010_i010 0.08 3.85 - pair_coeff @atom:40_b013_a013_d013_i013 @atom:40_b013_a013_d013_i013 0.05 3.8 - pair_coeff @atom:41_b020_a020_d020_i020 @atom:41_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:42_b006_a006_d006_i006 @atom:42_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:43_b002_a002_d002_i002 @atom:43_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:44_b002_a002_d002_i002 @atom:44_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:45_b021_a021_d021_i021 @atom:45_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:46_b010_a010_d010_i010 @atom:46_b010_a010_d010_i010 0.08 3.8 - pair_coeff @atom:47_b021_a021_d021_i021 @atom:47_b021_a021_d021_i021 0.3 3.47 - pair_coeff @atom:48_b013_a013_d013_i013 @atom:48_b013_a013_d013_i013 0.05 3.8 - pair_coeff @atom:49_b021_a021_d021_i021 @atom:49_b021_a021_d021_i021 0.266 3.47 - pair_coeff @atom:50_b022_a022_d022_i022 @atom:50_b022_a022_d022_i022 0.395 3.56 - pair_coeff @atom:51_b023_a023_d023_i023 @atom:51_b023_a023_d023_i023 0.28 2.93 - pair_coeff @atom:52_b006_a006_d006_i006 @atom:52_b006_a006_d006_i006 0.16 3.81 - pair_coeff @atom:53_b004_a004_d004_i004 @atom:53_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:54_b024_a024_d024_i024 @atom:54_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:55_b003_a003_d003_i003 @atom:55_b003_a003_d003_i003 0.115 3.8 - pair_coeff @atom:56_b006_a006_d006_i006 @atom:56_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:57_b025_a025_d025_i025 @atom:57_b025_a025_d025_i025 0.0 0.0 - pair_coeff @atom:58_b026_a026_d026_i026 @atom:58_b026_a026_d026_i026 0.02 2.556 - pair_coeff @atom:59_b027_a027_d027_i027 @atom:59_b027_a027_d027_i027 0.069 2.78 - pair_coeff @atom:60_b028_a028_d028_i028 @atom:60_b028_a028_d028_i028 0.2339 3.401 - pair_coeff @atom:61_b029_a029_d029_i029 @atom:61_b029_a029_d029_i029 0.317 3.624 - pair_coeff @atom:62_b030_a030_d030_i030 @atom:62_b030_a030_d030_i030 0.433 3.935 - pair_coeff @atom:63_b031_a031_d031_i031 @atom:63_b031_a031_d031_i031 0.1521 3.15061 - pair_coeff @atom:64_b032_a032_d032_i032 @atom:64_b032_a032_d032_i032 0.0 0.0 - pair_coeff @atom:65_b031_a031_d031_i031 @atom:65_b031_a031_d031_i031 0.155 3.15365 - pair_coeff @atom:66_b032_a032_d032_i032 @atom:66_b032_a032_d032_i032 0.0 0.0 - pair_coeff @atom:67_b033_a033_d033_i033 @atom:67_b033_a033_d033_i033 0.0 0.0 - pair_coeff @atom:68_b034_a034_d034_i034 @atom:68_b034_a034_d034_i034 0.15 3.176 - pair_coeff @atom:69_b035_a035_d035_i035 @atom:69_b035_a035_d035_i035 0.0 0.0 - pair_coeff @atom:70_b036_a036_d036_i036 @atom:70_b036_a036_d036_i036 0.1 3.27 - pair_coeff @atom:71_b037_a037_d037_i037 @atom:71_b037_a037_d037_i037 0.0 0.0 - pair_coeff @atom:72_b038_a038_d038_i038 @atom:72_b038_a038_d038_i038 0.0 0.0 - pair_coeff @atom:73_b039_a039_d039_i039 @atom:73_b039_a039_d039_i039 0.16 3.12 - pair_coeff @atom:74_b040_a040_d040_i040 @atom:74_b040_a040_d040_i040 0.0 0.0 - pair_coeff @atom:75_b041_a041_d041_i041 @atom:75_b041_a041_d041_i041 0.0 0.0 - pair_coeff @atom:76_b042_a042_d042_i042 @atom:76_b042_a042_d042_i042 0.1554 3.16557 - pair_coeff @atom:77_b043_a043_d043_i043 @atom:77_b043_a043_d043_i043 0.0 0.0 - pair_coeff @atom:78_b044_a044_d044_i044 @atom:78_b044_a044_d044_i044 0.17 3.42 - pair_coeff @atom:79_b045_a045_d045_i045 @atom:79_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:80_b013_a013_d013_i013 @atom:80_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:81_b013_a013_d013_i013 @atom:81_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:82_b013_a013_d013_i013 @atom:82_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:83_b013_a013_d013_i013 @atom:83_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:84_b013_a013_d013_i013 @atom:84_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:85_b046_a046_d046_i046 @atom:85_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:86_b047_a047_d047_i047 @atom:86_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:87_b047_a047_d047_i047 @atom:87_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:88_b047_a047_d047_i047 @atom:88_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:89_b046_a046_d046_i046 @atom:89_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:90_b048_a048_d048_i048 @atom:90_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:91_b049_a049_d049_i049 @atom:91_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:92_b048_a048_d048_i048 @atom:92_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:93_b013_a013_d013_i013 @atom:93_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:94_b013_a013_d013_i013 @atom:94_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:95_b050_a050_d050_i050 @atom:95_b050_a050_d050_i050 0.076 3.55 - pair_coeff @atom:96_b005_a005_d005_i005 @atom:96_b005_a005_d005_i005 0.17 3.12 - pair_coeff @atom:97_b007_a007_d007_i007 @atom:97_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:98_b046_a046_d046_i046 @atom:98_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:99_b013_a013_d013_i013 @atom:99_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:100_b013_a013_d013_i013 @atom:100_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:101_b013_a013_d013_i013 @atom:101_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:102_b013_a013_d013_i013 @atom:102_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:103_b013_a013_d013_i013 @atom:103_b013_a013_d013_i013 0.062 3.25 - pair_coeff @atom:104_b005_a005_d005_i005 @atom:104_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:105_b007_a007_d007_i007 @atom:105_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:106_b001_a001_d001_i001 @atom:106_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:107_b046_a046_d046_i046 @atom:107_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:108_b048_a048_d048_i048 @atom:108_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:109_b005_a005_d005_i005 @atom:109_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:110_b007_a007_d007_i007 @atom:110_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:111_b005_a005_d005_i005 @atom:111_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:112_b007_a007_d007_i007 @atom:112_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:113_b005_a005_d005_i005 @atom:113_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:114_b007_a007_d007_i007 @atom:114_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:115_b013_a013_d013_i013 @atom:115_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:116_b013_a013_d013_i013 @atom:116_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:117_b013_a013_d013_i013 @atom:117_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:118_b046_a046_d046_i046 @atom:118_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:119_b020_a020_d020_i020 @atom:119_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:120_b050_a050_d050_i050 @atom:120_b050_a050_d050_i050 0.076 3.55 - pair_coeff @atom:121_b020_a020_d020_i020 @atom:121_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:122_b020_a020_d020_i020 @atom:122_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:123_b013_a013_d013_i013 @atom:123_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:124_b013_a013_d013_i013 @atom:124_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:125_b013_a013_d013_i013 @atom:125_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:126_b013_a013_d013_i013 @atom:126_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:127_b046_a046_d046_i046 @atom:127_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:128_b020_a020_d020_i020 @atom:128_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:129_b005_a005_d005_i005 @atom:129_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:130_b007_a007_d007_i007 @atom:130_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:131_b051_a051_d051_i051 @atom:131_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:132_b046_a046_d046_i046 @atom:132_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:133_b051_a051_d051_i051 @atom:133_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:134_b046_a046_d046_i046 @atom:134_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:135_b051_a051_d051_i051 @atom:135_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:136_b046_a046_d046_i046 @atom:136_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:137_b051_a051_d051_i051 @atom:137_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:138_b046_a046_d046_i046 @atom:138_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:139_b051_a051_d051_i051 @atom:139_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:140_b051_a051_d051_i051 @atom:140_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:141_b048_a048_d048_i048 @atom:141_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:142_b015_a015_d015_i015 @atom:142_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:143_b015_a015_d015_i015 @atom:143_b015_a015_d015_i015 0.25 3.7 - pair_coeff @atom:144_b016_a016_d016_i016 @atom:144_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:145_b016_a016_d016_i016 @atom:145_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:146_b017_a017_d017_i017 @atom:146_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:147_b017_a017_d017_i017 @atom:147_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:148_b013_a013_d013_i013 @atom:148_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:149_b013_a013_d013_i013 @atom:149_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:150_b013_a013_d013_i013 @atom:150_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:151_b013_a013_d013_i013 @atom:151_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:152_b013_a013_d013_i013 @atom:152_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:153_b013_a013_d013_i013 @atom:153_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:154_b013_a013_d013_i013 @atom:154_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:155_b013_a013_d013_i013 @atom:155_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:156_b013_a013_d013_i013 @atom:156_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:157_b013_a013_d013_i013 @atom:157_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:158_b013_a013_d013_i013 @atom:158_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:159_b013_a013_d013_i013 @atom:159_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:160_b013_a013_d013_i013 @atom:160_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:161_b013_a013_d013_i013 @atom:161_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:162_b013_a013_d013_i013 @atom:162_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:163_b048_a048_d048_i048 @atom:163_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:164_b016_a016_d016_i016 @atom:164_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:165_b013_a013_d013_i013 @atom:165_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:166_b013_a013_d013_i013 @atom:166_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:167_b013_a013_d013_i013 @atom:167_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:168_b021_a021_d021_i021 @atom:168_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:169_b047_a047_d047_i047 @atom:169_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:170_b048_a048_d048_i048 @atom:170_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:171_b013_a013_d013_i013 @atom:171_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:172_b013_a013_d013_i013 @atom:172_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:173_b003_a003_d003_i003 @atom:173_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:174_b003_a003_d003_i003 @atom:174_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:175_b003_a003_d003_i003 @atom:175_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:176_b003_a003_d003_i003 @atom:176_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:177_b003_a003_d003_i003 @atom:177_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:178_b004_a004_d004_i004 @atom:178_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:179_b024_a024_d024_i024 @atom:179_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:180_b024_a024_d024_i024 @atom:180_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:181_b024_a024_d024_i024 @atom:181_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:182_b045_a045_d045_i045 @atom:182_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:183_b045_a045_d045_i045 @atom:183_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:184_b013_a013_d013_i013 @atom:184_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:185_b013_a013_d013_i013 @atom:185_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:186_b013_a013_d013_i013 @atom:186_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:187_b013_a013_d013_i013 @atom:187_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:188_b013_a013_d013_i013 @atom:188_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:189_b003_a003_d003_i003 @atom:189_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:190_b004_a004_d004_i004 @atom:190_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:191_b024_a024_d024_i024 @atom:191_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:192_b045_a045_d045_i045 @atom:192_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:193_b024_a024_d024_i024 @atom:193_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:194_b003_a003_d003_i003 @atom:194_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:195_b004_a004_d004_i004 @atom:195_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:196_b045_a045_d045_i045 @atom:196_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:197_b046_a046_d046_i046 @atom:197_b046_a046_d046_i046 0.02 2.5 - pair_coeff @atom:198_b013_a013_d013_i013 @atom:198_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:199_b013_a013_d013_i013 @atom:199_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:200_b013_a013_d013_i013 @atom:200_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:201_b013_a013_d013_i013 @atom:201_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:202_b048_a048_d048_i048 @atom:202_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:203_b019_a019_d019_i019 @atom:203_b019_a019_d019_i019 0.15 3.65 - pair_coeff @atom:204_b018_a018_d018_i018 @atom:204_b018_a018_d018_i018 0.17 3.2 - pair_coeff @atom:205_b048_a048_d048_i048 @atom:205_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:206_b021_a021_d021_i021 @atom:206_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:207_b024_a024_d024_i024 @atom:207_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:208_b048_a048_d048_i048 @atom:208_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:209_b003_a003_d003_i003 @atom:209_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:210_b004_a004_d004_i004 @atom:210_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:211_b005_a005_d005_i005 @atom:211_b005_a005_d005_i005 0.17 3.0 - pair_coeff @atom:212_b007_a007_d007_i007 @atom:212_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:213_b003_a003_d003_i003 @atom:213_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:214_b052_a052_d052_i052 @atom:214_b052_a052_d052_i052 0.21 2.96 - pair_coeff @atom:215_b013_a013_d013_i013 @atom:215_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:216_b013_a013_d013_i013 @atom:216_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:217_b013_a013_d013_i013 @atom:217_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:218_b013_a013_d013_i013 @atom:218_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:219_b003_a003_d003_i003 @atom:219_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:220_b004_a004_d004_i004 @atom:220_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:221_b046_a046_d046_i046 @atom:221_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:222_b003_a003_d003_i003 @atom:222_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:223_b004_a004_d004_i004 @atom:223_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:224_b046_a046_d046_i046 @atom:224_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:225_b013_a013_d013_i013 @atom:225_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:226_b013_a013_d013_i013 @atom:226_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:227_b013_a013_d013_i013 @atom:227_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:228_b013_a013_d013_i013 @atom:228_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:229_b053_a053_d053_i053 @atom:229_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:230_b053_a053_d053_i053 @atom:230_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:231_b053_a053_d053_i053 @atom:231_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:232_b054_a054_d054_i054 @atom:232_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:233_b054_a054_d054_i054 @atom:233_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:234_b013_a013_d013_i013 @atom:234_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:235_b013_a013_d013_i013 @atom:235_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:236_b013_a013_d013_i013 @atom:236_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:237_b013_a013_d013_i013 @atom:237_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:238_b013_a013_d013_i013 @atom:238_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:239_b013_a013_d013_i013 @atom:239_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:240_b013_a013_d013_i013 @atom:240_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:241_b013_a013_d013_i013 @atom:241_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:242_b013_a013_d013_i013 @atom:242_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:243_b055_a055_d055_i055 @atom:243_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:244_b054_a054_d054_i054 @atom:244_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:245_b048_a048_d048_i048 @atom:245_b048_a048_d048_i048 0.05 3.55 - pair_coeff @atom:246_b055_a055_d055_i055 @atom:246_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:247_b054_a054_d054_i054 @atom:247_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:248_b013_a013_d013_i013 @atom:248_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:249_b013_a013_d013_i013 @atom:249_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:250_b013_a013_d013_i013 @atom:250_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:251_b013_a013_d013_i013 @atom:251_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:252_b053_a053_d053_i053 @atom:252_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:253_b054_a054_d054_i054 @atom:253_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:254_b056_a056_d056_i056 @atom:254_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:255_b048_a048_d048_i048 @atom:255_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:256_b055_a055_d055_i055 @atom:256_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:257_b045_a045_d045_i045 @atom:257_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:258_b048_a048_d048_i048 @atom:258_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:259_b049_a049_d049_i049 @atom:259_b049_a049_d049_i049 0.05 2.5 - pair_coeff @atom:260_b048_a048_d048_i048 @atom:260_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:261_b049_a049_d049_i049 @atom:261_b049_a049_d049_i049 0.05 2.5 - pair_coeff @atom:262_b057_a057_d057_i057 @atom:262_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:263_b003_a003_d003_i003 @atom:263_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:264_b057_a057_d057_i057 @atom:264_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:265_b003_a003_d003_i003 @atom:265_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:266_b047_a047_d047_i047 @atom:266_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:267_b047_a047_d047_i047 @atom:267_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:268_b045_a045_d045_i045 @atom:268_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:269_b004_a004_d004_i004 @atom:269_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:270_b045_a045_d045_i045 @atom:270_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:271_b004_a004_d004_i004 @atom:271_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:272_b046_a046_d046_i046 @atom:272_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:273_b046_a046_d046_i046 @atom:273_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:274_b013_a013_d013_i013 @atom:274_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:275_b046_a046_d046_i046 @atom:275_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:276_b057_a057_d057_i057 @atom:276_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:277_b003_a003_d003_i003 @atom:277_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:278_b056_a056_d056_i056 @atom:278_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:279_b048_a048_d048_i048 @atom:279_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:280_b047_a047_d047_i047 @atom:280_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:281_b047_a047_d047_i047 @atom:281_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:282_b045_a045_d045_i045 @atom:282_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:283_b004_a004_d004_i004 @atom:283_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:284_b055_a055_d055_i055 @atom:284_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:285_b045_a045_d045_i045 @atom:285_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:286_b045_a045_d045_i045 @atom:286_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:287_b046_a046_d046_i046 @atom:287_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:288_b058_a058_d058_i058 @atom:288_b058_a058_d058_i058 0.05 2.5 - pair_coeff @atom:289_b056_a056_d056_i056 @atom:289_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:290_b059_a059_d059_i059 @atom:290_b059_a059_d059_i059 0.08 3.5 - pair_coeff @atom:291_b056_a056_d056_i056 @atom:291_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:292_b060_a060_d060_i060 @atom:292_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:293_b060_a060_d060_i060 @atom:293_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:294_b048_a048_d048_i048 @atom:294_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:295_b061_a061_d061_i061 @atom:295_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:296_b062_a062_d062_i062 @atom:296_b062_a062_d062_i062 0.08 3.5 - pair_coeff @atom:297_b057_a057_d057_i057 @atom:297_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:298_b063_a063_d063_i063 @atom:298_b063_a063_d063_i063 0.05 2.5 - pair_coeff @atom:299_b055_a055_d055_i055 @atom:299_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:300_b045_a045_d045_i045 @atom:300_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:301_b045_a045_d045_i045 @atom:301_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:302_b063_a063_d063_i063 @atom:302_b063_a063_d063_i063 0.05 2.5 - pair_coeff @atom:303_b045_a045_d045_i045 @atom:303_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:304_b057_a057_d057_i057 @atom:304_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:305_b048_a048_d048_i048 @atom:305_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:306_b056_a056_d056_i056 @atom:306_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:307_b060_a060_d060_i060 @atom:307_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:308_b060_a060_d060_i060 @atom:308_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:309_b003_a003_d003_i003 @atom:309_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:310_b045_a045_d045_i045 @atom:310_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:311_b055_a055_d055_i055 @atom:311_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:312_b045_a045_d045_i045 @atom:312_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:313_b004_a004_d004_i004 @atom:313_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:314_b013_a013_d013_i013 @atom:314_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:315_b046_a046_d046_i046 @atom:315_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:316_b013_a013_d013_i013 @atom:316_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:317_b046_a046_d046_i046 @atom:317_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:318_b013_a013_d013_i013 @atom:318_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:319_b046_a046_d046_i046 @atom:319_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:320_b057_a057_d057_i057 @atom:320_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:321_b003_a003_d003_i003 @atom:321_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:322_b057_a057_d057_i057 @atom:322_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:323_b048_a048_d048_i048 @atom:323_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:324_b047_a047_d047_i047 @atom:324_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:325_b047_a047_d047_i047 @atom:325_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:326_b045_a045_d045_i045 @atom:326_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:327_b004_a004_d004_i004 @atom:327_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:328_b045_a045_d045_i045 @atom:328_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:329_b055_a055_d055_i055 @atom:329_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:330_b045_a045_d045_i045 @atom:330_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:331_b045_a045_d045_i045 @atom:331_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:332_b049_a049_d049_i049 @atom:332_b049_a049_d049_i049 0.05 2.5 - pair_coeff @atom:333_b058_a058_d058_i058 @atom:333_b058_a058_d058_i058 0.05 2.5 - pair_coeff @atom:334_b013_a013_d013_i013 @atom:334_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:335_b046_a046_d046_i046 @atom:335_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:336_b064_a064_d064_i064 @atom:336_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:337_b052_a052_d052_i052 @atom:337_b052_a052_d052_i052 0.21 2.96 - pair_coeff @atom:338_b020_a020_d020_i020 @atom:338_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:339_b013_a013_d013_i013 @atom:339_b013_a013_d013_i013 0.066 3.55 - pair_coeff @atom:340_b047_a047_d047_i047 @atom:340_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:341_b021_a021_d021_i021 @atom:341_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:342_b047_a047_d047_i047 @atom:342_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:343_b001_a001_d001_i001 @atom:343_b001_a001_d001_i001 0.71 3.05 - pair_coeff @atom:344_b021_a021_d021_i021 @atom:344_b021_a021_d021_i021 0.71 4.02 - pair_coeff @atom:345_b065_a065_d065_i065 @atom:345_b065_a065_d065_i065 0.71 4.28 - pair_coeff @atom:346_b066_a066_d066_i066 @atom:346_b066_a066_d066_i066 0.71 4.81 - pair_coeff @atom:347_b067_a067_d067_i067 @atom:347_b067_a067_d067_i067 0.0005 5.34 - pair_coeff @atom:348_b068_a068_d068_i068 @atom:348_b068_a068_d068_i068 0.0005 2.87 - pair_coeff @atom:349_b069_a069_d069_i069 @atom:349_b069_a069_d069_i069 0.0005 4.07 - pair_coeff @atom:350_b070_a070_d070_i070 @atom:350_b070_a070_d070_i070 0.0005 5.17 - pair_coeff @atom:351_b071_a071_d071_i071 @atom:351_b071_a071_d071_i071 0.0005 5.6 - pair_coeff @atom:352_b072_a072_d072_i072 @atom:352_b072_a072_d072_i072 0.0005 6.2 - pair_coeff @atom:353_b073_a073_d073_i073 @atom:353_b073_a073_d073_i073 0.875044 1.644471 - pair_coeff @atom:354_b074_a074_d074_i074 @atom:354_b074_a074_d074_i074 0.449657 2.412031 - pair_coeff @atom:355_b075_a075_d075_i075 @atom:355_b075_a075_d075_i075 0.118226 3.102688 - pair_coeff @atom:356_b076_a076_d076_i076 @atom:356_b076_a076_d076_i076 0.047096 3.81661 - pair_coeff @atom:357_b006_a006_d006_i006 @atom:357_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:358_b046_a046_d046_i046 @atom:358_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:359_b015_a015_d015_i015 @atom:359_b015_a015_d015_i015 0.5 4.25 - pair_coeff @atom:360_b006_a006_d006_i006 @atom:360_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:361_b046_a046_d046_i046 @atom:361_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:362_b005_a005_d005_i005 @atom:362_b005_a005_d005_i005 0.25 3.15 - pair_coeff @atom:363_b013_a013_d013_i013 @atom:363_b013_a013_d013_i013 0.3 4.2 - pair_coeff @atom:364_b046_a046_d046_i046 @atom:364_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:365_b019_a019_d019_i019 @atom:365_b019_a019_d019_i019 0.15 3.65 - pair_coeff @atom:366_b018_a018_d018_i018 @atom:366_b018_a018_d018_i018 0.25 3.4 - pair_coeff @atom:367_b006_a006_d006_i006 @atom:367_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:368_b046_a046_d046_i046 @atom:368_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:369_b053_a053_d053_i053 @atom:369_b053_a053_d053_i053 0.25 3.4 - pair_coeff @atom:370_b045_a045_d045_i045 @atom:370_b045_a045_d045_i045 0.05 2.5 - pair_coeff @atom:371_b006_a006_d006_i006 @atom:371_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:372_b046_a046_d046_i046 @atom:372_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:373_b013_a013_d013_i013 @atom:373_b013_a013_d013_i013 0.3 4.2 - pair_coeff @atom:374_b046_a046_d046_i046 @atom:374_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:375_b033_a033_d033_i033 @atom:375_b033_a033_d033_i033 0.0 0.0 - pair_coeff @atom:376_b005_a005_d005_i005 @atom:376_b005_a005_d005_i005 0.25 3.2 - pair_coeff @atom:377_b007_a007_d007_i007 @atom:377_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:378_b077_a077_d077_i077 @atom:378_b077_a077_d077_i077 0.4 2.81524 - pair_coeff @atom:379_b078_a078_d078_i078 @atom:379_b078_a078_d078_i078 0.2 3.11815 - pair_coeff @atom:380_b020_a020_d020_i020 @atom:380_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:381_b064_a064_d064_i064 @atom:381_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:382_b052_a052_d052_i052 @atom:382_b052_a052_d052_i052 0.2 3.15 - pair_coeff @atom:383_b020_a020_d020_i020 @atom:383_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:384_b013_a013_d013_i013 @atom:384_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:385_b046_a046_d046_i046 @atom:385_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:386_b064_a064_d064_i064 @atom:386_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:387_b052_a052_d052_i052 @atom:387_b052_a052_d052_i052 0.2 3.15 - pair_coeff @atom:388_b020_a020_d020_i020 @atom:388_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:389_b013_a013_d013_i013 @atom:389_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:390_b046_a046_d046_i046 @atom:390_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:391_b064_a064_d064_i064 @atom:391_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:392_b052_a052_d052_i052 @atom:392_b052_a052_d052_i052 0.2 3.15 - pair_coeff @atom:393_b020_a020_d020_i020 @atom:393_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:394_b013_a013_d013_i013 @atom:394_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:395_b046_a046_d046_i046 @atom:395_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:396_b013_a013_d013_i013 @atom:396_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:397_b046_a046_d046_i046 @atom:397_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:398_b048_a048_d048_i048 @atom:398_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:399_b013_a013_d013_i013 @atom:399_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:400_b046_a046_d046_i046 @atom:400_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:401_b048_a048_d048_i048 @atom:401_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:402_b013_a013_d013_i013 @atom:402_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:403_b046_a046_d046_i046 @atom:403_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:404_b048_a048_d048_i048 @atom:404_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:405_b013_a013_d013_i013 @atom:405_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:406_b003_a003_d003_i003 @atom:406_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:407_b004_a004_d004_i004 @atom:407_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:408_b020_a020_d020_i020 @atom:408_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:409_b013_a013_d013_i013 @atom:409_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:410_b046_a046_d046_i046 @atom:410_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:411_b003_a003_d003_i003 @atom:411_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:412_b003_a003_d003_i003 @atom:412_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:413_b048_a048_d048_i048 @atom:413_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:414_b020_a020_d020_i020 @atom:414_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:415_b079_a079_d079_i079 @atom:415_b079_a079_d079_i079 0.25 3.55 - pair_coeff @atom:416_b023_a023_d023_i023 @atom:416_b023_a023_d023_i023 0.17 2.96 - pair_coeff @atom:417_b013_a013_d013_i013 @atom:417_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:418_b046_a046_d046_i046 @atom:418_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:419_b024_a024_d024_i024 @atom:419_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:420_b045_a045_d045_i045 @atom:420_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:421_b024_a024_d024_i024 @atom:421_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:422_b045_a045_d045_i045 @atom:422_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:423_b013_a013_d013_i013 @atom:423_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:424_b046_a046_d046_i046 @atom:424_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:425_b013_a013_d013_i013 @atom:425_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:426_b046_a046_d046_i046 @atom:426_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:427_b013_a013_d013_i013 @atom:427_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:428_b046_a046_d046_i046 @atom:428_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:429_b048_a048_d048_i048 @atom:429_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:430_b048_a048_d048_i048 @atom:430_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:431_b013_a013_d013_i013 @atom:431_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:432_b013_a013_d013_i013 @atom:432_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:433_b013_a013_d013_i013 @atom:433_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:434_b079_a079_d079_i079 @atom:434_b079_a079_d079_i079 0.25 3.55 - pair_coeff @atom:435_b023_a023_d023_i023 @atom:435_b023_a023_d023_i023 0.17 2.96 - pair_coeff @atom:436_b022_a022_d022_i022 @atom:436_b022_a022_d022_i022 0.395 3.56 - pair_coeff @atom:437_b022_a022_d022_i022 @atom:437_b022_a022_d022_i022 0.395 3.56 - pair_coeff @atom:438_b023_a023_d023_i023 @atom:438_b023_a023_d023_i023 0.28 2.93 - pair_coeff @atom:439_b013_a013_d013_i013 @atom:439_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:440_b013_a013_d013_i013 @atom:440_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:441_b080_a080_d080_i080 @atom:441_b080_a080_d080_i080 0.07 3.55 - pair_coeff @atom:442_b060_a060_d060_i060 @atom:442_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:443_b081_a081_d081_i081 @atom:443_b081_a081_d081_i081 0.07 3.55 - pair_coeff @atom:444_b057_a057_d057_i057 @atom:444_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:445_b045_a045_d045_i045 @atom:445_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:446_b013_a013_d013_i013 @atom:446_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:447_b082_a082_d082_i082 @atom:447_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:448_b083_a083_d083_i083 @atom:448_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:449_b084_a084_d084_i084 @atom:449_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:450_b082_a082_d082_i082 @atom:450_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:451_b085_a085_d085_i085 @atom:451_b085_a085_d085_i085 0.07 3.55 - pair_coeff @atom:452_b061_a061_d061_i061 @atom:452_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:453_b057_a057_d057_i057 @atom:453_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:454_b045_a045_d045_i045 @atom:454_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:455_b084_a084_d084_i084 @atom:455_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:456_b013_a013_d013_i013 @atom:456_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:457_b013_a013_d013_i013 @atom:457_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:458_b047_a047_d047_i047 @atom:458_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:459_b047_a047_d047_i047 @atom:459_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:460_b086_a086_d086_i086 @atom:460_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:461_b056_a056_d056_i056 @atom:461_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:462_b048_a048_d048_i048 @atom:462_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:463_b048_a048_d048_i048 @atom:463_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:464_b048_a048_d048_i048 @atom:464_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:465_b049_a049_d049_i049 @atom:465_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:466_b049_a049_d049_i049 @atom:466_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:467_b049_a049_d049_i049 @atom:467_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:468_b056_a056_d056_i056 @atom:468_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:469_b048_a048_d048_i048 @atom:469_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:470_b049_a049_d049_i049 @atom:470_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:471_b056_a056_d056_i056 @atom:471_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:472_b059_a059_d059_i059 @atom:472_b059_a059_d059_i059 0.07 3.55 - pair_coeff @atom:473_b048_a048_d048_i048 @atom:473_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:474_b048_a048_d048_i048 @atom:474_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:475_b049_a049_d049_i049 @atom:475_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:476_b049_a049_d049_i049 @atom:476_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:477_b049_a049_d049_i049 @atom:477_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:478_b056_a056_d056_i056 @atom:478_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:479_b048_a048_d048_i048 @atom:479_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:480_b048_a048_d048_i048 @atom:480_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:481_b049_a049_d049_i049 @atom:481_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:482_b049_a049_d049_i049 @atom:482_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:483_b057_a057_d057_i057 @atom:483_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:484_b084_a084_d084_i084 @atom:484_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:485_b087_a087_d087_i087 @atom:485_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:486_b045_a045_d045_i045 @atom:486_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:487_b049_a049_d049_i049 @atom:487_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:488_b049_a049_d049_i049 @atom:488_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:489_b057_a057_d057_i057 @atom:489_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:490_b061_a061_d061_i061 @atom:490_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:491_b088_a088_d088_i088 @atom:491_b088_a088_d088_i088 0.07 3.55 - pair_coeff @atom:492_b087_a087_d087_i087 @atom:492_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:493_b084_a084_d084_i084 @atom:493_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:494_b045_a045_d045_i045 @atom:494_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:495_b049_a049_d049_i049 @atom:495_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:496_b049_a049_d049_i049 @atom:496_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:497_b049_a049_d049_i049 @atom:497_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:498_b057_a057_d057_i057 @atom:498_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:499_b082_a082_d082_i082 @atom:499_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:500_b061_a061_d061_i061 @atom:500_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:501_b083_a083_d083_i083 @atom:501_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:502_b084_a084_d084_i084 @atom:502_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:503_b045_a045_d045_i045 @atom:503_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:504_b049_a049_d049_i049 @atom:504_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:505_b049_a049_d049_i049 @atom:505_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:506_b049_a049_d049_i049 @atom:506_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:507_b020_a020_d020_i020 @atom:507_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:508_b084_a084_d084_i084 @atom:508_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:509_b087_a087_d087_i087 @atom:509_b087_a087_d087_i087 0.076 3.55 - pair_coeff @atom:510_b049_a049_d049_i049 @atom:510_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:511_b049_a049_d049_i049 @atom:511_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:512_b020_a020_d020_i020 @atom:512_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:513_b082_a082_d082_i082 @atom:513_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:514_b061_a061_d061_i061 @atom:514_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:515_b083_a083_d083_i083 @atom:515_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:516_b084_a084_d084_i084 @atom:516_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:517_b049_a049_d049_i049 @atom:517_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:518_b049_a049_d049_i049 @atom:518_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:519_b049_a049_d049_i049 @atom:519_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:520_b020_a020_d020_i020 @atom:520_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:521_b061_a061_d061_i061 @atom:521_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:522_b088_a088_d088_i088 @atom:522_b088_a088_d088_i088 0.07 3.55 - pair_coeff @atom:523_b087_a087_d087_i087 @atom:523_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:524_b084_a084_d084_i084 @atom:524_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:525_b049_a049_d049_i049 @atom:525_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:526_b049_a049_d049_i049 @atom:526_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:527_b049_a049_d049_i049 @atom:527_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:528_b057_a057_d057_i057 @atom:528_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:529_b084_a084_d084_i084 @atom:529_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:530_b087_a087_d087_i087 @atom:530_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:531_b048_a048_d048_i048 @atom:531_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:532_b048_a048_d048_i048 @atom:532_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:533_b048_a048_d048_i048 @atom:533_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:534_b048_a048_d048_i048 @atom:534_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:535_b081_a081_d081_i081 @atom:535_b081_a081_d081_i081 0.07 3.55 - pair_coeff @atom:536_b060_a060_d060_i060 @atom:536_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:537_b045_a045_d045_i045 @atom:537_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:538_b049_a049_d049_i049 @atom:538_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:539_b049_a049_d049_i049 @atom:539_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:540_b049_a049_d049_i049 @atom:540_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:541_b049_a049_d049_i049 @atom:541_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:542_b049_a049_d049_i049 @atom:542_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:543_b049_a049_d049_i049 @atom:543_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:544_b056_a056_d056_i056 @atom:544_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:545_b048_a048_d048_i048 @atom:545_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:546_b048_a048_d048_i048 @atom:546_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:547_b048_a048_d048_i048 @atom:547_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:548_b048_a048_d048_i048 @atom:548_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:549_b048_a048_d048_i048 @atom:549_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:550_b048_a048_d048_i048 @atom:550_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:551_b048_a048_d048_i048 @atom:551_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:552_b048_a048_d048_i048 @atom:552_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:553_b048_a048_d048_i048 @atom:553_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:554_b049_a049_d049_i049 @atom:554_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:555_b049_a049_d049_i049 @atom:555_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:556_b049_a049_d049_i049 @atom:556_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:557_b049_a049_d049_i049 @atom:557_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:558_b049_a049_d049_i049 @atom:558_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:559_b049_a049_d049_i049 @atom:559_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:560_b049_a049_d049_i049 @atom:560_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:561_b056_a056_d056_i056 @atom:561_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:562_b059_a059_d059_i059 @atom:562_b059_a059_d059_i059 0.07 3.55 - pair_coeff @atom:563_b056_a056_d056_i056 @atom:563_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:564_b060_a060_d060_i060 @atom:564_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:565_b060_a060_d060_i060 @atom:565_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:566_b048_a048_d048_i048 @atom:566_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:567_b061_a061_d061_i061 @atom:567_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:568_b062_a062_d062_i062 @atom:568_b062_a062_d062_i062 0.07 3.55 - pair_coeff @atom:569_b057_a057_d057_i057 @atom:569_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:570_b049_a049_d049_i049 @atom:570_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:571_b049_a049_d049_i049 @atom:571_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:572_b049_a049_d049_i049 @atom:572_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:573_b045_a045_d045_i045 @atom:573_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:574_b016_a016_d016_i016 @atom:574_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:575_b082_a082_d082_i082 @atom:575_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:576_b061_a061_d061_i061 @atom:576_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:577_b083_a083_d083_i083 @atom:577_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:578_b084_a084_d084_i084 @atom:578_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:579_b049_a049_d049_i049 @atom:579_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:580_b049_a049_d049_i049 @atom:580_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:581_b049_a049_d049_i049 @atom:581_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:582_b056_a056_d056_i056 @atom:582_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:583_b059_a059_d059_i059 @atom:583_b059_a059_d059_i059 0.07 3.55 - pair_coeff @atom:584_b049_a049_d049_i049 @atom:584_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:585_b048_a048_d048_i048 @atom:585_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:586_b013_a013_d013_i013 @atom:586_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:587_b056_a056_d056_i056 @atom:587_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:588_b048_a048_d048_i048 @atom:588_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:589_b048_a048_d048_i048 @atom:589_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:590_b048_a048_d048_i048 @atom:590_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:591_b048_a048_d048_i048 @atom:591_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:592_b048_a048_d048_i048 @atom:592_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:593_b048_a048_d048_i048 @atom:593_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:594_b049_a049_d049_i049 @atom:594_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:595_b049_a049_d049_i049 @atom:595_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:596_b049_a049_d049_i049 @atom:596_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:597_b049_a049_d049_i049 @atom:597_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:598_b057_a057_d057_i057 @atom:598_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:599_b082_a082_d082_i082 @atom:599_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:600_b061_a061_d061_i061 @atom:600_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:601_b083_a083_d083_i083 @atom:601_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:602_b084_a084_d084_i084 @atom:602_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:603_b013_a013_d013_i013 @atom:603_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:604_b049_a049_d049_i049 @atom:604_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:605_b049_a049_d049_i049 @atom:605_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:606_b049_a049_d049_i049 @atom:606_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:607_b046_a046_d046_i046 @atom:607_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:608_b013_a013_d013_i013 @atom:608_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:609_b013_a013_d013_i013 @atom:609_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:610_b013_a013_d013_i013 @atom:610_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:611_b013_a013_d013_i013 @atom:611_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:612_b013_a013_d013_i013 @atom:612_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:613_b013_a013_d013_i013 @atom:613_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:614_b013_a013_d013_i013 @atom:614_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:615_b013_a013_d013_i013 @atom:615_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:616_b013_a013_d013_i013 @atom:616_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:617_b013_a013_d013_i013 @atom:617_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:618_b013_a013_d013_i013 @atom:618_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:619_b013_a013_d013_i013 @atom:619_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:620_b013_a013_d013_i013 @atom:620_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:621_b013_a013_d013_i013 @atom:621_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:622_b013_a013_d013_i013 @atom:622_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:623_b015_a015_d015_i015 @atom:623_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:624_b017_a017_d017_i017 @atom:624_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:625_b048_a048_d048_i048 @atom:625_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:626_b089_a089_d089_i089 @atom:626_b089_a089_d089_i089 0.105 3.75 - pair_coeff @atom:627_b090_a090_d090_i090 @atom:627_b090_a090_d090_i090 0.17 3.25 - pair_coeff @atom:628_b091_a091_d091_i091 @atom:628_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:629_b091_a091_d091_i091 @atom:629_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:630_b013_a013_d013_i013 @atom:630_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:631_b086_a086_d086_i086 @atom:631_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:632_b086_a086_d086_i086 @atom:632_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:633_b086_a086_d086_i086 @atom:633_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:634_b086_a086_d086_i086 @atom:634_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:635_b086_a086_d086_i086 @atom:635_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:636_b086_a086_d086_i086 @atom:636_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:637_b016_a016_d016_i016 @atom:637_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:638_b092_a092_d092_i092 @atom:638_b092_a092_d092_i092 0.054 3.473 - pair_coeff @atom:639_b093_a093_d093_i093 @atom:639_b093_a093_d093_i093 0.05 3.3 - pair_coeff @atom:640_b094_a094_d094_i094 @atom:640_b094_a094_d094_i094 0.05 3.3 - pair_coeff @atom:641_b095_a095_d095_i095 @atom:641_b095_a095_d095_i095 0.076 3.55 - pair_coeff @atom:642_b013_a013_d013_i013 @atom:642_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:643_b046_a046_d046_i046 @atom:643_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:644_b096_a096_d096_i096 @atom:644_b096_a096_d096_i096 0.06 3.75 - pair_coeff @atom:645_b097_a097_d097_i097 @atom:645_b097_a097_d097_i097 0.054 3.473 - pair_coeff @atom:646_b098_a098_d098_i098 @atom:646_b098_a098_d098_i098 0.05 3.3 - pair_coeff @atom:647_b099_a099_d099_i099 @atom:647_b099_a099_d099_i099 0.05 3.3 - pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 0.04 2.95 - pair_coeff @atom:649_b047_a047_d047_i047 @atom:649_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:650_b021_a021_d021_i021 @atom:650_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:651_b046_a046_d046_i046 @atom:651_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:652_b091_a091_d091_i091 @atom:652_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:653_b091_a091_d091_i091 @atom:653_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:654_b091_a091_d091_i091 @atom:654_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:655_b048_a048_d048_i048 @atom:655_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:656_b049_a049_d049_i049 @atom:656_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:657_b048_a048_d048_i048 @atom:657_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:658_b049_a049_d049_i049 @atom:658_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:659_b048_a048_d048_i048 @atom:659_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:660_b001_a001_d001_i001 @atom:660_b001_a001_d001_i001 0.061 2.85 - pair_coeff @atom:661_b048_a048_d048_i048 @atom:661_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:662_b001_a001_d001_i001 @atom:662_b001_a001_d001_i001 0.061 2.85 - pair_coeff @atom:663_b065_a065_d065_i065 @atom:663_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:664_b002_a002_d002_i002 @atom:664_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:665_b048_a048_d048_i048 @atom:665_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:666_b013_a013_d013_i013 @atom:666_b013_a013_d013_i013 0.062 3.25 - pair_coeff @atom:667_b001_a001_d001_i001 @atom:667_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:668_b048_a048_d048_i048 @atom:668_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:669_b001_a001_d001_i001 @atom:669_b001_a001_d001_i001 0.061 2.85 - pair_coeff @atom:670_b048_a048_d048_i048 @atom:670_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:671_b065_a065_d065_i065 @atom:671_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:672_b048_a048_d048_i048 @atom:672_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:673_b066_a066_d066_i066 @atom:673_b066_a066_d066_i066 0.6 3.75 - pair_coeff @atom:674_b091_a091_d091_i091 @atom:674_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:675_b015_a015_d015_i015 @atom:675_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:676_b048_a048_d048_i048 @atom:676_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:677_b048_a048_d048_i048 @atom:677_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:678_b048_a048_d048_i048 @atom:678_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:679_b048_a048_d048_i048 @atom:679_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:680_b048_a048_d048_i048 @atom:680_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:681_b049_a049_d049_i049 @atom:681_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:682_b049_a049_d049_i049 @atom:682_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:683_b048_a048_d048_i048 @atom:683_b048_a048_d048_i048 0.05 3.55 - pair_coeff @atom:684_b055_a055_d055_i055 @atom:684_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:685_b045_a045_d045_i045 @atom:685_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:686_b045_a045_d045_i045 @atom:686_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:687_b049_a049_d049_i049 @atom:687_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:688_b013_a013_d013_i013 @atom:688_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:689_b013_a013_d013_i013 @atom:689_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 0.17 3.25 - pair_coeff @atom:691_b056_a056_d056_i056 @atom:691_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 0.17 3.25 - pair_coeff @atom:693_b048_a048_d048_i048 @atom:693_b048_a048_d048_i048 0.05 3.55 - pair_coeff @atom:694_b018_a018_d018_i018 @atom:694_b018_a018_d018_i018 0.17 3.2 - pair_coeff @atom:695_b019_a019_d019_i019 @atom:695_b019_a019_d019_i019 0.066 3.3 - pair_coeff @atom:696_b013_a013_d013_i013 @atom:696_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:697_b013_a013_d013_i013 @atom:697_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:698_b013_a013_d013_i013 @atom:698_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:699_b013_a013_d013_i013 @atom:699_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:700_b046_a046_d046_i046 @atom:700_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 0.12 3.25 - pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 0.17 2.96 - pair_coeff @atom:703_b013_a013_d013_i013 @atom:703_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:704_b046_a046_d046_i046 @atom:704_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:705_b013_a013_d013_i013 @atom:705_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:706_b013_a013_d013_i013 @atom:706_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:707_b013_a013_d013_i013 @atom:707_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 0.12 3.25 - pair_coeff @atom:709_b048_a048_d048_i048 @atom:709_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:710_b013_a013_d013_i013 @atom:710_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:711_b056_a056_d056_i056 @atom:711_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:712_b004_a004_d004_i004 @atom:712_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:713_b003_a003_d003_i003 @atom:713_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:714_b020_a020_d020_i020 @atom:714_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:715_b013_a013_d013_i013 @atom:715_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:716_b013_a013_d013_i013 @atom:716_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:717_b013_a013_d013_i013 @atom:717_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:718_b046_a046_d046_i046 @atom:718_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:719_b046_a046_d046_i046 @atom:719_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:720_b046_a046_d046_i046 @atom:720_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:721_b020_a020_d020_i020 @atom:721_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 0.2 3.74 - pair_coeff @atom:723_b013_a013_d013_i013 @atom:723_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:724_b013_a013_d013_i013 @atom:724_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:725_b046_a046_d046_i046 @atom:725_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:726_b064_a064_d064_i064 @atom:726_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:727_b001_a001_d001_i001 @atom:727_b001_a001_d001_i001 0.061 3.1181 - pair_coeff @atom:728_b024_a024_d024_i024 @atom:728_b024_a024_d024_i024 0.17 3.15 - pair_coeff @atom:729_b004_a004_d004_i004 @atom:729_b004_a004_d004_i004 0.21 2.86 - pair_coeff @atom:730_b044_a044_d044_i044 @atom:730_b044_a044_d044_i044 0.17 3.3 - pair_coeff @atom:731_b044_a044_d044_i044 @atom:731_b044_a044_d044_i044 0.17 3.3 - pair_coeff @atom:732_b044_a044_d044_i044 @atom:732_b044_a044_d044_i044 0.17 3.3 - pair_coeff @atom:733_b013_a013_d013_i013 @atom:733_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:734_b013_a013_d013_i013 @atom:734_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:735_b013_a013_d013_i013 @atom:735_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:736_b013_a013_d013_i013 @atom:736_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:737_b013_a013_d013_i013 @atom:737_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:738_b013_a013_d013_i013 @atom:738_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:739_b045_a045_d045_i045 @atom:739_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:740_b045_a045_d045_i045 @atom:740_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:741_b046_a046_d046_i046 @atom:741_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:742_b013_a013_d013_i013 @atom:742_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:743_b013_a013_d013_i013 @atom:743_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:744_b013_a013_d013_i013 @atom:744_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:745_b013_a013_d013_i013 @atom:745_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:746_b048_a048_d048_i048 @atom:746_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:747_b048_a048_d048_i048 @atom:747_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:748_b048_a048_d048_i048 @atom:748_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:749_b013_a013_d013_i013 @atom:749_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:750_b013_a013_d013_i013 @atom:750_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:751_b013_a013_d013_i013 @atom:751_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:752_b013_a013_d013_i013 @atom:752_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:753_b013_a013_d013_i013 @atom:753_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:754_b013_a013_d013_i013 @atom:754_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:755_b019_a019_d019_i019 @atom:755_b019_a019_d019_i019 0.086 3.3 - pair_coeff @atom:756_b046_a046_d046_i046 @atom:756_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:757_b019_a019_d019_i019 @atom:757_b019_a019_d019_i019 0.21 3.3 - pair_coeff @atom:758_b019_a019_d019_i019 @atom:758_b019_a019_d019_i019 0.135 3.3 - pair_coeff @atom:759_b019_a019_d019_i019 @atom:759_b019_a019_d019_i019 0.1 3.3 - pair_coeff @atom:760_b046_a046_d046_i046 @atom:760_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:761_b051_a051_d051_i051 @atom:761_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:762_b051_a051_d051_i051 @atom:762_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:763_b051_a051_d051_i051 @atom:763_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:764_b005_a005_d005_i005 @atom:764_b005_a005_d005_i005 0.17 3.12 - pair_coeff @atom:765_b007_a007_d007_i007 @atom:765_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 0.17 3.25 - pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 0.17 3.25 - pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 0.17 3.25 - pair_coeff @atom:769_b019_a019_d019_i019 @atom:769_b019_a019_d019_i019 0.21 3.3 - pair_coeff @atom:770_b053_a053_d053_i053 @atom:770_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:771_b054_a054_d054_i054 @atom:771_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:772_b013_a013_d013_i013 @atom:772_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:773_b013_a013_d013_i013 @atom:773_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:774_b013_a013_d013_i013 @atom:774_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:775_b013_a013_d013_i013 @atom:775_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:776_b084_a084_d084_i084 @atom:776_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:777_b087_a087_d087_i087 @atom:777_b087_a087_d087_i087 0.076 3.55 - pair_coeff @atom:778_b086_a086_d086_i086 @atom:778_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:779_b086_a086_d086_i086 @atom:779_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:780_b046_a046_d046_i046 @atom:780_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:781_b013_a013_d013_i013 @atom:781_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:782_b003_a003_d003_i003 @atom:782_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:783_b053_a053_d053_i053 @atom:783_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:784_b052_a052_d052_i052 @atom:784_b052_a052_d052_i052 0.21 2.96 - pair_coeff @atom:785_b054_a054_d054_i054 @atom:785_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:786_b001_a001_d001_i001 @atom:786_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:787_b013_a013_d013_i013 @atom:787_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:788_b046_a046_d046_i046 @atom:788_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:789_b013_a013_d013_i013 @atom:789_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:790_b013_a013_d013_i013 @atom:790_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:791_b013_a013_d013_i013 @atom:791_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:792_b013_a013_d013_i013 @atom:792_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:793_b013_a013_d013_i013 @atom:793_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:794_b013_a013_d013_i013 @atom:794_b013_a013_d013_i013 0.097 3.5 - pair_coeff @atom:795_b001_a001_d001_i001 @atom:795_b001_a001_d001_i001 0.053 2.95 - pair_coeff @atom:796_b013_a013_d013_i013 @atom:796_b013_a013_d013_i013 0.062 3.25 - pair_coeff @atom:797_b046_a046_d046_i046 @atom:797_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:798_b013_a013_d013_i013 @atom:798_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:799_b013_a013_d013_i013 @atom:799_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:800_b021_a021_d021_i021 @atom:800_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:801_b013_a013_d013_i013 @atom:801_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:802_b046_a046_d046_i046 @atom:802_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:803_b013_a013_d013_i013 @atom:803_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:804_b013_a013_d013_i013 @atom:804_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:805_b065_a065_d065_i065 @atom:805_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:806_b013_a013_d013_i013 @atom:806_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:807_b046_a046_d046_i046 @atom:807_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:808_b013_a013_d013_i013 @atom:808_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:809_b013_a013_d013_i013 @atom:809_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:810_b001_a001_d001_i001 @atom:810_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:811_b021_a021_d021_i021 @atom:811_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:812_b065_a065_d065_i065 @atom:812_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:813_b048_a048_d048_i048 @atom:813_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:814_b020_a020_d020_i020 @atom:814_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:815_b013_a013_d013_i013 @atom:815_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:816_b001_a001_d001_i001 @atom:816_b001_a001_d001_i001 0.06 2.9 - pair_coeff @atom:817_b024_a024_d024_i024 @atom:817_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:818_b048_a048_d048_i048 @atom:818_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:819_b013_a013_d013_i013 @atom:819_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:820_b003_a003_d003_i003 @atom:820_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:821_b003_a003_d003_i003 @atom:821_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:822_b004_a004_d004_i004 @atom:822_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:823_b024_a024_d024_i024 @atom:823_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:824_b045_a045_d045_i045 @atom:824_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:825_b005_a005_d005_i005 @atom:825_b005_a005_d005_i005 0.17 3.12 - pair_coeff @atom:826_b007_a007_d007_i007 @atom:826_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:827_b013_a013_d013_i013 @atom:827_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:828_b013_a013_d013_i013 @atom:828_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:829_b086_a086_d086_i086 @atom:829_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:830_b086_a086_d086_i086 @atom:830_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:831_b086_a086_d086_i086 @atom:831_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:832_b086_a086_d086_i086 @atom:832_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:833_b048_a048_d048_i048 @atom:833_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 0.0125 1.96 - pair_coeff @atom:835_b013_a013_d013_i013 @atom:835_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:836_b013_a013_d013_i013 @atom:836_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:837_b013_a013_d013_i013 @atom:837_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:838_b066_a066_d066_i066 @atom:838_b066_a066_d066_i066 0.6 3.75 - pair_coeff @atom:839_b046_a046_d046_i046 @atom:839_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:840_b024_a024_d024_i024 @atom:840_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:841_b048_a048_d048_i048 @atom:841_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:842_b048_a048_d048_i048 @atom:842_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:843_b024_a024_d024_i024 @atom:843_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:844_b048_a048_d048_i048 @atom:844_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:845_b003_a003_d003_i003 @atom:845_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:846_b004_a004_d004_i004 @atom:846_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 0.17 3.25 - pair_coeff @atom:848_b013_a013_d013_i013 @atom:848_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:849_b013_a013_d013_i013 @atom:849_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:850_b013_a013_d013_i013 @atom:850_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:851_b013_a013_d013_i013 @atom:851_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:852_b046_a046_d046_i046 @atom:852_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:853_b003_a003_d003_i003 @atom:853_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:854_b004_a004_d004_i004 @atom:854_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:855_b046_a046_d046_i046 @atom:855_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:856_b013_a013_d013_i013 @atom:856_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:857_b013_a013_d013_i013 @atom:857_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:858_b013_a013_d013_i013 @atom:858_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:859_b013_a013_d013_i013 @atom:859_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:860_b013_a013_d013_i013 @atom:860_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:861_b013_a013_d013_i013 @atom:861_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:862_b013_a013_d013_i013 @atom:862_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:863_b013_a013_d013_i013 @atom:863_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:864_b013_a013_d013_i013 @atom:864_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:865_b013_a013_d013_i013 @atom:865_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:870_b045_a045_d045_i045 @atom:870_b045_a045_d045_i045 0.03 2.5 - pair_coeff @atom:871_b013_a013_d013_i013 @atom:871_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:872_b013_a013_d013_i013 @atom:872_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:873_b013_a013_d013_i013 @atom:873_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:874_b013_a013_d013_i013 @atom:874_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:875_b001_a001_d001_i001 @atom:875_b001_a001_d001_i001 0.72 3.08 - pair_coeff @atom:876_b021_a021_d021_i021 @atom:876_b021_a021_d021_i021 0.11779 4.18 - pair_coeff @atom:877_b065_a065_d065_i065 @atom:877_b065_a065_d065_i065 0.09 4.51 - pair_coeff @atom:878_b066_a066_d066_i066 @atom:878_b066_a066_d066_i066 0.07 5.15 - pair_coeff @atom:879_b068_a068_d068_i068 @atom:879_b068_a068_d068_i068 0.018279 2.7 - pair_coeff @atom:880_b069_a069_d069_i069 @atom:880_b069_a069_d069_i069 0.002772 3.35 - pair_coeff @atom:881_b070_a070_d070_i070 @atom:881_b070_a070_d070_i070 0.000328 4.06 - pair_coeff @atom:882_b071_a071_d071_i071 @atom:882_b071_a071_d071_i071 0.000171 4.32 - pair_coeff @atom:883_b072_a072_d072_i072 @atom:883_b072_a072_d072_i072 8.1e-05 4.82 - pair_coeff @atom:884_b073_a073_d073_i073 @atom:884_b073_a073_d073_i073 0.875044 2.91 - pair_coeff @atom:885_b074_a074_d074_i074 @atom:885_b074_a074_d074_i074 0.449657 3.47 - pair_coeff @atom:886_b075_a075_d075_i075 @atom:886_b075_a075_d075_i075 0.118226 3.82 - pair_coeff @atom:887_b076_a076_d076_i076 @atom:887_b076_a076_d076_i076 0.047096 4.18 - pair_coeff @atom:888_b013_a013_d013_i013 @atom:888_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:889_b013_a013_d013_i013 @atom:889_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:890_b013_a013_d013_i013 @atom:890_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:891_b013_a013_d013_i013 @atom:891_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:892_b046_a046_d046_i046 @atom:892_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:893_b053_a053_d053_i053 @atom:893_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:894_b048_a048_d048_i048 @atom:894_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:895_b053_a053_d053_i053 @atom:895_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:896_b048_a048_d048_i048 @atom:896_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 0.076 3.55 - pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 0.076 3.55 - pair_coeff @atom:899_b046_a046_d046_i046 @atom:899_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:900_b047_a047_d047_i047 @atom:900_b047_a047_d047_i047 0.086 3.3 - pair_coeff @atom:901_b047_a047_d047_i047 @atom:901_b047_a047_d047_i047 0.086 3.3 - pair_coeff @atom:902_b047_a047_d047_i047 @atom:902_b047_a047_d047_i047 0.086 3.3 - pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 0.086 3.3 - pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 0.086 3.3 - pair_coeff @atom:905_b004_a004_d004_i004 @atom:905_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:906_b013_a013_d013_i013 @atom:906_b013_a013_d013_i013 0.066 3.5 - } #(end of pair_coeffs) - - - - # ------- Bonded Interactions: ------- - # http://lammps.sandia.gov/doc/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - write_once("In Settings") { - bond_coeff @bond:001_002 367.0 1.38 - bond_coeff @bond:001_003 420.0 1.357 - bond_coeff @bond:001_013 367.0 1.36 - bond_coeff @bond:001_019 450.0 1.279 - bond_coeff @bond:001_025 300.0 0.3 - bond_coeff @bond:001_047 420.0 1.34 - bond_coeff @bond:001_048 420.0 1.354 - bond_coeff @bond:001_082 420.0 1.354 - bond_coeff @bond:001_083 420.0 1.354 - bond_coeff @bond:001_084 420.0 1.354 - bond_coeff @bond:001_087 420.0 1.354 - bond_coeff @bond:001_088 420.0 1.354 - bond_coeff @bond:001_108 461.0 1.57 - bond_coeff @bond:002_002 260.0 1.526 - bond_coeff @bond:002_003 317.0 1.522 - bond_coeff @bond:002_005 386.0 1.425 - bond_coeff @bond:002_006 260.0 1.526 - bond_coeff @bond:002_010 260.0 1.526 - bond_coeff @bond:002_011 317.0 1.5 - bond_coeff @bond:002_012 317.0 1.51 - bond_coeff @bond:002_013 260.0 1.526 - bond_coeff @bond:002_014 317.0 1.5 - bond_coeff @bond:002_015 222.0 1.81 - bond_coeff @bond:002_016 222.0 1.81 - bond_coeff @bond:002_020 320.0 1.425 - bond_coeff @bond:002_024 337.0 1.449 - bond_coeff @bond:002_044 382.0 1.448 - bond_coeff @bond:002_048 317.0 1.51 - bond_coeff @bond:002_051 260.0 1.526 - bond_coeff @bond:002_053 367.0 1.471 - bond_coeff @bond:002_055 337.0 1.463 - bond_coeff @bond:002_080 317.0 1.495 - bond_coeff @bond:003_003 350.0 1.51 - bond_coeff @bond:003_004 570.0 1.229 - bond_coeff @bond:003_005 450.0 1.364 - bond_coeff @bond:003_006 317.0 1.522 - bond_coeff @bond:003_010 317.0 1.522 - bond_coeff @bond:003_012 469.0 1.4 - bond_coeff @bond:003_013 317.0 1.522 - bond_coeff @bond:003_019 400.0 1.444 - bond_coeff @bond:003_020 214.0 1.327 - bond_coeff @bond:003_021 300.0 1.79 - bond_coeff @bond:003_024 490.0 1.335 - bond_coeff @bond:003_044 317.0 1.522 - bond_coeff @bond:003_046 340.0 1.09 - bond_coeff @bond:003_047 410.0 1.444 - bond_coeff @bond:003_048 400.0 1.49 - bond_coeff @bond:003_050 385.0 1.46 - bond_coeff @bond:003_052 656.0 1.25 - bond_coeff @bond:003_056 457.0 1.358 - bond_coeff @bond:003_057 418.0 1.388 - bond_coeff @bond:003_060 447.0 1.419 - bond_coeff @bond:003_065 300.0 1.98 - bond_coeff @bond:003_084 400.0 1.49 - bond_coeff @bond:003_086 385.0 1.46 - bond_coeff @bond:003_105 424.0 1.383 - bond_coeff @bond:003_107 490.0 1.335 - bond_coeff @bond:004_025 553.0 0.3 - bond_coeff @bond:004_064 525.0 1.48 - bond_coeff @bond:004_089 570.0 1.229 - bond_coeff @bond:004_110 700.0 1.171 - bond_coeff @bond:005_006 386.0 1.425 - bond_coeff @bond:005_007 553.0 0.945 - bond_coeff @bond:005_010 386.0 1.425 - bond_coeff @bond:005_013 320.0 1.41 - bond_coeff @bond:005_020 250.0 1.47 - bond_coeff @bond:005_024 400.0 1.38 - bond_coeff @bond:005_025 340.0 0.3 - bond_coeff @bond:005_044 320.0 1.45 - bond_coeff @bond:005_047 450.0 1.37 - bond_coeff @bond:005_048 450.0 1.364 - bond_coeff @bond:005_051 320.0 1.38 - bond_coeff @bond:005_064 230.0 1.61 - bond_coeff @bond:005_079 450.0 1.67 - bond_coeff @bond:005_106 94.0 1.8 - bond_coeff @bond:005_108 374.0 1.64 - bond_coeff @bond:006_006 260.0 1.526 - bond_coeff @bond:006_010 260.0 1.526 - bond_coeff @bond:006_011 317.0 1.5 - bond_coeff @bond:006_013 260.0 1.526 - bond_coeff @bond:006_014 317.0 1.5 - bond_coeff @bond:006_015 222.0 1.81 - bond_coeff @bond:006_016 222.0 1.81 - bond_coeff @bond:006_020 320.0 1.425 - bond_coeff @bond:006_024 337.0 1.449 - bond_coeff @bond:006_044 382.0 1.448 - bond_coeff @bond:006_047 317.0 1.51 - bond_coeff @bond:006_051 260.0 1.526 - bond_coeff @bond:006_053 367.0 1.471 - bond_coeff @bond:006_055 337.0 1.463 - bond_coeff @bond:006_079 222.0 1.81 - bond_coeff @bond:006_105 337.0 1.475 - bond_coeff @bond:007_020 553.0 0.945 - bond_coeff @bond:007_025 340.0 0.1 - bond_coeff @bond:009_009 530.0 1.34 - bond_coeff @bond:009_011 530.0 1.34 - bond_coeff @bond:009_014 530.0 1.34 - bond_coeff @bond:010_010 260.0 1.526 - bond_coeff @bond:010_011 317.0 1.5 - bond_coeff @bond:010_014 317.0 1.5 - bond_coeff @bond:010_020 320.0 1.425 - bond_coeff @bond:010_024 337.0 1.449 - bond_coeff @bond:010_044 382.0 1.448 - bond_coeff @bond:010_105 337.0 1.475 - bond_coeff @bond:011_011 530.0 1.34 - bond_coeff @bond:011_013 317.0 1.5 - bond_coeff @bond:011_014 530.0 1.34 - bond_coeff @bond:011_079 222.0 1.76 - bond_coeff @bond:012_012 469.0 1.4 - bond_coeff @bond:012_048 469.0 1.4 - bond_coeff @bond:012_060 469.0 1.4 - bond_coeff @bond:012_081 469.0 1.4 - bond_coeff @bond:013_013 268.0 1.529 - bond_coeff @bond:013_014 317.0 1.5 - bond_coeff @bond:013_015 222.0 1.81 - bond_coeff @bond:013_016 222.0 1.81 - bond_coeff @bond:013_018 390.0 1.43 - bond_coeff @bond:013_019 390.0 1.47 - bond_coeff @bond:013_020 320.0 1.41 - bond_coeff @bond:013_021 245.0 1.781 - bond_coeff @bond:013_022 340.0 1.79 - bond_coeff @bond:013_024 337.0 1.449 - bond_coeff @bond:013_025 340.0 0.3 - bond_coeff @bond:013_044 382.0 1.448 - bond_coeff @bond:013_046 340.0 1.09 - bond_coeff @bond:013_047 317.0 1.51 - bond_coeff @bond:013_048 317.0 1.51 - bond_coeff @bond:013_050 317.0 1.51 - bond_coeff @bond:013_051 268.0 1.529 - bond_coeff @bond:013_053 367.0 1.471 - bond_coeff @bond:013_055 337.0 1.463 - bond_coeff @bond:013_056 337.0 1.449 - bond_coeff @bond:013_057 337.0 1.475 - bond_coeff @bond:013_060 317.0 1.51 - bond_coeff @bond:013_064 212.0 1.843 - bond_coeff @bond:013_065 245.0 1.945 - bond_coeff @bond:013_066 200.0 2.19 - bond_coeff @bond:013_079 340.0 1.77 - bond_coeff @bond:013_080 317.0 1.495 - bond_coeff @bond:013_083 317.0 1.504 - bond_coeff @bond:013_084 317.0 1.504 - bond_coeff @bond:013_085 317.0 1.504 - bond_coeff @bond:013_087 317.0 1.495 - bond_coeff @bond:013_090 337.0 1.449 - bond_coeff @bond:013_091 280.0 1.51 - bond_coeff @bond:013_095 532.8 1.46 - bond_coeff @bond:013_101 382.0 1.448 - bond_coeff @bond:013_102 375.0 1.49 - bond_coeff @bond:013_104 212.0 1.82 - bond_coeff @bond:013_105 337.0 1.475 - bond_coeff @bond:013_107 337.0 1.449 - bond_coeff @bond:013_108 187.0 1.86 - bond_coeff @bond:013_109 317.0 1.51 - bond_coeff @bond:014_014 530.0 1.34 - bond_coeff @bond:015_017 274.0 1.336 - bond_coeff @bond:015_048 250.0 1.74 - bond_coeff @bond:016_016 166.0 2.038 - bond_coeff @bond:016_019 300.0 1.685 - bond_coeff @bond:016_024 250.0 1.73 - bond_coeff @bond:016_025 340.0 0.5 - bond_coeff @bond:016_047 250.0 1.76 - bond_coeff @bond:016_048 250.0 1.76 - bond_coeff @bond:016_061 250.0 1.73 - bond_coeff @bond:016_082 250.0 1.76 - bond_coeff @bond:016_084 250.0 1.74 - bond_coeff @bond:016_091 222.0 1.81 - bond_coeff @bond:016_108 144.0 2.15 - bond_coeff @bond:017_025 340.0 0.1 - bond_coeff @bond:018_018 550.0 1.12 - bond_coeff @bond:018_019 650.0 1.157 - bond_coeff @bond:018_048 400.0 1.41 - bond_coeff @bond:018_056 550.0 1.24 - bond_coeff @bond:019_019 1150.0 1.21 - bond_coeff @bond:019_021 330.0 1.637 - bond_coeff @bond:019_046 420.0 1.08 - bond_coeff @bond:019_047 400.0 1.426 - bond_coeff @bond:019_048 400.0 1.451 - bond_coeff @bond:019_050 400.0 1.426 - bond_coeff @bond:019_065 330.0 1.784 - bond_coeff @bond:019_088 400.0 1.451 - bond_coeff @bond:019_091 400.0 1.451 - bond_coeff @bond:020_020 250.0 1.47 - bond_coeff @bond:020_021 200.0 1.69 - bond_coeff @bond:020_024 320.0 1.45 - bond_coeff @bond:020_025 340.0 0.3 - bond_coeff @bond:020_044 320.0 1.45 - bond_coeff @bond:020_047 450.0 1.37 - bond_coeff @bond:020_048 450.0 1.364 - bond_coeff @bond:020_051 320.0 1.38 - bond_coeff @bond:020_060 340.0 1.36 - bond_coeff @bond:020_061 462.0 1.399 - bond_coeff @bond:020_064 230.0 1.61 - bond_coeff @bond:020_082 462.0 1.357 - bond_coeff @bond:020_084 340.0 1.36 - bond_coeff @bond:020_108 374.0 1.64 - bond_coeff @bond:021_025 300.0 0.3 - bond_coeff @bond:021_047 300.0 1.725 - bond_coeff @bond:021_048 300.0 1.725 - bond_coeff @bond:021_082 300.0 1.725 - bond_coeff @bond:021_083 300.0 1.725 - bond_coeff @bond:021_084 300.0 1.725 - bond_coeff @bond:021_087 300.0 1.725 - bond_coeff @bond:021_088 300.0 1.725 - bond_coeff @bond:021_108 223.0 2.02 - bond_coeff @bond:022_023 700.0 1.53 - bond_coeff @bond:022_025 340.0 0.5 - bond_coeff @bond:023_025 340.0 0.3 - bond_coeff @bond:023_079 700.0 1.44 - bond_coeff @bond:024_025 367.0 0.3 - bond_coeff @bond:024_045 434.0 1.01 - bond_coeff @bond:024_048 427.0 1.381 - bond_coeff @bond:024_059 427.0 1.381 - bond_coeff @bond:024_079 434.0 1.67 - bond_coeff @bond:024_084 427.0 1.381 - bond_coeff @bond:024_088 427.0 1.381 - bond_coeff @bond:024_091 337.0 1.449 - bond_coeff @bond:024_103 500.0 1.27 - bond_coeff @bond:024_106 40.0 2.05 - bond_coeff @bond:025_025 340.0 0.3 - bond_coeff @bond:025_044 340.0 0.3 - bond_coeff @bond:025_045 340.0 0.1 - bond_coeff @bond:025_046 340.0 0.3 - bond_coeff @bond:025_047 340.0 0.3 - bond_coeff @bond:025_048 367.0 0.3 - bond_coeff @bond:025_049 340.0 0.3 - bond_coeff @bond:025_053 340.0 0.3 - bond_coeff @bond:025_056 367.0 0.3 - bond_coeff @bond:025_061 367.0 0.3 - bond_coeff @bond:025_065 300.0 0.3 - bond_coeff @bond:025_103 340.0 0.1 - bond_coeff @bond:031_032 600.0 0.9572 - bond_coeff @bond:031_033 900.0 0.15 - bond_coeff @bond:031_106 40.0 2.05 - bond_coeff @bond:034_035 529.6 0.9572 - bond_coeff @bond:036_037 600.0 0.9572 - bond_coeff @bond:036_038 900.0 0.175 - bond_coeff @bond:039_040 600.0 0.9572 - bond_coeff @bond:039_041 900.0 0.7 - bond_coeff @bond:042_043 600.0 1.0 - bond_coeff @bond:044_044 350.0 1.445 - bond_coeff @bond:044_045 434.0 1.01 - bond_coeff @bond:044_048 481.0 1.34 - bond_coeff @bond:044_079 340.0 1.77 - bond_coeff @bond:044_091 382.0 1.448 - bond_coeff @bond:044_108 266.0 1.74 - bond_coeff @bond:045_053 434.0 1.01 - bond_coeff @bond:045_055 434.0 1.01 - bond_coeff @bond:045_056 434.0 1.01 - bond_coeff @bond:045_057 434.0 1.01 - bond_coeff @bond:045_101 434.0 1.01 - bond_coeff @bond:045_105 434.0 1.01 - bond_coeff @bond:045_108 166.0 1.48 - bond_coeff @bond:046_047 340.0 1.08 - bond_coeff @bond:046_050 340.0 1.08 - bond_coeff @bond:046_051 340.0 1.09 - bond_coeff @bond:046_080 340.0 1.08 - bond_coeff @bond:046_091 340.0 1.088 - bond_coeff @bond:046_095 532.8 1.084 - bond_coeff @bond:046_108 166.0 1.48 - bond_coeff @bond:046_109 340.0 1.08 - bond_coeff @bond:047_047 549.0 1.34 - bond_coeff @bond:047_048 427.0 1.433 - bond_coeff @bond:047_050 549.0 1.34 - bond_coeff @bond:047_057 448.0 1.365 - bond_coeff @bond:047_058 367.0 1.08 - bond_coeff @bond:047_065 300.0 1.9 - bond_coeff @bond:047_066 250.0 2.08 - bond_coeff @bond:047_086 385.0 1.46 - bond_coeff @bond:047_091 317.0 1.51 - bond_coeff @bond:047_105 448.0 1.365 - bond_coeff @bond:047_110 700.0 1.305 - bond_coeff @bond:048_048 469.0 1.4 - bond_coeff @bond:048_049 367.0 1.08 - bond_coeff @bond:048_050 427.0 1.433 - bond_coeff @bond:048_053 400.0 1.45 - bond_coeff @bond:048_055 481.0 1.34 - bond_coeff @bond:048_056 483.0 1.339 - bond_coeff @bond:048_057 427.0 1.381 - bond_coeff @bond:048_060 469.0 1.404 - bond_coeff @bond:048_061 414.0 1.391 - bond_coeff @bond:048_064 220.0 1.78 - bond_coeff @bond:048_065 300.0 1.87 - bond_coeff @bond:048_066 250.0 2.08 - bond_coeff @bond:048_079 340.0 1.77 - bond_coeff @bond:048_081 469.0 1.4 - bond_coeff @bond:048_084 546.0 1.367 - bond_coeff @bond:048_086 469.0 1.4 - bond_coeff @bond:048_088 469.0 1.421 - bond_coeff @bond:048_091 317.0 1.49 - bond_coeff @bond:048_101 382.0 1.385 - bond_coeff @bond:048_102 400.0 1.46 - bond_coeff @bond:048_109 427.0 1.433 - bond_coeff @bond:049_059 367.0 1.08 - bond_coeff @bond:049_062 340.0 1.08 - bond_coeff @bond:049_082 367.0 1.08 - bond_coeff @bond:049_083 367.0 1.08 - bond_coeff @bond:049_084 367.0 1.08 - bond_coeff @bond:049_085 367.0 1.08 - bond_coeff @bond:049_087 367.0 1.08 - bond_coeff @bond:049_088 367.0 1.08 - bond_coeff @bond:050_050 385.0 1.46 - bond_coeff @bond:050_056 457.0 1.29 - bond_coeff @bond:050_084 549.0 1.365 - bond_coeff @bond:050_109 385.0 1.46 - bond_coeff @bond:051_105 337.0 1.475 - bond_coeff @bond:052_064 525.0 1.48 - bond_coeff @bond:053_054 434.0 1.01 - bond_coeff @bond:054_055 434.0 1.01 - bond_coeff @bond:055_059 481.0 1.34 - bond_coeff @bond:055_082 481.0 1.34 - bond_coeff @bond:056_056 500.0 1.32 - bond_coeff @bond:056_059 502.0 1.324 - bond_coeff @bond:056_060 461.0 1.354 - bond_coeff @bond:056_082 461.0 1.354 - bond_coeff @bond:056_086 483.0 1.339 - bond_coeff @bond:056_103 550.0 1.21 - bond_coeff @bond:056_109 457.0 1.29 - bond_coeff @bond:057_060 436.0 1.374 - bond_coeff @bond:057_061 400.0 1.349 - bond_coeff @bond:057_062 440.0 1.371 - bond_coeff @bond:057_081 428.0 1.38 - bond_coeff @bond:057_082 477.0 1.343 - bond_coeff @bond:057_084 427.0 1.381 - bond_coeff @bond:057_085 427.0 1.381 - bond_coeff @bond:057_086 385.0 1.44 - bond_coeff @bond:058_083 367.0 1.08 - bond_coeff @bond:058_084 367.0 1.08 - bond_coeff @bond:059_063 367.0 1.08 - bond_coeff @bond:060_060 520.0 1.37 - bond_coeff @bond:060_061 414.0 1.391 - bond_coeff @bond:060_080 388.0 1.459 - bond_coeff @bond:060_081 447.0 1.419 - bond_coeff @bond:060_087 469.0 1.424 - bond_coeff @bond:060_105 436.0 1.374 - bond_coeff @bond:061_061 400.0 1.28 - bond_coeff @bond:061_062 529.0 1.304 - bond_coeff @bond:061_082 488.0 1.335 - bond_coeff @bond:061_083 410.0 1.394 - bond_coeff @bond:061_084 410.0 1.394 - bond_coeff @bond:061_088 410.0 1.32 - bond_coeff @bond:062_063 367.0 1.08 - bond_coeff @bond:062_105 440.0 1.371 - bond_coeff @bond:063_082 367.0 1.08 - bond_coeff @bond:064_108 108.0 2.25 - bond_coeff @bond:065_082 300.0 1.87 - bond_coeff @bond:065_083 300.0 1.87 - bond_coeff @bond:065_084 300.0 1.87 - bond_coeff @bond:065_087 300.0 1.87 - bond_coeff @bond:065_088 300.0 1.87 - bond_coeff @bond:065_108 151.0 2.19 - bond_coeff @bond:066_082 250.0 2.08 - bond_coeff @bond:066_083 250.0 2.08 - bond_coeff @bond:066_084 250.0 2.08 - bond_coeff @bond:066_087 250.0 2.08 - bond_coeff @bond:066_088 250.0 2.08 - bond_coeff @bond:066_108 108.0 2.44 - bond_coeff @bond:077_078 500.0 1.8 - bond_coeff @bond:080_084 546.0 1.352 - bond_coeff @bond:082_086 385.0 1.46 - bond_coeff @bond:082_087 520.0 1.37 - bond_coeff @bond:083_084 520.0 1.37 - bond_coeff @bond:083_086 385.0 1.46 - bond_coeff @bond:084_084 512.0 1.375 - bond_coeff @bond:084_086 385.0 1.46 - bond_coeff @bond:084_087 546.0 1.367 - bond_coeff @bond:084_088 520.0 1.37 - bond_coeff @bond:085_085 520.0 1.37 - bond_coeff @bond:086_086 385.0 1.46 - bond_coeff @bond:086_087 385.0 1.46 - bond_coeff @bond:086_088 385.0 1.46 - bond_coeff @bond:087_087 469.0 1.424 - bond_coeff @bond:087_088 469.0 1.424 - bond_coeff @bond:089_090 490.0 1.335 - bond_coeff @bond:089_091 317.0 1.522 - bond_coeff @bond:090_091 337.0 1.449 - bond_coeff @bond:091_091 260.0 1.52 - bond_coeff @bond:102_103 550.0 1.225 - bond_coeff @bond:108_108 94.0 2.32 - bond_coeff @bond:109_109 549.0 1.345 - } #(end of bond_coeffs) - - # Rules for assigning bond types by atom type: - # BondTypeName AtomType1 AtomType2 - # (* = wildcard) - - write_once("Data Bonds By Type") { - @bond:001_002 @atom:*_b001*_a*_d*_i* @atom:*_b002*_a*_d*_i* - @bond:001_003 @atom:*_b001*_a*_d*_i* @atom:*_b003*_a*_d*_i* - @bond:001_013 @atom:*_b001*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:001_019 @atom:*_b001*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:001_025 @atom:*_b001*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:001_047 @atom:*_b001*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:001_048 @atom:*_b001*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:001_082 @atom:*_b001*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:001_083 @atom:*_b001*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:001_084 @atom:*_b001*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:001_087 @atom:*_b001*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:001_088 @atom:*_b001*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:001_108 @atom:*_b001*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:002_002 @atom:*_b002*_a*_d*_i* @atom:*_b002*_a*_d*_i* - @bond:002_003 @atom:*_b002*_a*_d*_i* @atom:*_b003*_a*_d*_i* - @bond:002_005 @atom:*_b002*_a*_d*_i* @atom:*_b005*_a*_d*_i* - @bond:002_006 @atom:*_b002*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:002_010 @atom:*_b002*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:002_011 @atom:*_b002*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:002_012 @atom:*_b002*_a*_d*_i* @atom:*_b012*_a*_d*_i* - @bond:002_013 @atom:*_b002*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:002_014 @atom:*_b002*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:002_015 @atom:*_b002*_a*_d*_i* @atom:*_b015*_a*_d*_i* - @bond:002_016 @atom:*_b002*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:002_020 @atom:*_b002*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:002_024 @atom:*_b002*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:002_044 @atom:*_b002*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:002_048 @atom:*_b002*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:002_051 @atom:*_b002*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:002_053 @atom:*_b002*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:002_055 @atom:*_b002*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:002_080 @atom:*_b002*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:003_003 @atom:*_b003*_a*_d*_i* @atom:*_b003*_a*_d*_i* - @bond:003_004 @atom:*_b003*_a*_d*_i* @atom:*_b004*_a*_d*_i* - @bond:003_005 @atom:*_b003*_a*_d*_i* @atom:*_b005*_a*_d*_i* - @bond:003_006 @atom:*_b003*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:003_010 @atom:*_b003*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:003_012 @atom:*_b003*_a*_d*_i* @atom:*_b012*_a*_d*_i* - @bond:003_013 @atom:*_b003*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:003_019 @atom:*_b003*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:003_020 @atom:*_b003*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:003_021 @atom:*_b003*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:003_024 @atom:*_b003*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:003_044 @atom:*_b003*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:003_046 @atom:*_b003*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:003_047 @atom:*_b003*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:003_048 @atom:*_b003*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:003_050 @atom:*_b003*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:003_052 @atom:*_b003*_a*_d*_i* @atom:*_b052*_a*_d*_i* - @bond:003_056 @atom:*_b003*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:003_057 @atom:*_b003*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:003_060 @atom:*_b003*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:003_065 @atom:*_b003*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:003_084 @atom:*_b003*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:003_086 @atom:*_b003*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:003_105 @atom:*_b003*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:003_107 @atom:*_b003*_a*_d*_i* @atom:*_b107*_a*_d*_i* - @bond:004_025 @atom:*_b004*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:004_064 @atom:*_b004*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:004_089 @atom:*_b004*_a*_d*_i* @atom:*_b089*_a*_d*_i* - @bond:004_110 @atom:*_b004*_a*_d*_i* @atom:*_b110*_a*_d*_i* - @bond:005_006 @atom:*_b005*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:005_007 @atom:*_b005*_a*_d*_i* @atom:*_b007*_a*_d*_i* - @bond:005_010 @atom:*_b005*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:005_013 @atom:*_b005*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:005_020 @atom:*_b005*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:005_024 @atom:*_b005*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:005_025 @atom:*_b005*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:005_044 @atom:*_b005*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:005_047 @atom:*_b005*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:005_048 @atom:*_b005*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:005_051 @atom:*_b005*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:005_064 @atom:*_b005*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:005_079 @atom:*_b005*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:005_106 @atom:*_b005*_a*_d*_i* @atom:*_b106*_a*_d*_i* - @bond:005_108 @atom:*_b005*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:006_006 @atom:*_b006*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:006_010 @atom:*_b006*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:006_011 @atom:*_b006*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:006_013 @atom:*_b006*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:006_014 @atom:*_b006*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:006_015 @atom:*_b006*_a*_d*_i* @atom:*_b015*_a*_d*_i* - @bond:006_016 @atom:*_b006*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:006_020 @atom:*_b006*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:006_024 @atom:*_b006*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:006_044 @atom:*_b006*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:006_047 @atom:*_b006*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:006_051 @atom:*_b006*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:006_053 @atom:*_b006*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:006_055 @atom:*_b006*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:006_079 @atom:*_b006*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:006_105 @atom:*_b006*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:007_020 @atom:*_b007*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:007_025 @atom:*_b007*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:009_009 @atom:*_b009*_a*_d*_i* @atom:*_b009*_a*_d*_i* - @bond:009_011 @atom:*_b009*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:009_014 @atom:*_b009*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:010_010 @atom:*_b010*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:010_011 @atom:*_b010*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:010_014 @atom:*_b010*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:010_020 @atom:*_b010*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:010_024 @atom:*_b010*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:010_044 @atom:*_b010*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:010_105 @atom:*_b010*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:011_011 @atom:*_b011*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:011_013 @atom:*_b011*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:011_014 @atom:*_b011*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:011_079 @atom:*_b011*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:012_012 @atom:*_b012*_a*_d*_i* @atom:*_b012*_a*_d*_i* - @bond:012_048 @atom:*_b012*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:012_060 @atom:*_b012*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:012_081 @atom:*_b012*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:013_013 @atom:*_b013*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:013_014 @atom:*_b013*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:013_015 @atom:*_b013*_a*_d*_i* @atom:*_b015*_a*_d*_i* - @bond:013_016 @atom:*_b013*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:013_018 @atom:*_b013*_a*_d*_i* @atom:*_b018*_a*_d*_i* - @bond:013_019 @atom:*_b013*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:013_020 @atom:*_b013*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:013_021 @atom:*_b013*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:013_022 @atom:*_b013*_a*_d*_i* @atom:*_b022*_a*_d*_i* - @bond:013_024 @atom:*_b013*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:013_025 @atom:*_b013*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:013_044 @atom:*_b013*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:013_046 @atom:*_b013*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:013_047 @atom:*_b013*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:013_048 @atom:*_b013*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:013_050 @atom:*_b013*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:013_051 @atom:*_b013*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:013_053 @atom:*_b013*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:013_055 @atom:*_b013*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:013_056 @atom:*_b013*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:013_057 @atom:*_b013*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:013_060 @atom:*_b013*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:013_064 @atom:*_b013*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:013_065 @atom:*_b013*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:013_066 @atom:*_b013*_a*_d*_i* @atom:*_b066*_a*_d*_i* - @bond:013_079 @atom:*_b013*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:013_080 @atom:*_b013*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:013_083 @atom:*_b013*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:013_084 @atom:*_b013*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:013_085 @atom:*_b013*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:013_087 @atom:*_b013*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:013_090 @atom:*_b013*_a*_d*_i* @atom:*_b090*_a*_d*_i* - @bond:013_091 @atom:*_b013*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:013_095 @atom:*_b013*_a*_d*_i* @atom:*_b095*_a*_d*_i* - @bond:013_101 @atom:*_b013*_a*_d*_i* @atom:*_b101*_a*_d*_i* - @bond:013_102 @atom:*_b013*_a*_d*_i* @atom:*_b102*_a*_d*_i* - @bond:013_104 @atom:*_b013*_a*_d*_i* @atom:*_b104*_a*_d*_i* - @bond:013_105 @atom:*_b013*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:013_107 @atom:*_b013*_a*_d*_i* @atom:*_b107*_a*_d*_i* - @bond:013_108 @atom:*_b013*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:013_109 @atom:*_b013*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:014_014 @atom:*_b014*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:015_017 @atom:*_b015*_a*_d*_i* @atom:*_b017*_a*_d*_i* - @bond:015_048 @atom:*_b015*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:016_016 @atom:*_b016*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:016_019 @atom:*_b016*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:016_024 @atom:*_b016*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:016_025 @atom:*_b016*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:016_047 @atom:*_b016*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:016_048 @atom:*_b016*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:016_061 @atom:*_b016*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:016_082 @atom:*_b016*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:016_084 @atom:*_b016*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:016_091 @atom:*_b016*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:016_108 @atom:*_b016*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:017_025 @atom:*_b017*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:018_018 @atom:*_b018*_a*_d*_i* @atom:*_b018*_a*_d*_i* - @bond:018_019 @atom:*_b018*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:018_048 @atom:*_b018*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:018_056 @atom:*_b018*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:019_019 @atom:*_b019*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:019_021 @atom:*_b019*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:019_046 @atom:*_b019*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:019_047 @atom:*_b019*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:019_048 @atom:*_b019*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:019_050 @atom:*_b019*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:019_065 @atom:*_b019*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:019_088 @atom:*_b019*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:019_091 @atom:*_b019*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:020_020 @atom:*_b020*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:020_021 @atom:*_b020*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:020_024 @atom:*_b020*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:020_025 @atom:*_b020*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:020_044 @atom:*_b020*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:020_047 @atom:*_b020*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:020_048 @atom:*_b020*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:020_051 @atom:*_b020*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:020_060 @atom:*_b020*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:020_061 @atom:*_b020*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:020_064 @atom:*_b020*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:020_082 @atom:*_b020*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:020_084 @atom:*_b020*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:020_108 @atom:*_b020*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:021_025 @atom:*_b021*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:021_047 @atom:*_b021*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:021_048 @atom:*_b021*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:021_082 @atom:*_b021*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:021_083 @atom:*_b021*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:021_084 @atom:*_b021*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:021_087 @atom:*_b021*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:021_088 @atom:*_b021*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:021_108 @atom:*_b021*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:022_023 @atom:*_b022*_a*_d*_i* @atom:*_b023*_a*_d*_i* - @bond:022_025 @atom:*_b022*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:023_025 @atom:*_b023*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:023_079 @atom:*_b023*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:024_025 @atom:*_b024*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:024_045 @atom:*_b024*_a*_d*_i* @atom:*_b045*_a*_d*_i* - @bond:024_048 @atom:*_b024*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:024_059 @atom:*_b024*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:024_079 @atom:*_b024*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:024_084 @atom:*_b024*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:024_088 @atom:*_b024*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:024_091 @atom:*_b024*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:024_103 @atom:*_b024*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:024_106 @atom:*_b024*_a*_d*_i* @atom:*_b106*_a*_d*_i* - @bond:025_025 @atom:*_b025*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:025_044 @atom:*_b025*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:025_045 @atom:*_b025*_a*_d*_i* @atom:*_b045*_a*_d*_i* - @bond:025_046 @atom:*_b025*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:025_047 @atom:*_b025*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:025_048 @atom:*_b025*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:025_049 @atom:*_b025*_a*_d*_i* @atom:*_b049*_a*_d*_i* - @bond:025_053 @atom:*_b025*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:025_056 @atom:*_b025*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:025_061 @atom:*_b025*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:025_065 @atom:*_b025*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:025_103 @atom:*_b025*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:031_032 @atom:*_b031*_a*_d*_i* @atom:*_b032*_a*_d*_i* - @bond:031_033 @atom:*_b031*_a*_d*_i* @atom:*_b033*_a*_d*_i* - @bond:031_106 @atom:*_b031*_a*_d*_i* @atom:*_b106*_a*_d*_i* - @bond:034_035 @atom:*_b034*_a*_d*_i* @atom:*_b035*_a*_d*_i* - @bond:036_037 @atom:*_b036*_a*_d*_i* @atom:*_b037*_a*_d*_i* - @bond:036_038 @atom:*_b036*_a*_d*_i* @atom:*_b038*_a*_d*_i* - @bond:039_040 @atom:*_b039*_a*_d*_i* @atom:*_b040*_a*_d*_i* - @bond:039_041 @atom:*_b039*_a*_d*_i* @atom:*_b041*_a*_d*_i* - @bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i* - @bond:044_044 @atom:*_b044*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:044_045 @atom:*_b044*_a*_d*_i* @atom:*_b045*_a*_d*_i* - @bond:044_048 @atom:*_b044*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:044_079 @atom:*_b044*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:044_091 @atom:*_b044*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:044_108 @atom:*_b044*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:045_053 @atom:*_b045*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:045_055 @atom:*_b045*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:045_056 @atom:*_b045*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:045_057 @atom:*_b045*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:045_101 @atom:*_b045*_a*_d*_i* @atom:*_b101*_a*_d*_i* - @bond:045_105 @atom:*_b045*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:045_108 @atom:*_b045*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:046_047 @atom:*_b046*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:046_050 @atom:*_b046*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:046_051 @atom:*_b046*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:046_080 @atom:*_b046*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:046_091 @atom:*_b046*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:046_095 @atom:*_b046*_a*_d*_i* @atom:*_b095*_a*_d*_i* - @bond:046_108 @atom:*_b046*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:046_109 @atom:*_b046*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:047_047 @atom:*_b047*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:047_048 @atom:*_b047*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:047_050 @atom:*_b047*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:047_057 @atom:*_b047*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:047_058 @atom:*_b047*_a*_d*_i* @atom:*_b058*_a*_d*_i* - @bond:047_065 @atom:*_b047*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:047_066 @atom:*_b047*_a*_d*_i* @atom:*_b066*_a*_d*_i* - @bond:047_086 @atom:*_b047*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:047_091 @atom:*_b047*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:047_105 @atom:*_b047*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:047_110 @atom:*_b047*_a*_d*_i* @atom:*_b110*_a*_d*_i* - @bond:048_048 @atom:*_b048*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:048_049 @atom:*_b048*_a*_d*_i* @atom:*_b049*_a*_d*_i* - @bond:048_050 @atom:*_b048*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:048_053 @atom:*_b048*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:048_055 @atom:*_b048*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:048_056 @atom:*_b048*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:048_057 @atom:*_b048*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:048_060 @atom:*_b048*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:048_061 @atom:*_b048*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:048_064 @atom:*_b048*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:048_065 @atom:*_b048*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:048_066 @atom:*_b048*_a*_d*_i* @atom:*_b066*_a*_d*_i* - @bond:048_079 @atom:*_b048*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:048_081 @atom:*_b048*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:048_084 @atom:*_b048*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:048_086 @atom:*_b048*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:048_088 @atom:*_b048*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:048_091 @atom:*_b048*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:048_101 @atom:*_b048*_a*_d*_i* @atom:*_b101*_a*_d*_i* - @bond:048_102 @atom:*_b048*_a*_d*_i* @atom:*_b102*_a*_d*_i* - @bond:048_109 @atom:*_b048*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:049_059 @atom:*_b049*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:049_062 @atom:*_b049*_a*_d*_i* @atom:*_b062*_a*_d*_i* - @bond:049_082 @atom:*_b049*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:049_083 @atom:*_b049*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:049_084 @atom:*_b049*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:049_085 @atom:*_b049*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:049_087 @atom:*_b049*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:049_088 @atom:*_b049*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:050_050 @atom:*_b050*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:050_056 @atom:*_b050*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:050_084 @atom:*_b050*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:050_109 @atom:*_b050*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:051_105 @atom:*_b051*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:052_064 @atom:*_b052*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:053_054 @atom:*_b053*_a*_d*_i* @atom:*_b054*_a*_d*_i* - @bond:054_055 @atom:*_b054*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:055_059 @atom:*_b055*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:055_082 @atom:*_b055*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:056_056 @atom:*_b056*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:056_059 @atom:*_b056*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:056_060 @atom:*_b056*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:056_082 @atom:*_b056*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:056_086 @atom:*_b056*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:056_103 @atom:*_b056*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:056_109 @atom:*_b056*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:057_060 @atom:*_b057*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:057_061 @atom:*_b057*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:057_062 @atom:*_b057*_a*_d*_i* @atom:*_b062*_a*_d*_i* - @bond:057_081 @atom:*_b057*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:057_082 @atom:*_b057*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:057_084 @atom:*_b057*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:057_085 @atom:*_b057*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:057_086 @atom:*_b057*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:058_083 @atom:*_b058*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:058_084 @atom:*_b058*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:059_063 @atom:*_b059*_a*_d*_i* @atom:*_b063*_a*_d*_i* - @bond:060_060 @atom:*_b060*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:060_061 @atom:*_b060*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:060_080 @atom:*_b060*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:060_081 @atom:*_b060*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:060_087 @atom:*_b060*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:060_105 @atom:*_b060*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:061_061 @atom:*_b061*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:061_062 @atom:*_b061*_a*_d*_i* @atom:*_b062*_a*_d*_i* - @bond:061_082 @atom:*_b061*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:061_083 @atom:*_b061*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:061_084 @atom:*_b061*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:061_088 @atom:*_b061*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:062_063 @atom:*_b062*_a*_d*_i* @atom:*_b063*_a*_d*_i* - @bond:062_105 @atom:*_b062*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:063_082 @atom:*_b063*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:064_108 @atom:*_b064*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:065_082 @atom:*_b065*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:065_083 @atom:*_b065*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:065_084 @atom:*_b065*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:065_087 @atom:*_b065*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:065_088 @atom:*_b065*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:065_108 @atom:*_b065*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:066_082 @atom:*_b066*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:066_083 @atom:*_b066*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:066_084 @atom:*_b066*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:066_087 @atom:*_b066*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:066_088 @atom:*_b066*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:066_108 @atom:*_b066*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:077_078 @atom:*_b077*_a*_d*_i* @atom:*_b078*_a*_d*_i* - @bond:080_084 @atom:*_b080*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:082_086 @atom:*_b082*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:082_087 @atom:*_b082*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:083_084 @atom:*_b083*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:083_086 @atom:*_b083*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:084_084 @atom:*_b084*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:084_086 @atom:*_b084*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:084_087 @atom:*_b084*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:084_088 @atom:*_b084*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:085_085 @atom:*_b085*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:086_086 @atom:*_b086*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:086_087 @atom:*_b086*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:086_088 @atom:*_b086*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:087_087 @atom:*_b087*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:087_088 @atom:*_b087*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:089_090 @atom:*_b089*_a*_d*_i* @atom:*_b090*_a*_d*_i* - @bond:089_091 @atom:*_b089*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:090_091 @atom:*_b090*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:091_091 @atom:*_b091*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:102_103 @atom:*_b102*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:108_108 @atom:*_b108*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:109_109 @atom:*_b109*_a*_d*_i* @atom:*_b109*_a*_d*_i* - } #(end of bonds by type) - - - - - # ------- Angle Interactions: ------- - # http://lammps.sandia.gov/doc/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - write_once("In Settings") { - angle_coeff @angle:025_001_025 33.0 109.47 - angle_coeff @angle:001_002_002 50.0 109.5 - angle_coeff @angle:002_002_002 63.0 112.4 - angle_coeff @angle:002_002_003 63.0 112.4 - angle_coeff @angle:002_002_005 80.0 109.5 - angle_coeff @angle:002_002_006 63.0 112.4 - angle_coeff @angle:006_002_006 63.0 112.4 - angle_coeff @angle:005_002_006 80.0 109.5 - angle_coeff @angle:002_002_010 63.0 112.4 - angle_coeff @angle:003_002_010 63.0 112.4 - angle_coeff @angle:006_002_010 63.0 112.4 - angle_coeff @angle:010_002_010 63.0 112.4 - angle_coeff @angle:005_002_010 80.0 109.5 - angle_coeff @angle:010_002_012 63.0 114.0 - angle_coeff @angle:006_002_013 63.0 112.4 - angle_coeff @angle:010_002_015 50.0 108.6 - angle_coeff @angle:002_002_016 50.0 114.7 - angle_coeff @angle:010_002_016 50.0 114.7 - angle_coeff @angle:002_002_020 80.0 109.5 - angle_coeff @angle:006_002_020 80.0 109.5 - angle_coeff @angle:010_002_020 80.0 109.5 - angle_coeff @angle:003_002_024 80.0 110.3 - angle_coeff @angle:002_002_024 80.0 111.2 - angle_coeff @angle:002_002_044 56.2 109.47 - angle_coeff @angle:006_002_044 56.2 109.47 - angle_coeff @angle:010_002_044 56.2 109.47 - angle_coeff @angle:013_002_044 56.2 109.47 - angle_coeff @angle:003_002_044 80.0 111.2 - angle_coeff @angle:002_002_048 63.0 112.4 - angle_coeff @angle:010_002_048 63.0 114.0 - angle_coeff @angle:002_002_051 63.0 112.4 - angle_coeff @angle:006_002_051 63.0 112.4 - angle_coeff @angle:002_002_053 80.0 111.2 - angle_coeff @angle:002_002_055 80.0 111.2 - angle_coeff @angle:010_002_080 63.0 115.6 - angle_coeff @angle:002_003_004 80.0 120.4 - angle_coeff @angle:001_003_004 80.0 121.0 - angle_coeff @angle:003_003_004 80.0 121.4 - angle_coeff @angle:004_003_004 80.0 126.0 - angle_coeff @angle:004_003_005 80.0 121.0 - angle_coeff @angle:004_003_006 80.0 120.4 - angle_coeff @angle:005_003_010 70.0 115.0 - angle_coeff @angle:004_003_010 80.0 120.4 - angle_coeff @angle:005_003_012 70.0 120.0 - angle_coeff @angle:012_003_012 85.0 120.0 - angle_coeff @angle:005_003_013 70.0 108.0 - angle_coeff @angle:013_003_013 70.0 116.0 - angle_coeff @angle:001_003_013 80.0 111.0 - angle_coeff @angle:003_003_013 80.0 117.2 - angle_coeff @angle:004_003_013 80.0 120.4 - angle_coeff @angle:010_003_020 81.0 111.4 - angle_coeff @angle:013_003_020 81.0 111.4 - angle_coeff @angle:004_003_020 83.0 123.4 - angle_coeff @angle:013_003_021 75.0 109.0 - angle_coeff @angle:004_003_021 75.0 119.0 - angle_coeff @angle:024_003_024 70.0 114.2 - angle_coeff @angle:002_003_024 70.0 116.6 - angle_coeff @angle:003_003_024 70.0 116.6 - angle_coeff @angle:006_003_024 70.0 116.6 - angle_coeff @angle:010_003_024 70.0 116.6 - angle_coeff @angle:013_003_024 70.0 116.6 - angle_coeff @angle:004_003_024 80.0 122.9 - angle_coeff @angle:020_003_024 81.0 111.4 - angle_coeff @angle:013_003_044 70.0 116.0 - angle_coeff @angle:004_003_044 80.0 120.4 - angle_coeff @angle:013_003_046 35.0 115.0 - angle_coeff @angle:046_003_046 35.0 115.0 - angle_coeff @angle:004_003_046 35.0 123.0 - angle_coeff @angle:024_003_046 40.0 114.0 - angle_coeff @angle:005_003_046 40.0 115.0 - angle_coeff @angle:020_003_046 40.0 115.0 - angle_coeff @angle:024_003_047 70.0 115.5 - angle_coeff @angle:004_003_047 80.0 125.3 - angle_coeff @angle:046_003_048 35.0 115.0 - angle_coeff @angle:024_003_048 70.0 115.5 - angle_coeff @angle:013_003_048 70.0 116.0 - angle_coeff @angle:005_003_048 70.0 120.0 - angle_coeff @angle:004_003_048 80.0 120.4 - angle_coeff @angle:020_003_048 81.0 111.4 - angle_coeff @angle:048_003_048 85.0 120.0 - angle_coeff @angle:013_003_050 70.0 116.0 - angle_coeff @angle:046_003_050 80.0 116.0 - angle_coeff @angle:004_003_050 80.0 124.0 - angle_coeff @angle:010_003_052 65.0 117.0 - angle_coeff @angle:002_003_052 70.0 117.0 - angle_coeff @angle:006_003_052 70.0 117.0 - angle_coeff @angle:013_003_052 70.0 117.0 - angle_coeff @angle:048_003_052 70.0 117.0 - angle_coeff @angle:004_003_052 80.0 126.0 - angle_coeff @angle:052_003_052 80.0 126.0 - angle_coeff @angle:046_003_056 35.0 122.0 - angle_coeff @angle:004_003_056 80.0 122.5 - angle_coeff @angle:047_003_057 70.0 114.1 - angle_coeff @angle:056_003_057 70.0 118.6 - angle_coeff @angle:057_003_057 70.0 118.6 - angle_coeff @angle:004_003_057 80.0 120.6 - angle_coeff @angle:024_003_060 70.0 111.3 - angle_coeff @angle:057_003_060 70.0 111.3 - angle_coeff @angle:004_003_060 80.0 128.8 - angle_coeff @angle:013_003_065 75.0 109.0 - angle_coeff @angle:004_003_065 75.0 119.0 - angle_coeff @angle:044_003_084 70.0 116.0 - angle_coeff @angle:004_003_084 80.0 120.4 - angle_coeff @angle:004_003_087 80.0 128.2 - angle_coeff @angle:057_003_105 70.0 115.4 - angle_coeff @angle:056_003_105 70.0 118.6 - angle_coeff @angle:004_003_105 80.0 120.9 - angle_coeff @angle:013_003_107 70.0 116.6 - angle_coeff @angle:004_003_107 80.0 122.9 - angle_coeff @angle:025_004_025 10.0 117.0 - angle_coeff @angle:003_004_025 35.0 113.0 - angle_coeff @angle:003_005_007 35.0 113.0 - angle_coeff @angle:002_005_007 55.0 108.5 - angle_coeff @angle:006_005_007 55.0 108.5 - angle_coeff @angle:007_005_010 55.0 108.5 - angle_coeff @angle:007_005_013 55.0 108.5 - angle_coeff @angle:007_005_024 49.0 105.4 - angle_coeff @angle:025_005_025 5.0 109.47 - angle_coeff @angle:007_005_025 10.0 109.47 - angle_coeff @angle:013_005_025 10.0 109.47 - angle_coeff @angle:007_005_047 35.0 109.0 - angle_coeff @angle:025_005_048 10.0 109.47 - angle_coeff @angle:007_005_048 35.0 113.0 - angle_coeff @angle:007_005_051 55.0 108.5 - angle_coeff @angle:007_005_064 55.0 108.5 - angle_coeff @angle:013_005_064 100.0 120.5 - angle_coeff @angle:007_005_079 74.0 110.0 - angle_coeff @angle:007_005_106 100.0 126.0 - angle_coeff @angle:005_007_025 10.0 109.47 - angle_coeff @angle:025_007_025 33.0 109.47 - angle_coeff @angle:002_010_002 63.0 112.4 - angle_coeff @angle:002_010_003 63.0 111.1 - angle_coeff @angle:002_010_005 80.0 109.5 - angle_coeff @angle:003_010_006 63.0 111.1 - angle_coeff @angle:006_010_006 63.0 111.5 - angle_coeff @angle:002_010_006 63.0 112.4 - angle_coeff @angle:005_010_006 80.0 109.5 - angle_coeff @angle:003_010_010 63.0 111.1 - angle_coeff @angle:002_010_010 63.0 111.5 - angle_coeff @angle:006_010_010 63.0 111.5 - angle_coeff @angle:010_010_010 63.0 111.5 - angle_coeff @angle:005_010_010 80.0 109.5 - angle_coeff @angle:002_010_020 80.0 109.5 - angle_coeff @angle:006_010_020 80.0 109.5 - angle_coeff @angle:010_010_020 80.0 109.5 - angle_coeff @angle:003_010_024 63.0 110.1 - angle_coeff @angle:006_010_024 80.0 109.5 - angle_coeff @angle:002_010_024 80.0 109.7 - angle_coeff @angle:010_010_024 80.0 109.7 - angle_coeff @angle:002_010_044 56.2 109.47 - angle_coeff @angle:006_010_044 56.2 109.47 - angle_coeff @angle:010_010_044 56.2 109.47 - angle_coeff @angle:013_010_044 56.2 109.47 - angle_coeff @angle:003_010_044 80.0 109.7 - angle_coeff @angle:002_010_048 63.0 112.4 - angle_coeff @angle:020_010_048 80.0 109.5 - angle_coeff @angle:002_010_105 80.0 109.5 - angle_coeff @angle:010_010_105 80.0 109.5 - angle_coeff @angle:020_010_105 80.0 109.5 - angle_coeff @angle:002_011_002 70.0 124.0 - angle_coeff @angle:002_011_006 70.0 124.0 - angle_coeff @angle:006_011_006 70.0 124.0 - angle_coeff @angle:002_011_009 70.0 118.0 - angle_coeff @angle:006_011_009 70.0 118.0 - angle_coeff @angle:009_011_010 70.0 118.0 - angle_coeff @angle:002_011_010 70.0 124.0 - angle_coeff @angle:006_011_010 70.0 124.0 - angle_coeff @angle:010_011_010 70.0 124.0 - angle_coeff @angle:002_011_011 70.0 118.0 - angle_coeff @angle:006_011_011 70.0 118.0 - angle_coeff @angle:009_011_011 70.0 118.0 - angle_coeff @angle:010_011_011 70.0 118.0 - angle_coeff @angle:011_011_011 70.0 118.0 - angle_coeff @angle:009_011_013 70.0 118.0 - angle_coeff @angle:011_011_013 70.0 118.0 - angle_coeff @angle:002_011_013 70.0 124.0 - angle_coeff @angle:006_011_013 70.0 124.0 - angle_coeff @angle:010_011_013 70.0 124.0 - angle_coeff @angle:013_011_013 70.0 124.0 - angle_coeff @angle:009_011_014 70.0 118.0 - angle_coeff @angle:011_011_014 70.0 118.0 - angle_coeff @angle:009_011_079 70.0 118.0 - angle_coeff @angle:002_012_012 70.0 120.0 - angle_coeff @angle:003_012_012 85.0 120.0 - angle_coeff @angle:012_012_012 85.0 120.0 - angle_coeff @angle:012_012_048 85.0 120.0 - angle_coeff @angle:012_012_060 85.0 120.0 - angle_coeff @angle:012_012_081 85.0 120.0 - angle_coeff @angle:001_013_001 77.0 109.1 - angle_coeff @angle:002_013_002 40.0 109.5 - angle_coeff @angle:001_013_003 50.0 109.5 - angle_coeff @angle:002_013_003 63.0 111.1 - angle_coeff @angle:003_013_003 63.0 111.1 - angle_coeff @angle:002_013_006 40.0 109.5 - angle_coeff @angle:006_013_006 40.0 109.5 - angle_coeff @angle:003_013_006 63.0 109.5 - angle_coeff @angle:001_013_013 50.0 109.5 - angle_coeff @angle:005_013_013 50.0 109.5 - angle_coeff @angle:013_013_013 58.35 112.7 - angle_coeff @angle:003_013_013 63.0 111.1 - angle_coeff @angle:013_013_015 50.0 108.6 - angle_coeff @angle:013_013_016 50.0 114.7 - angle_coeff @angle:013_013_019 58.35 112.7 - angle_coeff @angle:003_013_020 50.0 109.5 - angle_coeff @angle:013_013_020 50.0 109.5 - angle_coeff @angle:003_013_021 69.0 109.8 - angle_coeff @angle:013_013_021 69.0 109.8 - angle_coeff @angle:021_013_021 78.0 111.7 - angle_coeff @angle:013_013_022 50.0 108.6 - angle_coeff @angle:020_013_024 50.0 109.5 - angle_coeff @angle:003_013_024 63.0 110.1 - angle_coeff @angle:002_013_024 80.0 109.7 - angle_coeff @angle:013_013_024 80.0 109.7 - angle_coeff @angle:016_013_044 50.0 114.7 - angle_coeff @angle:002_013_044 56.2 109.47 - angle_coeff @angle:006_013_044 56.2 109.47 - angle_coeff @angle:010_013_044 56.2 109.47 - angle_coeff @angle:013_013_044 56.2 109.47 - angle_coeff @angle:003_013_044 80.0 111.2 - angle_coeff @angle:046_013_046 33.0 107.8 - angle_coeff @angle:018_013_046 35.0 108.5 - angle_coeff @angle:019_013_046 35.0 108.5 - angle_coeff @angle:002_013_046 35.0 109.5 - angle_coeff @angle:003_013_046 35.0 109.5 - angle_coeff @angle:005_013_046 35.0 109.5 - angle_coeff @angle:015_013_046 35.0 109.5 - angle_coeff @angle:016_013_046 35.0 109.5 - angle_coeff @angle:020_013_046 35.0 109.5 - angle_coeff @angle:022_013_046 35.0 109.5 - angle_coeff @angle:024_013_046 35.0 109.5 - angle_coeff @angle:044_013_046 35.0 109.5 - angle_coeff @angle:013_013_046 37.5 110.7 - angle_coeff @angle:001_013_046 40.0 107.0 - angle_coeff @angle:021_013_046 51.0 107.6 - angle_coeff @angle:046_013_047 35.0 109.5 - angle_coeff @angle:001_013_047 50.0 109.5 - angle_coeff @angle:013_013_047 63.0 111.1 - angle_coeff @angle:047_013_047 63.0 112.4 - angle_coeff @angle:046_013_048 35.0 109.5 - angle_coeff @angle:047_013_048 40.0 109.5 - angle_coeff @angle:048_013_048 40.0 109.5 - angle_coeff @angle:001_013_048 50.0 109.5 - angle_coeff @angle:005_013_048 50.0 109.5 - angle_coeff @angle:020_013_048 50.0 109.5 - angle_coeff @angle:016_013_048 50.0 114.7 - angle_coeff @angle:003_013_048 63.0 112.0 - angle_coeff @angle:002_013_048 63.0 114.0 - angle_coeff @angle:013_013_048 63.0 114.0 - angle_coeff @angle:044_013_048 80.0 111.2 - angle_coeff @angle:046_013_050 35.0 109.5 - angle_coeff @angle:046_013_051 37.5 110.7 - angle_coeff @angle:005_013_051 50.0 109.5 - angle_coeff @angle:013_013_051 58.35 112.7 - angle_coeff @angle:046_013_053 35.0 109.5 - angle_coeff @angle:003_013_053 80.0 111.2 - angle_coeff @angle:013_013_053 80.0 111.2 - angle_coeff @angle:046_013_055 35.0 109.5 - angle_coeff @angle:013_013_055 80.0 111.2 - angle_coeff @angle:046_013_056 35.0 109.5 - angle_coeff @angle:003_013_056 63.0 110.1 - angle_coeff @angle:013_013_056 65.0 109.0 - angle_coeff @angle:046_013_057 35.0 109.5 - angle_coeff @angle:048_013_057 80.0 111.2 - angle_coeff @angle:046_013_060 35.0 109.5 - angle_coeff @angle:013_013_060 63.0 114.0 - angle_coeff @angle:046_013_064 41.0 109.5 - angle_coeff @angle:013_013_064 43.0 109.5 - angle_coeff @angle:048_013_064 43.0 109.5 - angle_coeff @angle:046_013_065 51.0 107.6 - angle_coeff @angle:003_013_065 69.0 109.8 - angle_coeff @angle:013_013_065 69.0 110.0 - angle_coeff @angle:048_013_065 69.0 110.0 - angle_coeff @angle:065_013_065 78.0 111.7 - angle_coeff @angle:046_013_066 75.0 111.0 - 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angle_coeff @angle:048_055_054 35.0 120.0 - angle_coeff @angle:054_055_054 35.0 120.0 - angle_coeff @angle:045_055_059 35.0 120.0 - angle_coeff @angle:003_056_013 70.0 120.5 - angle_coeff @angle:013_056_018 70.0 120.0 - angle_coeff @angle:025_056_048 5.0 120.0 - angle_coeff @angle:045_056_048 35.0 113.0 - angle_coeff @angle:013_056_048 50.0 118.0 - angle_coeff @angle:048_056_048 70.0 117.0 - angle_coeff @angle:003_056_048 70.0 120.5 - angle_coeff @angle:013_056_056 70.0 117.0 - angle_coeff @angle:048_056_056 70.0 117.0 - angle_coeff @angle:025_056_059 5.0 119.8 - angle_coeff @angle:048_056_059 70.0 118.6 - angle_coeff @angle:059_056_059 70.0 118.6 - angle_coeff @angle:059_056_060 70.0 111.0 - angle_coeff @angle:048_056_060 70.0 112.2 - angle_coeff @angle:059_056_082 70.0 111.0 - angle_coeff @angle:048_056_086 70.0 117.0 - angle_coeff @angle:013_056_103 70.0 114.0 - angle_coeff @angle:003_057_003 70.0 126.4 - angle_coeff @angle:003_057_045 35.0 116.8 - angle_coeff @angle:045_057_047 35.0 119.2 - angle_coeff @angle:003_057_047 70.0 121.6 - angle_coeff @angle:045_057_048 35.0 118.0 - angle_coeff @angle:003_057_048 70.0 125.2 - angle_coeff @angle:048_057_048 70.0 125.2 - angle_coeff @angle:045_057_060 30.0 125.8 - angle_coeff @angle:013_057_060 70.0 125.8 - angle_coeff @angle:060_057_061 56.0 113.1 - angle_coeff @angle:045_057_061 56.0 118.4 - angle_coeff @angle:013_057_061 70.0 118.4 - angle_coeff @angle:048_057_061 70.0 118.4 - angle_coeff @angle:045_057_062 30.0 128.8 - angle_coeff @angle:060_057_062 70.0 105.4 - angle_coeff @angle:048_057_062 70.0 109.8 - angle_coeff @angle:013_057_062 70.0 128.8 - angle_coeff @angle:045_057_081 35.0 123.1 - angle_coeff @angle:045_057_082 35.0 120.0 - angle_coeff @angle:061_057_082 56.0 113.1 - angle_coeff @angle:060_057_082 70.0 109.8 - angle_coeff @angle:045_057_084 35.0 120.0 - angle_coeff @angle:061_057_084 56.0 113.1 - angle_coeff @angle:060_057_084 70.0 109.8 - angle_coeff @angle:082_057_084 70.0 109.8 - angle_coeff @angle:084_057_084 70.0 109.8 - angle_coeff @angle:081_057_084 70.0 111.6 - angle_coeff @angle:045_057_085 35.0 120.0 - angle_coeff @angle:082_057_085 70.0 109.8 - angle_coeff @angle:024_059_055 70.0 116.0 - angle_coeff @angle:049_059_056 35.0 115.45 - angle_coeff @angle:013_059_056 70.0 115.5 - angle_coeff @angle:055_059_056 70.0 119.3 - angle_coeff @angle:024_059_056 70.0 123.3 - angle_coeff @angle:056_059_056 70.0 129.1 - angle_coeff @angle:056_059_063 35.0 115.45 - angle_coeff @angle:013_060_048 70.0 120.0 - angle_coeff @angle:048_060_048 85.0 134.9 - angle_coeff @angle:056_060_057 70.0 126.2 - angle_coeff @angle:057_060_060 70.0 106.2 - angle_coeff @angle:020_060_060 70.0 110.6 - angle_coeff @angle:016_060_060 70.0 111.0 - angle_coeff @angle:013_060_060 70.0 120.0 - angle_coeff @angle:024_060_060 70.0 127.7 - angle_coeff @angle:056_060_060 70.0 127.7 - angle_coeff @angle:048_060_060 85.0 117.3 - angle_coeff @angle:003_060_060 85.0 119.2 - angle_coeff @angle:060_060_061 70.0 111.0 - angle_coeff @angle:024_060_061 70.0 126.2 - angle_coeff @angle:003_060_061 70.0 130.0 - angle_coeff @angle:048_060_061 70.0 132.4 - angle_coeff @angle:012_060_080 85.0 134.9 - angle_coeff @angle:048_060_080 85.0 134.9 - angle_coeff @angle:080_060_081 85.0 108.8 - angle_coeff @angle:012_060_081 85.0 116.2 - angle_coeff @angle:048_060_081 85.0 116.2 - angle_coeff @angle:003_060_084 70.0 130.0 - angle_coeff @angle:060_060_087 70.0 107.3 - angle_coeff @angle:057_060_087 70.0 107.7 - angle_coeff @angle:081_060_087 85.0 108.8 - angle_coeff @angle:012_060_087 85.0 134.9 - angle_coeff @angle:048_060_087 85.0 134.9 - angle_coeff @angle:060_060_105 70.0 106.2 - angle_coeff @angle:056_060_105 70.0 126.2 - angle_coeff @angle:048_061_048 70.0 125.2 - angle_coeff @angle:025_061_057 10.0 125.0 - angle_coeff @angle:025_061_061 10.0 125.0 - angle_coeff @angle:060_061_062 70.0 103.8 - angle_coeff @angle:025_061_082 10.0 125.0 - angle_coeff @angle:061_061_082 70.0 109.0 - angle_coeff @angle:060_061_082 70.0 110.0 - angle_coeff @angle:082_061_083 70.0 110.0 - angle_coeff @angle:057_061_084 70.0 104.1 - angle_coeff @angle:082_061_084 70.0 110.0 - angle_coeff @angle:057_061_088 70.0 104.1 - angle_coeff @angle:020_061_088 70.0 105.3 - angle_coeff @angle:049_062_057 35.0 120.0 - angle_coeff @angle:049_062_061 35.0 120.0 - angle_coeff @angle:057_062_061 70.0 113.9 - angle_coeff @angle:057_062_063 35.0 123.05 - angle_coeff @angle:061_062_063 35.0 123.05 - angle_coeff @angle:049_062_105 35.0 120.0 - angle_coeff @angle:063_062_105 35.0 123.05 - angle_coeff @angle:061_062_105 70.0 113.9 - angle_coeff @angle:005_064_005 45.0 102.6 - angle_coeff @angle:004_064_005 100.0 108.23 - angle_coeff @angle:004_064_013 45.0 109.5 - angle_coeff @angle:005_064_020 45.0 102.6 - angle_coeff @angle:020_064_020 45.0 102.6 - angle_coeff @angle:013_064_020 45.0 109.5 - angle_coeff @angle:004_064_020 100.0 108.23 - angle_coeff @angle:004_064_048 45.0 109.5 - angle_coeff @angle:005_064_048 45.0 109.5 - angle_coeff @angle:020_064_048 45.0 109.5 - angle_coeff @angle:005_064_052 45.0 108.23 - angle_coeff @angle:013_064_052 45.0 109.5 - angle_coeff @angle:020_064_052 100.0 108.23 - angle_coeff @angle:052_064_052 140.0 119.9 - angle_coeff @angle:025_065_025 33.0 109.47 - angle_coeff @angle:025_066_025 33.0 109.47 - angle_coeff @angle:078_077_078 150.0 180.0 - angle_coeff @angle:006_079_011 62.0 98.9 - angle_coeff @angle:013_079_013 62.0 102.0 - angle_coeff @angle:005_079_013 75.0 96.4 - angle_coeff @angle:005_079_023 74.0 108.7 - angle_coeff @angle:013_079_023 74.0 108.9 - angle_coeff @angle:023_079_023 104.0 119.0 - angle_coeff @angle:013_079_024 100.0 103.0 - angle_coeff @angle:023_079_024 120.0 107.0 - angle_coeff @angle:013_079_044 62.0 102.0 - angle_coeff @angle:023_079_044 74.0 108.9 - angle_coeff @angle:013_079_048 62.0 102.0 - angle_coeff @angle:023_079_048 74.0 107.2 - angle_coeff @angle:005_079_048 75.0 96.4 - angle_coeff @angle:024_079_048 100.0 103.0 - angle_coeff @angle:013_079_082 62.0 102.0 - angle_coeff @angle:046_080_060 35.0 126.8 - angle_coeff @angle:002_080_060 70.0 128.6 - angle_coeff @angle:013_080_060 70.0 128.6 - angle_coeff @angle:046_080_084 35.0 126.8 - angle_coeff @angle:002_080_084 70.0 125.0 - angle_coeff @angle:013_080_084 70.0 125.0 - angle_coeff @angle:060_080_084 85.0 106.4 - angle_coeff @angle:012_081_057 70.0 132.8 - angle_coeff @angle:048_081_057 70.0 132.8 - angle_coeff @angle:057_081_060 70.0 104.4 - angle_coeff @angle:012_081_060 85.0 122.7 - angle_coeff @angle:048_081_060 85.0 122.7 - angle_coeff @angle:013_082_016 70.0 125.0 - angle_coeff @angle:016_082_024 70.0 125.0 - angle_coeff @angle:016_082_044 70.0 120.2 - angle_coeff @angle:020_082_049 35.0 117.0 - angle_coeff @angle:016_082_049 35.0 125.0 - angle_coeff @angle:049_082_057 35.0 120.0 - angle_coeff @angle:057_082_057 70.0 120.0 - angle_coeff @angle:013_082_057 70.0 125.0 - angle_coeff @angle:048_082_057 70.0 125.0 - angle_coeff @angle:056_082_057 70.0 126.2 - angle_coeff @angle:049_082_061 35.0 120.0 - angle_coeff @angle:016_082_061 70.0 115.0 - angle_coeff @angle:020_082_061 70.0 115.0 - angle_coeff @angle:057_082_061 70.0 120.0 - angle_coeff @angle:013_082_061 70.0 125.0 - angle_coeff @angle:044_082_061 70.0 126.1 - angle_coeff @angle:024_082_061 70.0 126.2 - angle_coeff @angle:057_082_079 70.0 120.0 - angle_coeff @angle:061_082_079 70.0 120.0 - angle_coeff @angle:020_082_086 70.0 122.0 - angle_coeff @angle:061_082_086 70.0 130.0 - angle_coeff @angle:057_082_087 70.0 106.2 - angle_coeff @angle:056_082_087 70.0 127.7 - angle_coeff @angle:049_083_061 35.0 120.0 - angle_coeff @angle:048_083_061 70.0 111.0 - angle_coeff @angle:013_083_061 70.0 124.5 - angle_coeff @angle:049_083_084 35.0 128.2 - angle_coeff @angle:061_083_084 70.0 111.0 - angle_coeff @angle:013_083_084 70.0 130.7 - angle_coeff @angle:013_084_016 70.0 125.0 - angle_coeff @angle:013_084_020 70.0 121.6 - angle_coeff @angle:016_084_024 70.0 125.0 - angle_coeff @angle:020_084_049 35.0 113.4 - angle_coeff @angle:016_084_049 35.0 125.0 - angle_coeff @angle:048_084_049 35.0 130.7 - angle_coeff @angle:049_084_050 35.0 130.7 - angle_coeff @angle:020_084_050 70.0 110.0 - angle_coeff @angle:049_084_057 35.0 121.6 - angle_coeff @angle:013_084_057 70.0 121.6 - angle_coeff @angle:048_084_057 70.0 121.6 - angle_coeff @angle:003_084_057 85.0 120.0 - angle_coeff @angle:057_084_058 35.0 120.0 - angle_coeff @angle:013_084_061 70.0 118.9 - angle_coeff @angle:049_084_080 35.0 120.0 - angle_coeff @angle:057_084_080 70.0 108.7 - angle_coeff @angle:049_084_083 35.0 130.7 - angle_coeff @angle:057_084_083 70.0 106.3 - angle_coeff @angle:020_084_083 70.0 108.0 - angle_coeff @angle:016_084_083 70.0 111.0 - angle_coeff @angle:013_084_083 70.0 130.7 - angle_coeff @angle:013_084_084 70.0 120.0 - angle_coeff @angle:057_084_084 70.0 120.0 - angle_coeff @angle:061_084_084 70.0 120.0 - angle_coeff @angle:020_084_086 70.0 121.6 - angle_coeff @angle:057_084_086 70.0 121.6 - angle_coeff @angle:049_084_087 35.0 132.1 - angle_coeff @angle:057_084_087 70.0 107.7 - angle_coeff @angle:020_084_087 70.0 110.6 - angle_coeff @angle:016_084_087 70.0 111.0 - angle_coeff @angle:061_084_087 70.0 111.9 - angle_coeff @angle:013_084_087 70.0 132.1 - angle_coeff @angle:048_084_087 70.0 132.1 - angle_coeff @angle:086_084_087 70.0 132.1 - angle_coeff @angle:003_084_087 85.0 120.0 - angle_coeff @angle:049_085_057 35.0 120.0 - angle_coeff @angle:013_085_057 70.0 121.6 - angle_coeff @angle:049_085_085 35.0 130.7 - angle_coeff @angle:057_085_085 70.0 106.3 - angle_coeff @angle:013_085_085 70.0 130.7 - angle_coeff @angle:048_086_048 63.0 120.0 - angle_coeff @angle:048_086_056 70.0 124.0 - angle_coeff @angle:048_086_082 63.0 120.0 - angle_coeff @angle:048_086_083 63.0 120.0 - angle_coeff @angle:048_086_084 63.0 120.0 - angle_coeff @angle:048_086_086 63.0 120.0 - angle_coeff @angle:056_086_086 70.0 124.0 - angle_coeff @angle:048_086_087 63.0 120.0 - angle_coeff @angle:048_086_088 63.0 120.0 - angle_coeff @angle:049_087_060 35.0 120.0 - angle_coeff @angle:046_087_060 35.0 126.8 - angle_coeff @angle:013_087_060 70.0 128.6 - angle_coeff @angle:049_087_084 35.0 125.7 - angle_coeff @angle:046_087_084 35.0 126.8 - angle_coeff @angle:084_087_084 70.0 103.8 - angle_coeff @angle:082_087_084 70.0 110.4 - angle_coeff @angle:002_087_084 70.0 125.0 - angle_coeff @angle:013_087_084 70.0 125.0 - angle_coeff @angle:003_087_084 70.0 130.0 - angle_coeff @angle:060_087_084 85.0 106.4 - angle_coeff @angle:084_087_086 70.0 125.7 - angle_coeff @angle:049_087_087 35.0 127.5 - angle_coeff @angle:060_087_087 70.0 107.3 - angle_coeff @angle:084_087_087 70.0 107.3 - angle_coeff @angle:086_087_087 70.0 127.5 - angle_coeff @angle:084_087_088 70.0 103.8 - angle_coeff @angle:048_088_049 35.0 128.6 - angle_coeff @angle:049_088_061 35.0 118.9 - angle_coeff @angle:013_088_061 70.0 118.9 - angle_coeff @angle:019_088_061 70.0 118.9 - angle_coeff @angle:061_088_087 70.0 111.9 - angle_coeff @angle:004_089_090 80.0 134.0 - angle_coeff @angle:090_089_091 70.0 91.0 - angle_coeff @angle:004_089_091 80.0 134.0 - angle_coeff @angle:013_090_089 55.0 127.0 - angle_coeff @angle:089_090_091 50.0 94.0 - angle_coeff @angle:013_090_091 50.0 126.0 - angle_coeff @angle:024_091_046 35.0 108.0 - angle_coeff @angle:013_091_046 35.0 114.3 - angle_coeff @angle:044_091_046 35.0 114.3 - angle_coeff @angle:046_091_046 35.0 114.3 - angle_coeff @angle:016_091_046 37.5 108.0 - angle_coeff @angle:046_091_047 35.0 109.5 - angle_coeff @angle:046_091_089 37.5 110.0 - angle_coeff @angle:024_091_089 70.0 117.0 - angle_coeff @angle:046_091_090 35.0 111.0 - angle_coeff @angle:016_091_090 55.0 109.0 - angle_coeff @angle:091_091_091 30.0 79.2 - angle_coeff @angle:013_091_091 37.5 117.2 - angle_coeff @angle:044_091_091 37.5 117.2 - angle_coeff @angle:046_091_091 37.5 117.2 - angle_coeff @angle:024_091_091 37.5 126.0 - angle_coeff @angle:016_091_091 55.0 128.0 - angle_coeff @angle:089_091_091 63.0 85.0 - angle_coeff @angle:047_091_091 63.0 114.0 - angle_coeff @angle:090_091_091 80.0 89.0 - angle_coeff @angle:013_095_013 172.8 120.0 - angle_coeff @angle:013_095_046 144.0 120.0 - angle_coeff @angle:013_101_045 35.0 109.5 - angle_coeff @angle:045_101_045 43.6 106.4 - angle_coeff @angle:045_101_048 50.0 112.5 - angle_coeff @angle:013_101_048 50.0 120.5 - angle_coeff @angle:013_102_103 80.0 117.5 - angle_coeff @angle:048_102_103 80.0 117.5 - angle_coeff @angle:103_102_103 80.0 125.0 - angle_coeff @angle:025_103_025 10.0 109.5 - angle_coeff @angle:025_103_102 10.0 109.5 - angle_coeff @angle:013_104_013 45.0 109.5 - angle_coeff @angle:003_105_010 70.0 117.6 - angle_coeff @angle:003_105_013 70.0 117.6 - angle_coeff @angle:003_105_045 35.0 119.2 - angle_coeff @angle:045_105_047 35.0 119.2 - angle_coeff @angle:013_105_047 70.0 121.2 - angle_coeff @angle:003_105_047 70.0 121.6 - angle_coeff @angle:003_105_051 70.0 117.6 - angle_coeff @angle:047_105_051 70.0 121.2 - angle_coeff @angle:045_105_060 30.0 125.8 - angle_coeff @angle:006_105_060 70.0 125.8 - angle_coeff @angle:010_105_060 70.0 125.8 - angle_coeff @angle:013_105_060 70.0 125.8 - angle_coeff @angle:051_105_060 70.0 125.8 - angle_coeff @angle:045_105_062 30.0 128.8 - angle_coeff @angle:060_105_062 70.0 105.4 - angle_coeff @angle:006_105_062 70.0 128.8 - angle_coeff @angle:010_105_062 70.0 128.8 - angle_coeff @angle:013_105_062 70.0 128.8 - angle_coeff @angle:051_105_062 70.0 128.8 - angle_coeff @angle:004_106_024 20.0 109.5 - angle_coeff @angle:024_106_024 20.0 109.5 - angle_coeff @angle:013_107_013 50.0 118.0 - angle_coeff @angle:003_107_013 50.0 121.9 - angle_coeff @angle:001_108_013 35.0 110.5 - angle_coeff @angle:013_108_013 60.0 110.0 - angle_coeff @angle:013_108_020 60.0 100.0 - angle_coeff @angle:020_108_020 60.0 110.0 - angle_coeff @angle:013_108_021 35.0 110.5 - angle_coeff @angle:045_108_045 35.0 109.5 - angle_coeff @angle:013_108_045 35.0 110.5 - angle_coeff @angle:046_108_046 35.0 109.5 - angle_coeff @angle:013_108_046 35.0 110.5 - angle_coeff @angle:013_108_065 35.0 110.5 - angle_coeff @angle:013_108_066 35.0 110.5 - angle_coeff @angle:013_108_108 50.0 112.0 - angle_coeff @angle:046_109_048 35.0 123.3 - angle_coeff @angle:046_109_050 35.0 120.0 - angle_coeff @angle:013_109_050 70.0 124.0 - angle_coeff @angle:046_109_109 35.0 120.0 - angle_coeff @angle:013_109_109 70.0 124.0 - angle_coeff @angle:050_109_109 70.0 124.0 - angle_coeff @angle:048_109_109 85.0 117.0 - angle_coeff @angle:004_110_047 160.0 180.0 - angle_coeff @angle:047_110_047 160.0 180.0 - } #(end of angle_coeffs) - - # Rules for creating angle interactions according to atom type: - # AngleTypeName AtomType1 AtomType2 AtomType3 - # (* = wildcard) - - write_once("Data Angles By Type") { - @angle:025_001_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a001*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:001_002_002 @atom:*_b*_a001*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_002_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_002_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_002_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:002_002_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_002_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_002_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_002_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_002_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_002_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_002_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:005_002_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_002_012 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:006_002_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_002_015 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* - @angle:002_002_016 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:010_002_016 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:002_002_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:006_002_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:010_002_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_002_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_002_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_002_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:006_002_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:010_002_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_002_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:003_002_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:002_002_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:010_002_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_002_051 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:006_002_051 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:002_002_053 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:002_002_055 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:010_002_080 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:002_003_004 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:001_003_004 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:003_003_004 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:004_003_004 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:004_003_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:004_003_006 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_003_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:004_003_010 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:005_003_012 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_003_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:005_003_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_003_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:001_003_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_003_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:004_003_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_003_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_003_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:004_003_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_003_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:004_003_021 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:024_003_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_003_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:003_003_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:006_003_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:010_003_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_003_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:004_003_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:020_003_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_003_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:004_003_044 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_003_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_003_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:004_003_046 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:024_003_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:005_003_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_003_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:024_003_047 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:004_003_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_003_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_003_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_003_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_003_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:004_003_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_003_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_003_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_003_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_003_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:004_003_050 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:010_003_052 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:002_003_052 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:006_003_052 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:013_003_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:048_003_052 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:004_003_052 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:052_003_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:046_003_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:004_003_056 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:047_003_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:056_003_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_003_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:004_003_057 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:024_003_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:057_003_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:004_003_060 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_003_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:004_003_065 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:044_003_084 @atom:*_b*_a044*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:004_003_084 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:004_003_087 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:057_003_105 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:056_003_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:004_003_105 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_003_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:004_003_107 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:025_004_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:003_004_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:003_005_007 @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:002_005_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:006_005_007 @atom:*_b*_a006*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:007_005_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:007_005_013 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:007_005_024 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:025_005_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:007_005_025 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_005_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:007_005_047 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:025_005_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:007_005_048 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:007_005_051 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:007_005_064 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:013_005_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:007_005_079 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:007_005_106 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a106*_d*_i* - @angle:005_007_025 @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_007_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:002_010_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_010_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_010_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:003_010_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_010_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_010_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_010_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_010_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_010_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_010_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_010_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:005_010_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_010_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:006_010_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:010_010_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_010_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:006_010_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_010_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:010_010_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_010_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:006_010_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:010_010_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_010_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:003_010_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:002_010_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_010_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_010_105 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:010_010_105 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_010_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:002_011_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_011_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_011_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_011_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:006_011_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:009_011_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_011_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_011_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_011_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_011_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:006_011_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_011_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:010_011_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:011_011_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_011_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:011_011_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_011_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:006_011_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_011_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_011_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:009_011_014 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:011_011_014 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:009_011_079 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:002_012_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:003_012_012 @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_012_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_012_048 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:012_012_060 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:012_012_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:001_013_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a001*_d*_i* - @angle:002_013_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:001_013_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_013_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_013_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_013_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_013_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_013_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:001_013_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_013_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_013_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_013_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_013_015 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* - @angle:013_013_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_013_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:003_013_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_013_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_013_021 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:013_013_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:021_013_021 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:013_013_022 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* - @angle:020_013_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:003_013_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_013_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_013_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:016_013_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:002_013_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:006_013_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:010_013_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_013_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:003_013_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:046_013_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:018_013_046 @atom:*_b*_a018*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:019_013_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:002_013_046 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:003_013_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:005_013_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:015_013_046 @atom:*_b*_a015*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:016_013_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_013_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:022_013_046 @atom:*_b*_a022*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:024_013_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:044_013_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_013_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:001_013_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:021_013_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_013_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:001_013_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_013_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:047_013_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_013_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_013_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_013_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:001_013_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_013_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_013_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:016_013_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_013_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_013_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_013_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:044_013_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:046_013_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_013_051 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:005_013_051 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:013_013_051 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:046_013_053 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:003_013_053 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:013_013_053 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:046_013_055 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:013_013_055 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:046_013_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:003_013_056 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_013_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:046_013_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_013_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:046_013_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_013_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:046_013_064 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:013_013_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:048_013_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:046_013_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:003_013_065 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:013_013_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:048_013_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:065_013_065 @atom:*_b*_a065*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:046_013_066 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:013_013_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:046_013_079 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:013_013_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:001_013_079 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:046_013_080 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:013_013_080 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:046_013_083 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:013_013_083 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:046_013_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:016_013_084 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_013_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_013_085 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:013_013_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:046_013_087 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:013_013_087 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:046_013_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:013_013_090 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:003_013_090 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:046_013_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:046_013_095 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* - @angle:013_013_095 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* - @angle:046_013_101 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:013_013_101 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:046_013_102 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:013_013_102 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:046_013_104 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* - @angle:013_013_104 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* - @angle:046_013_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_013_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_013_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:046_013_107 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:013_013_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:046_013_108 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:013_013_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:002_014_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_014_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_014_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_014_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:006_014_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:009_014_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_014_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_014_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_014_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_014_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:006_014_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_014_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:010_014_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:011_014_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_014_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:011_014_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_014_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:006_014_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_014_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_014_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_014_014 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:006_014_014 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:009_014_014 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:010_014_014 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:011_014_014 @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:013_014_014 @atom:*_b*_a013*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:014_014_014 @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:017_015_017 @atom:*_b*_a017*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:002_015_017 @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:006_015_017 @atom:*_b*_a006*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:013_015_017 @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:025_015_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_015_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:033_015_033 @atom:*_b*_a033*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:002_015_033 @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:006_015_033 @atom:*_b*_a006*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:013_015_033 @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:017_015_033 @atom:*_b*_a017*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:017_015_048 @atom:*_b*_a017*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_016_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:013_016_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_016_016 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:006_016_016 @atom:*_b*_a006*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_016_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_016_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:025_016_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_016_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:033_016_033 @atom:*_b*_a033*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:002_016_033 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:006_016_033 @atom:*_b*_a006*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:013_016_033 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:016_016_033 @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:013_016_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_016_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_016_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:025_016_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:025_016_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_016_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:025_016_084 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_016_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_016_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_016_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_016_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:015_017_025 @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_017_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a017*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_018_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:019_018_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:018_018_056 @atom:*_b*_a018*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_019_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a018*_d*_i* - @angle:016_019_019 @atom:*_b*_a016*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:013_019_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:018_019_025 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:019_019_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:018_019_047 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:019_019_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:018_019_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:019_019_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:019_019_050 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:018_019_055 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:018_019_088 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:002_020_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_020_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_020_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_020_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_020_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:007_020_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_020_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_020_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:013_020_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_020_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_020_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_020_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_020_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:025_020_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_020_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_020_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_020_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_020_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_020_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_020_051 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:002_020_051 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:006_020_051 @atom:*_b*_a006*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:010_020_051 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:024_020_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:025_020_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:002_020_064 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:006_020_064 @atom:*_b*_a006*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:010_020_064 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:013_020_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:048_020_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:064_020_064 @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:025_020_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_020_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:082_020_082 @atom:*_b*_a082*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:025_020_084 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_020_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_020_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_020_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_020_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:108_020_108 @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:013_020_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:025_021_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a021*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_022_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_022_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:023_022_025 @atom:*_b*_a023*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:002_024_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_024_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_024_005 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:002_024_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_024_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_024_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_024_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:013_024_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_024_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_024_016 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:003_024_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_024_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_024_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:005_024_045 @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:003_024_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_024_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:002_024_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:006_024_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:010_024_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_024_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_024_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_024_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_024_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_024_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:054_024_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:045_024_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:003_024_059 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:013_024_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:045_024_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:045_024_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:048_024_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:016_024_086 @atom:*_b*_a016*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:045_024_087 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_024_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:045_024_088 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:048_024_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:045_024_091 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:003_024_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:048_024_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:003_024_106 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* - @angle:025_025_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:032_031_032 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a032*_d*_i* - @angle:032_031_033 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:035_034_035 @atom:*_b*_a035*_d*_i* @atom:*_b*_a034*_d*_i* @atom:*_b*_a035*_d*_i* - @angle:037_036_037 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a037*_d*_i* - @angle:037_036_038 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a038*_d*_i* - @angle:040_039_040 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a040*_d*_i* - @angle:041_039_041 @atom:*_b*_a041*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* - @angle:040_039_041 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* - @angle:043_042_043 @atom:*_b*_a043*_d*_i* @atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i* - @angle:002_044_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_044_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_044_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_044_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_044_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_044_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_044_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:006_044_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_044_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_044_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_044_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_044_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_044_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:002_044_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:006_044_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:010_044_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_044_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:025_044_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_044_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_044_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_044_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_044_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_044_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:013_044_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:048_044_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:048_044_091 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:025_045_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_045_044 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:025_046_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_046_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:001_047_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a001*_d*_i* - @angle:001_047_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_047_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_047_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_047_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_047_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_047_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_047_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_047_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:003_047_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:019_047_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:001_047_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:021_047_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:025_047_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_047_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:005_047_047 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:020_047_047 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_047_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:019_047_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:021_047_047 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:001_047_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:016_047_047 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_047_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_047_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_047_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_047_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_047_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_047_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:005_047_050 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:020_047_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:013_047_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_047_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_047_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:020_047_057 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:047_047_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:016_047_057 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_047_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* - @angle:047_047_058 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* - @angle:046_047_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:047_047_065 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:046_047_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:003_047_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:047_047_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:046_047_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:058_047_105 @atom:*_b*_a058*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_047_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_047_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:047_047_105 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:016_047_105 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:046_047_110 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:013_047_110 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:048_047_110 @atom:*_b*_a048*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:001_047_110 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:002_048_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_048_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:003_048_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_048_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_048_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_048_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_048_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:010_048_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_048_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:015_048_048 @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:019_048_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_048_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_048_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:044_048_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_048_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:021_048_048 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:001_048_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:018_048_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:016_048_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_048_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_048_049 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:024_048_049 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:003_048_049 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:048_048_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:048_048_050 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:048_048_053 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:055_048_055 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:047_048_055 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:048_048_055 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:049_048_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_048_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:044_048_056 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:055_048_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:005_048_056 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:047_048_056 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:050_048_056 @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:048_048_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:021_048_056 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:049_048_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_048_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:055_048_057 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_048_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:047_048_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:056_048_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_048_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_048_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:057_048_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:056_048_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:055_048_060 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:002_048_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_048_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:049_048_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_048_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_048_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_048_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:048_048_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:048_048_066 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:048_048_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:049_048_081 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:048_048_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:049_048_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_048_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:048_048_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:049_048_086 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:048_048_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:056_048_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:049_048_088 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:101_048_101 @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:056_048_101 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:048_048_102 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:048_048_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:025_050_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:019_050_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:025_050_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_050_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_050_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_050_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_050_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_050_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_050_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_050_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:013_050_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:047_050_050 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:050_050_084 @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_050_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_050_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:013_050_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:047_050_109 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:006_051_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_051_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_051_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:002_051_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:006_051_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:005_051_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:020_051_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:046_051_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:005_051_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_051_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_051_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_051_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_051_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_051_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_053_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_053_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:045_053_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:025_053_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_053_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_053_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:006_053_054 @atom:*_b*_a006*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:013_053_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:048_053_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:054_053_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:025_053_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:013_055_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:045_055_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_055_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_055_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_055_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:006_055_048 @atom:*_b*_a006*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_055_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_055_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:013_055_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:048_055_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:054_055_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:045_055_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:003_056_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_056_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a018*_d*_i* - @angle:025_056_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_056_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_056_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_056_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_056_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_056_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:048_056_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:025_056_059 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:048_056_059 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:059_056_059 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:059_056_060 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_056_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:059_056_082 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:048_056_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:013_056_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:003_057_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_057_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_057_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_057_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:045_057_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_057_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_057_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_057_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_057_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:060_057_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:045_057_061 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_057_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_057_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:045_057_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:060_057_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:048_057_062 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:013_057_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:045_057_081 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:045_057_082 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:061_057_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_057_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:045_057_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_057_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_057_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_057_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_057_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:081_057_084 @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:045_057_085 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:082_057_085 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:024_059_055 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:049_059_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_059_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:055_059_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:024_059_056 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:056_059_056 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:056_059_063 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a063*_d*_i* - @angle:013_060_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_060_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:056_060_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_060_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:020_060_060 @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:016_060_060 @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_060_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:024_060_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:056_060_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_060_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:003_060_060 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:060_060_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:024_060_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:003_060_061 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_060_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:012_060_080 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:048_060_080 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:080_060_081 @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:012_060_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:048_060_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:003_060_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_060_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:057_060_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:081_060_087 @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:012_060_087 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_060_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:060_060_105 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:056_060_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:048_061_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_061_057 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:025_061_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:060_061_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:025_061_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:061_061_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_061_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:082_061_083 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:057_061_084 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_061_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:057_061_088 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:020_061_088 @atom:*_b*_a020*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:049_062_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_062_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_062_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_062_063 @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a063*_d*_i* - @angle:061_062_063 @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a063*_d*_i* - @angle:049_062_105 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:063_062_105 @atom:*_b*_a063*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:061_062_105 @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:005_064_005 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:004_064_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:004_064_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_064_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:020_064_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_064_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:004_064_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:004_064_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_064_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_064_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_064_052 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:013_064_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:020_064_052 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:052_064_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:025_065_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a065*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_066_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a066*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:078_077_078 @atom:*_b*_a078*_d*_i* @atom:*_b*_a077*_d*_i* @atom:*_b*_a078*_d*_i* - @angle:006_079_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:013_079_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_079_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_079_023 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:013_079_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:023_079_023 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:013_079_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:023_079_024 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_079_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:023_079_044 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_079_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:023_079_048 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_079_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_079_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_079_082 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:046_080_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:002_080_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_080_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:046_080_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:002_080_084 @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_080_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_080_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:012_081_057 @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_081_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_081_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:012_081_060 @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_081_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_082_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:016_082_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:016_082_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:020_082_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:016_082_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:049_082_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_082_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_082_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_082_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:056_082_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_082_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:016_082_061 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:020_082_061 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_082_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_082_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:044_082_061 @atom:*_b*_a044*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:024_082_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_082_079 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:061_082_079 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:020_082_086 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:061_082_086 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:057_082_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:056_082_087 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:049_083_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_083_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_083_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:049_083_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_083_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_083_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_084_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_084_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:016_084_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:020_084_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:016_084_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:048_084_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:049_084_050 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:020_084_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:049_084_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_084_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_084_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:003_084_057 @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_084_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a058*_d*_i* - @angle:013_084_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:049_084_080 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:057_084_080 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:049_084_083 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:057_084_083 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:020_084_083 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:016_084_083 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:013_084_083 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:013_084_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:057_084_084 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_084_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:020_084_086 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:057_084_086 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:049_084_087 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:057_084_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:020_084_087 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:016_084_087 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:061_084_087 @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:013_084_087 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_084_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:086_084_087 @atom:*_b*_a086*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:003_084_087 @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:049_085_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_085_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_085_085 @atom:*_b*_a049*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:057_085_085 @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:013_085_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:048_086_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_086_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:048_086_082 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:048_086_083 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:048_086_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:048_086_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:056_086_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:048_086_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_086_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:049_087_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:046_087_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_087_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:049_087_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_087_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_087_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_087_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:002_087_084 @atom:*_b*_a002*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_087_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:003_087_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_087_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_087_086 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:049_087_087 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:060_087_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:084_087_087 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:086_087_087 @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:084_087_088 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:048_088_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:049_088_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_088_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:019_088_061 @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:061_088_087 @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:004_089_090 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:090_089_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:004_089_091 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_090_089 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* - @angle:089_090_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_090_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:024_091_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_091_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:044_091_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_091_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:016_091_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_091_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_091_089 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i* - @angle:024_091_089 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i* - @angle:046_091_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:016_091_090 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:091_091_091 @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_091_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:044_091_091 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:046_091_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:024_091_091 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:016_091_091 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:089_091_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:047_091_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:090_091_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_095_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_095_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_101_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_101_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_101_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_101_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_102_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:048_102_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:103_102_103 @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:025_103_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_103_102 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:013_104_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_105_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_105_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_105_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_105_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_105_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_105_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_105_051 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:047_105_051 @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:045_105_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:006_105_060 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:010_105_060 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_105_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:051_105_060 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:045_105_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:060_105_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:006_105_062 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:010_105_062 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:013_105_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:051_105_062 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:004_106_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:024_106_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_107_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_107_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:001_108_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_108_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_108_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:020_108_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_108_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:045_108_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_108_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:046_108_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_108_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_108_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:013_108_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:013_108_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:046_109_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:046_109_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:013_109_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_109_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:013_109_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:050_109_109 @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:048_109_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:004_110_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:047_110_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* - } #(end of angles by type) - - - - - # ----------- Dihedral Interactions: ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - write_once("In Settings") { - dihedral_coeff @dihedral:X_002_002_002 -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:X_002_002_006 -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:001_002_002_002 -2.0 0.7 3.0 0.0 - dihedral_coeff @dihedral:001_002_002_006 -2.0 0.7 3.0 0.0 - dihedral_coeff @dihedral:002_002_002_002 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_006 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_010 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_013 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_065 -2.0 0.5 3.25 0.0 - dihedral_coeff @dihedral:006_002_002_006 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:006_002_002_065 -2.0 0.5 3.25 0.0 - dihedral_coeff @dihedral:010_002_002_010 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_005_007 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:006_002_005_007 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:010_002_005_007 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:X_002_010_002 -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_010_002 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_013_002 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:006_002_020_002 -7.4 3.0 1.8 0.0 - dihedral_coeff @dihedral:006_002_020_006 -8.4 3.0 1.8 0.0 - dihedral_coeff @dihedral:004_003_003_004 1.6 3.2 0.0 0.0 - dihedral_coeff @dihedral:004_003_003_013 0.0 0.5 0.0 0.0 - dihedral_coeff @dihedral:004_003_003_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_003_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_003_013 0.7 -1.5 0.0 0.0 - dihedral_coeff @dihedral:013_003_003_024 -0.5 0.2 0.0 0.0 - dihedral_coeff @dihedral:013_003_003_046 0.8 -0.76 0.0 0.0 - dihedral_coeff @dihedral:024_003_003_046 -0.9 0.3 0.0 0.0 - dihedral_coeff @dihedral:046_003_003_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:003_003_005_007 3.0 5.5 0.0 0.0 - dihedral_coeff @dihedral:004_003_005_007 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_005_007 1.5 5.5 0.0 0.0 - dihedral_coeff @dihedral:024_003_005_007 -2.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_005_007 1.5 5.5 0.0 0.0 - dihedral_coeff @dihedral:048_003_005_007 4.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:001_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:001_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:003_003_013_046 0.0 0.0 0.085 0.0 - dihedral_coeff @dihedral:004_003_013_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_021 -0.65 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_044 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_048 0.0 0.546 0.0 0.0 - dihedral_coeff @dihedral:005_003_013_013 0.0 1.412 0.0 0.0 - dihedral_coeff @dihedral:005_003_013_044 5.26 0.82 0.0 0.0 - dihedral_coeff @dihedral:005_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_013_013 1.454 -0.144 -0.775 0.0 - dihedral_coeff @dihedral:013_003_013_046 0.0 0.0 0.275 0.0 - dihedral_coeff @dihedral:020_003_013_013 0.0 0.0 -0.553 0.0 - dihedral_coeff @dihedral:020_003_013_046 0.0 0.0 0.132 0.0 - dihedral_coeff @dihedral:021_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:021_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:024_003_013_013 1.173 0.189 -1.2 0.0 - dihedral_coeff @dihedral:024_003_013_021 0.65 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_013_024 1.816 1.222 1.581 0.0 - dihedral_coeff @dihedral:024_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:048_003_013_046 0.0 0.0 0.275 0.0 - dihedral_coeff @dihedral:052_003_013_013 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:052_003_013_044 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:052_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:065_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:065_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:107_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_020_013 0.0 5.124 0.0 0.0 - dihedral_coeff @dihedral:004_003_020_048 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_020_013 4.669 5.124 0.0 0.0 - dihedral_coeff @dihedral:013_003_020_048 1.5 5.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_020_013 -2.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_020_013 4.669 5.124 0.0 0.0 - dihedral_coeff @dihedral:048_003_020_013 4.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:003_003_024_013 0.4 4.9 0.0 0.0 - dihedral_coeff @dihedral:003_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_005 0.0 6.603 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_013 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_047 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_048 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_091 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:005_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:005_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:013_003_024_005 4.542 6.603 1.045 0.0 - dihedral_coeff @dihedral:013_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:013_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:013_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:020_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:020_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:024_003_024_003 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:024_003_024_013 4.6 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:046_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:046_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:047_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_084 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_087 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:084_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:084_003_024_084 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:084_003_024_087 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_084 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_087 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:X_003_047_013 0.9 0.23 -0.505 0.0 - dihedral_coeff @dihedral:004_003_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_047_047 2.5 6.0 0.0 0.0 - dihedral_coeff @dihedral:005_003_047_047 3.2 -3.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_047_047 2.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:107_003_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:107_003_047_047 2.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:005_003_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:013_003_048_048 0.0 0.2 0.0 0.0 - dihedral_coeff @dihedral:020_003_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:024_003_048_048 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:046_003_048_048 0.0 0.2 0.0 0.0 - dihedral_coeff @dihedral:X_003_050_013 0.9 0.23 -0.505 0.0 - dihedral_coeff @dihedral:004_003_050_047 2.5 6.0 0.0 0.0 - dihedral_coeff @dihedral:005_003_050_047 3.2 -3.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_050_047 0.8 -3.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_056_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_056_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_056_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_056_045 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:X_003_060_X 0.0 7.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_060_X 0.0 7.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_082_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_082_057 2.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_082_061 0.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:082_003_082_057 -2.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:082_003_082_061 0.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_084_020 -0.75 1.5 0.0 0.0 - dihedral_coeff @dihedral:004_003_084_087 0.75 1.5 0.0 0.0 - dihedral_coeff @dihedral:084_003_084_020 0.0 1.5 0.0 0.0 - dihedral_coeff @dihedral:084_003_084_087 0.0 1.5 0.0 0.0 - dihedral_coeff @dihedral:048_003_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_003_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:004_003_087_084 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:004_003_087_087 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:024_003_087_084 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:024_003_087_087 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:004_003_107_013 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:013_003_107_013 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_003_109_109 2.5 6.0 0.0 0.0 - dihedral_coeff @dihedral:005_003_109_109 3.2 -3.0 0.0 0.0 - dihedral_coeff @dihedral:X_004_106_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_010_002 0.3 0.0 0.5 0.0 - dihedral_coeff @dihedral:007_005_010_006 0.3 0.0 0.5 0.0 - dihedral_coeff @dihedral:007_005_013_002 0.0 0.0 0.2 0.0 - dihedral_coeff @dihedral:007_005_013_006 0.0 0.0 0.2 0.0 - dihedral_coeff @dihedral:007_005_013_013 -0.356 -0.174 0.492 0.0 - dihedral_coeff @dihedral:007_005_013_046 0.0 0.0 0.352 0.0 - dihedral_coeff @dihedral:007_005_013_047 -0.9 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_013_048 -0.9 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_013_050 -0.9 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_044_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:007_005_044_045 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:007_005_024_003 5.519 -6.7 0.581 0.0 - 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dihedral_coeff @dihedral:059_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:082_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:084_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:X_024_059_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_024_059_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:045_024_059_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_024_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_024_079_023 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_024_079_048 2.074 -2.966 2.473 0.0 - dihedral_coeff @dihedral:045_024_079_048 1.671 -4.901 0.669 0.0 - dihedral_coeff @dihedral:013_024_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_082_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_082_020 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_082_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_082_020 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_082_061 0.0 2.1 0.0 0.0 - 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dihedral_coeff @dihedral:X_048_079_023 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:048_048_079_013 0.0 -0.9 0.0 0.0 - dihedral_coeff @dihedral:048_048_079_024 1.656 -0.768 -0.117 0.0 - dihedral_coeff @dihedral:048_048_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_086_056 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_086_056 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_088_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_101_013 0.0 3.651 0.0 0.0 - dihedral_coeff @dihedral:048_048_102_103 0.0 1.15 0.0 0.0 - dihedral_coeff @dihedral:048_048_109_013 0.205 -0.531 0.0 0.0 - dihedral_coeff @dihedral:048_048_109_046 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:048_048_109_109 1.241 3.353 -0.286 0.0 - dihedral_coeff @dihedral:X_050_050_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:003_050_050_003 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_050_050_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_050_050_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_050_050_047 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_050_050_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_050_050_047 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_050_047 1.423 4.055 0.858 0.0 - dihedral_coeff @dihedral:013_050_109_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_050_109_109 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_050_109_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_050_109_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_050_109_109 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_109_013 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_109_046 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_109_109 1.423 4.055 0.858 0.0 - dihedral_coeff @dihedral:013_053_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_053_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_055_059_X 0.0 2.03 0.0 0.0 - dihedral_coeff @dihedral:013_056_056_013 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_056_056_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_056_056_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_059_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_059_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_062_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_056_082_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_056_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_056_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_057_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:045_057_060_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_061_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_062_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_081_X 0.0 3.05 0.0 0.0 - dihedral_coeff @dihedral:X_057_082_X 0.0 4.65 0.0 0.0 - dihedral_coeff @dihedral:X_057_082_049 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:045_057_082_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_084_X 0.0 2.8 0.0 0.0 - dihedral_coeff @dihedral:045_057_084_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:061_057_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:084_057_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_060_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_060_061_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_060_080_X 0.0 3.35 0.0 0.0 - dihedral_coeff @dihedral:X_060_081_X 0.0 6.0 0.0 0.0 - dihedral_coeff @dihedral:X_060_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_060_087_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:060_060_087_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_061_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_061_062_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_061_082_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_082_049 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:083_061_082_016 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:088_061_082_016 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:088_061_082_020 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_083_X 0.0 4.8 0.0 0.0 - dihedral_coeff @dihedral:082_061_083_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_061_083_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_084_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_061_088_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_061_088_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_080_084_X 0.0 13.05 0.0 0.0 - dihedral_coeff @dihedral:X_082_084_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:016_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:020_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:057_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:061_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_082_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_083_084_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:X_083_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_083_084_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_083_084_016 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_083_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:061_083_084_016 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:061_083_084_020 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:061_083_084_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_083_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:061_083_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:061_083_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:084_083_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_084_084_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:X_084_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:016_084_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_084_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:X_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:016_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:020_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:057_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_084_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_084_087_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_084_087_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_084_088_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:016_084_088_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:016_084_088_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:020_084_088_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_084_088_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_084_088_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_086_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_086_056 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_088_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_088_061 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:056_086_088_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_087_087_020 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_087_087_057 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_087_087_087 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:049_087_087_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_013 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_048 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_091 0.0 20.0 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_091 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:X_089_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_089_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_089_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:090_089_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:090_089_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_090_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_090_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_090_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_091_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_091_091_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_091_091_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_091_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_091_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_091_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:091_091_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_109_109_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:048_109_109_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:048_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:048_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:050_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:050_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:109_109_109_109 1.423 4.055 0.858 0.0 - dihedral_coeff @dihedral:024_003_013_053 1.816 1.222 1.581 0.0 - dihedral_coeff @dihedral:052_003_013_024 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_053 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_083 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:003_013_013_084 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:003_013_013_085 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:005_013_013_053 6.28 -1.467 2.03 0.0 - dihedral_coeff @dihedral:015_013_013_053 1.428 0.086 0.029 0.0 - dihedral_coeff @dihedral:016_013_013_053 1.428 0.086 0.029 0.0 - dihedral_coeff @dihedral:013_013_013_055 2.732 -0.229 0.485 0.0 - dihedral_coeff @dihedral:024_013_013_083 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:053_013_013_083 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_013_013_084 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:053_013_013_084 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_013_013_085 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:046_013_013_085 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:053_013_013_085 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_013_053_013 1.438 -0.124 0.264 0.0 - dihedral_coeff @dihedral:003_013_053_054 0.0 0.0 0.347 0.0 - dihedral_coeff @dihedral:013_013_053_054 0.0 0.0 0.347 0.0 - dihedral_coeff @dihedral:046_013_055_054 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_085_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_085_057 1.7 -0.6 0.0 0.0 - dihedral_coeff @dihedral:046_013_085_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:055_048_055_054 0.0 3.9 0.0 0.0 - dihedral_coeff @dihedral:X_048_081_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_057_085_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:X_085_085_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:013_013_013_020 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:013_013_013_047 1.3 -0.05 0.2 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:X_002_002_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* - @dihedral:X_002_002_006 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:001_002_002_002 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* - @dihedral:001_002_002_006 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:002_002_002_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* - @dihedral:002_002_002_006 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:002_002_002_010 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* - @dihedral:002_002_002_013 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* - @dihedral:002_002_002_065 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* - @dihedral:006_002_002_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:006_002_002_065 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* - @dihedral:010_002_002_010 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* - @dihedral:002_002_005_007 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:006_002_005_007 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:010_002_005_007 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:X_002_010_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* - @dihedral:002_002_010_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* - @dihedral:002_002_013_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* - @dihedral:006_002_020_002 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d002*_i* - @dihedral:006_002_020_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d006*_i* - @dihedral:004_003_003_004 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d004*_i* - @dihedral:004_003_003_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_003_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* - @dihedral:004_003_003_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_003_003_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_003_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_003_003_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_003_003_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_003_003_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_003_005_007 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:004_003_005_007 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:013_003_005_007 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:024_003_005_007 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:046_003_005_007 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:048_003_005_007 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:001_003_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:001_003_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_003_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_013_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:* - @dihedral:004_003_013_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_013_021 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:004_003_013_044 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:004_003_013_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:004_003_013_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_013_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:005_003_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_003_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:005_003_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_003_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:020_003_013_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:020_003_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:021_003_013_013 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:021_003_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_003_013_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:024_003_013_021 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:024_003_013_024 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:024_003_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_003_013_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:048_003_013_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:052_003_013_013 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:052_003_013_044 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:052_003_013_046 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:065_003_013_013 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:065_003_013_046 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:107_003_013_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_020_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_020_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_003_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_020_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_003_020_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_020_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_003_020_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_003_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_003_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:004_003_024_005 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* - @dihedral:004_003_024_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_024_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:004_003_024_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* - @dihedral:004_003_024_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:004_003_024_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* - @dihedral:005_003_024_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_003_024_045 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_003_024_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* - @dihedral:013_003_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_003_024_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_003_024_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:020_003_024_045 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:024_003_024_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:024_003_024_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:024_003_024_045 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_003_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:047_003_024_045 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:048_003_024_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:048_003_024_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_003_024_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* - @dihedral:048_003_024_087 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* - @dihedral:084_003_024_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_003_024_084 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* - @dihedral:084_003_024_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* - @dihedral:087_003_024_045 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:087_003_024_048 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:087_003_024_084 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* - @dihedral:087_003_024_087 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* - @dihedral:X_003_047_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_047_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_047_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:005_003_047_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:024_003_047_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_003_047_047 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:107_003_047_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:107_003_047_047 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:004_003_048_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:005_003_048_048 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_003_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_003_048_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_003_048_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_003_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_003_050_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_050_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:005_003_050_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_003_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_003_056_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* - @dihedral:013_003_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_056_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* - @dihedral:046_003_056_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d045*_i* - @dihedral:X_003_060_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:004_003_060_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:004_003_082_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:004_003_082_057 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* - @dihedral:004_003_082_061 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:082_003_082_057 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* - @dihedral:082_003_082_061 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:004_003_084_020 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:004_003_084_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* - @dihedral:084_003_084_020 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:084_003_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* - @dihedral:048_003_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_003_087_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:004_003_087_084 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:004_003_087_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* - @dihedral:024_003_087_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:024_003_087_087 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* - @dihedral:004_003_107_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_109_109 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:005_003_109_109 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:X_004_106_X @atom:* @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d106*_i* @atom:* - @dihedral:007_005_010_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* - @dihedral:007_005_010_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d006*_i* - @dihedral:007_005_013_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* - @dihedral:007_005_013_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d006*_i* - @dihedral:007_005_013_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:007_005_013_046 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:007_005_013_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* - @dihedral:007_005_013_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:007_005_013_050 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* - @dihedral:007_005_044_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:007_005_044_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:007_005_024_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:007_005_024_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:007_005_047_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:007_005_048_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:007_005_051_020 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* - @dihedral:007_005_056_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* - @dihedral:007_005_064_004 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* - @dihedral:007_005_064_005 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d005*_i* - @dihedral:007_005_079_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:007_005_079_023 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:007_005_079_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_013_003 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* - @dihedral:X_013_013_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_013_013_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:001_013_013_001 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d001*_i* - @dihedral:001_013_013_005 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* - @dihedral:001_013_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:001_013_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_013_013_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* - @dihedral:003_013_013_005 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* - @dihedral:003_013_013_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_013_013_015 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* - @dihedral:003_013_013_016 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* - @dihedral:003_013_013_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:003_013_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_013_013_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_013_013_080 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* - @dihedral:005_013_013_005 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* - @dihedral:005_013_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_013_013_020 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* - @dihedral:005_013_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:005_013_013_024 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:005_013_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_013_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_013_015 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* - @dihedral:013_013_013_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* - @dihedral:013_013_013_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* - @dihedral:013_013_013_021 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:013_013_013_044 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:013_013_013_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_013_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_013_013_051 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* - @dihedral:013_013_013_053 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:013_013_013_065 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* - @dihedral:013_013_013_066 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* - @dihedral:013_013_013_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* - @dihedral:013_013_013_107 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* - @dihedral:013_013_013_108 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* - @dihedral:015_013_013_046 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:016_013_013_046 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:019_013_013_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:020_013_013_020 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* - @dihedral:020_013_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:021_013_013_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:021_013_013_044 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:021_013_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:044_013_013_044 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:044_013_013_046 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:044_013_013_048 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_013_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_013_013_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_013_013_080 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* - @dihedral:046_013_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_013_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_013_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_013_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* - @dihedral:046_013_013_053 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:046_013_013_055 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* - @dihedral:046_013_013_059 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* - @dihedral:046_013_013_062 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* - @dihedral:046_013_013_065 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* - @dihedral:046_013_013_066 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* - @dihedral:046_013_013_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* - @dihedral:046_013_013_080 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* - @dihedral:046_013_013_082 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* - @dihedral:046_013_013_083 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:046_013_013_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:046_013_013_087 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* - @dihedral:046_013_013_088 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* - @dihedral:046_013_013_102 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* - @dihedral:046_013_013_104 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* - @dihedral:046_013_013_107 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* - @dihedral:046_013_013_108 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* - @dihedral:046_013_013_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* - @dihedral:048_013_013_053 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:108_013_013_108 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* - @dihedral:013_013_015_017 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* - @dihedral:046_013_015_017 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* - @dihedral:013_013_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_016_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* - @dihedral:046_013_016_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_016_016 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* - @dihedral:046_013_016_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_018_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* - @dihedral:046_013_018_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* - @dihedral:X_013_019_018 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* - @dihedral:X_013_019_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* - @dihedral:013_013_019_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* - @dihedral:046_013_019_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* - @dihedral:X_013_020_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:056_013_020_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:057_013_020_013 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_020_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_013_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_020_064 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* - @dihedral:046_013_020_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:* - @dihedral:046_013_020_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_013_020_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_020_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_020_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* - @dihedral:046_013_020_064 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* - @dihedral:X_013_024_045 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:003_013_024_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:003_013_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_013_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_024_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_013_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_024_059 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* - @dihedral:013_013_024_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* - @dihedral:013_013_024_091 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* - @dihedral:046_013_024_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_013_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_024_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_024_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* - @dihedral:048_013_024_059 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* - @dihedral:013_013_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_044_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_044_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_044_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_047_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_013_047_046 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_013_047_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:X_013_047_050 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:001_013_047_047 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_013_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_013_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_047_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_047_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_047_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_047_110 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* - @dihedral:047_013_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:047_013_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_013_048_048 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:001_013_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:021_013_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:064_013_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:065_013_048_048 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_050_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_013_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* - @dihedral:013_013_051_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:* - @dihedral:013_013_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_051_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_013_053_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_053_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_053_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_053_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_053_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_053_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:013_013_055_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_055_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_055_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* - @dihedral:046_013_055_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_055_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_055_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_056_018 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d018*_i* - @dihedral:X_013_057_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* - @dihedral:013_013_057_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* - @dihedral:013_013_057_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* - @dihedral:013_013_057_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* - @dihedral:020_013_057_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* - @dihedral:020_013_057_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* - @dihedral:020_013_057_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* - @dihedral:013_013_059_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:013_013_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* - @dihedral:046_013_059_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:013_013_062_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:046_013_062_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:046_013_064_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* - @dihedral:046_013_064_052 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:048_013_064_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* - @dihedral:048_013_064_052 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:X_013_079_023 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:X_013_079_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_013_079_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_079_023 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:046_013_079_005 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d005*_i* - @dihedral:046_013_079_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_079_023 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:046_013_079_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_080_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* - @dihedral:013_013_080_060 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* - @dihedral:013_013_080_084 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* - @dihedral:046_013_080_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* - @dihedral:046_013_080_060 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* - @dihedral:046_013_080_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* - @dihedral:013_013_082_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:046_013_082_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:013_013_083_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* - @dihedral:046_013_083_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* - @dihedral:001_013_084_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:013_013_084_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:013_013_084_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* - @dihedral:021_013_084_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:046_013_084_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:001_013_087_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:013_013_087_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:021_013_087_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:046_013_087_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:013_013_088_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:046_013_088_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:X_013_090_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* - @dihedral:046_013_090_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* - @dihedral:046_013_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:013_013_095_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_095_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_013_102_103 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* - @dihedral:046_013_102_103 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* - @dihedral:013_013_104_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_104_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_013_105_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* - @dihedral:013_013_105_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* - @dihedral:013_013_105_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* - @dihedral:013_013_105_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* - @dihedral:020_013_105_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* - @dihedral:020_013_105_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* - @dihedral:020_013_105_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* - @dihedral:003_013_107_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_107_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_013_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_107_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_013_107_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_107_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_108_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_108_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_108_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_108_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* - @dihedral:046_013_108_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_013_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:017_015_048_X @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:* - @dihedral:017_015_048_048 @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_016_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_016_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_016_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:013_016_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* - @dihedral:084_016_082_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:084_016_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:082_016_084_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:082_016_084_083 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* - @dihedral:082_016_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* - @dihedral:X_016_091_X @atom:* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:019_018_048_X @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:* - @dihedral:019_018_048_048 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:018_018_056_013 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* - @dihedral:018_018_056_046 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_019_019_X @atom:* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:* - @dihedral:013_019_019_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_019_019_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_019_019_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_019_019_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_019_019_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_019_019_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* - @dihedral:019_019_047_013 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:019_019_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:019_019_047_047 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_020_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_020_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_020_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_020_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:003_020_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_020_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_020_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:064_020_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_020_051_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d005*_i* - @dihedral:013_020_051_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_051_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_020_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_020_056_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_020_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* - @dihedral:X_020_064_052 @atom:* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:013_020_064_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_064_052 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:048_020_064_004 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* - @dihedral:084_020_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:082_020_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* - @dihedral:084_020_084_049 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:084_020_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* - @dihedral:108_020_108_013 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* - @dihedral:108_020_108_020 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* - @dihedral:X_024_048_048 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_024_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_024_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_024_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:059_024_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:082_024_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_024_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_024_059_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:X_024_059_049 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* - @dihedral:045_024_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:X_024_060_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_024_079_023 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:013_024_079_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_024_079_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_024_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:045_024_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:045_024_082_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* - @dihedral:045_024_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_024_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:048_024_082_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* - @dihedral:048_024_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:X_024_084_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:003_024_084_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* - @dihedral:045_024_084_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:045_024_084_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:048_024_084_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:048_024_084_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:003_024_086_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_024_086_056 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:003_024_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:047_024_086_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:047_024_086_056 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:X_024_087_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_024_088_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:003_024_091_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_024_091_089 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* - @dihedral:003_024_091_091 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:045_024_091_046 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:045_024_091_089 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* - @dihedral:045_024_091_091 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_024_106_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d106*_i* @atom:* - @dihedral:013_044_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_044_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:045_044_044_045 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_044_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_044_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:059_044_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:082_044_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_044_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_044_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:045_044_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_044_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:048_044_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:047_046_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:047_046_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_047_047_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:* - @dihedral:X_047_047_019 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* - @dihedral:003_047_047_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* - @dihedral:003_047_047_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:005_047_047_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_047_047_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_047_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_047_047_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* - @dihedral:013_047_047_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_047_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:019_047_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:020_047_047_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:021_047_047_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d021*_i* - @dihedral:021_047_047_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_047_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_047_047_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_047_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_047_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_047_048_056 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:047_047_048_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_047_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_047_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_047_050_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_047_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:013_047_050_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* - @dihedral:024_047_050_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_047_050_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_047_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_047_050_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_047_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_047_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* - @dihedral:X_047_084_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_047_086_048 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_047_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_047_086_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:* - @dihedral:049_047_086_024 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d024*_i* - @dihedral:X_047_087_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_047_088_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:013_047_110_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_047_110_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* - @dihedral:X_048_048_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:* - @dihedral:X_048_048_013 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_048_048_048 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_048_048_049 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:001_048_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:001_048_048_049 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:013_048_048_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_048_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_048_048_049 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:013_048_048_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* - @dihedral:021_048_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:021_048_048_049 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:044_048_048_049 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:047_048_048_049 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:048_048_048_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_048_048_049 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:048_048_048_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* - @dihedral:048_048_048_055 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* - @dihedral:048_048_048_060 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* - @dihedral:048_048_048_065 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* - @dihedral:048_048_048_066 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* - @dihedral:048_048_048_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* - @dihedral:048_048_048_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* - @dihedral:049_048_048_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_048_048_050 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* - @dihedral:049_048_048_060 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* - @dihedral:049_048_048_065 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* - @dihedral:049_048_048_066 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* - @dihedral:049_048_048_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_048_048_109 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* - @dihedral:056_048_048_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* - @dihedral:048_048_050_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:048_048_050_047 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:056_048_050_046 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:056_048_050_047 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:048_048_053_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_053_054 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:X_048_055_045 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:048_048_055_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:055_048_055_013 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* - @dihedral:055_048_055_045 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:060_048_055_045 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:X_048_056_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:* - @dihedral:048_048_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:049_048_056_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_048_060_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_048_079_023 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:048_048_079_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_079_024 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* - @dihedral:048_048_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_048_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:048_048_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_048_086_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:049_048_086_056 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:049_048_086_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:056_048_086_048 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:056_048_086_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_048_088_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* - @dihedral:056_048_101_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d101*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_102_103 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* - @dihedral:048_048_109_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_109_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:048_048_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:X_050_050_049 @atom:* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d049*_i* - @dihedral:003_050_050_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_050_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_050_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_050_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_050_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_050_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:047_050_050_047 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_050_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_050_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_050_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_050_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_050_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:047_050_109_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:047_050_109_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:047_050_109_109 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:013_053_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_053_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:045_055_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:013_056_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_056_056_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_056_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_056_059_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:X_056_059_049 @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_056_060_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_056_062_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:X_056_082_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:048_056_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_056_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:X_057_060_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:045_057_060_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_057_061_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d061*_i* @atom:* - @dihedral:X_057_062_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:X_057_081_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d081*_i* @atom:* - @dihedral:X_057_082_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:X_057_082_049 @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* - @dihedral:045_057_082_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:X_057_084_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:045_057_084_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:061_057_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_057_086_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_060_060_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_060_061_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d061*_i* @atom:* - @dihedral:X_060_080_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d080*_i* @atom:* - @dihedral:X_060_081_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d081*_i* @atom:* - @dihedral:X_060_087_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:048_060_087_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:060_060_087_084 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:X_061_061_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d061*_i* @atom:* - @dihedral:X_061_062_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:X_061_082_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:X_061_082_049 @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* - @dihedral:083_061_082_016 @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:088_061_082_016 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:088_061_082_020 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* - @dihedral:X_061_083_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:* - @dihedral:082_061_083_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d049*_i* - @dihedral:082_061_083_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* - @dihedral:X_061_084_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_061_088_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:082_061_088_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d084*_i* - @dihedral:X_080_084_X @atom:* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_082_084_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:016_082_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_082_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:057_082_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:061_082_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_082_087_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_083_084_X @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_083_084_049 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_083_084_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:049_083_084_016 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:049_083_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:061_083_084_016 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:061_083_084_020 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:061_083_084_049 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_083_086_048 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:061_083_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:061_083_087_X @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:084_083_087_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_084_084_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_084_084_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:016_084_084_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_084_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_084_086_048 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:016_084_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_084_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:057_084_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_084_087_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_084_087_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_084_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_084_088_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* - @dihedral:016_084_088_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* - @dihedral:016_084_088_061 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:020_084_088_061 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:049_084_088_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:049_084_088_061 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_086_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_086_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:048_086_087_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:048_086_088_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:048_086_088_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:056_086_088_X @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:X_087_087_020 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d020*_i* - @dihedral:X_087_087_057 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d057*_i* - @dihedral:X_087_087_087 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* - @dihedral:049_087_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* - @dihedral:004_089_090_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_089_090_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* - @dihedral:004_089_090_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* - @dihedral:004_089_090_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* - @dihedral:091_089_090_013 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* - @dihedral:091_089_090_045 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* - @dihedral:091_089_090_048 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* - @dihedral:091_089_090_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_089_091_X @atom:* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:004_089_091_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_089_091_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:090_089_091_046 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:090_089_091_091 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_090_091_X @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:X_090_091_046 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_090_091_091 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_091_091_X @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:X_091_091_024 @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_091_091_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_091_091_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_091_091_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_091_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:091_091_091_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_109_109_X @atom:* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:* - @dihedral:013_109_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_109_109_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_109_109_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_109_109_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:013_109_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_109_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_109_109_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_109_109_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_109_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:048_109_109_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_109_109_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:048_109_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:050_109_109_050 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:050_109_109_109 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:109_109_109_109 @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:024_003_013_053 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:052_003_013_024 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:003_013_013_053 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:003_013_013_083 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:003_013_013_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:003_013_013_085 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:005_013_013_053 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:015_013_013_053 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:016_013_013_053 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:013_013_013_055 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* - @dihedral:024_013_013_083 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:053_013_013_083 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:024_013_013_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:053_013_013_084 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:024_013_013_085 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:046_013_013_085 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:053_013_013_085 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:003_013_053_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_013_053_054 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:013_013_053_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:046_013_055_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* - @dihedral:013_013_085_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:013_013_085_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d057*_i* - @dihedral:046_013_085_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:055_048_055_054 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* - @dihedral:X_048_081_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d081*_i* @atom:* - @dihedral:X_057_085_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:X_085_085_X @atom:* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:013_013_013_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_013_013_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* - } #(end of dihedrals by type) - - - - - # ---------- Improper Interactions: ---------- - # http://lammps.sandia.gov/doc/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - write_once("In Settings") { - # The following force field parameters were converted from - # the tinker parameter file (oplsaa.prm) and then edited by hand: - # Thanks to David Huang (adelaide.edu.au) for the corrections: - - improper_coeff @improper:X_X_003_004 10.5 180.0 # (moltemplate) - # <==> "imptors 0 0 3 4 21.000 180.0 2" in oplsaa.prm (tinker) - # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_003_052 10.5 180.0 # (moltemplate) - # <==> "imptors 0 0 3 52 21.000 180.0 2" in oplsaa.prm (tinker) - # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_024_X 1.0 180.0 # (moltemplate) - # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? - # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_047_X 15.0 180.0 # (moltemplate) - # <==> "imptors 0 0 47 0 30.000 180.0 2" in oplsaa.prm (tinker) - # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_048_X 1.1 180.0 # (moltemplate) - # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? - # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:055_055_X_055 10.5 180.0 - # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs) - # <==> no corresponding line found in oplsaa.prm (tinker) - - # --- As of 2017-9-13, I am unsure if I should add this rule: ---- - # The gromacs file for oplsaa include the following line: - # "define improper_X_NO_ON_NO 180.0 43.93200" in oplsaa.ff (gromacs) - # but there is no corresponding line found in oplsaa.prm (tinker) - # and there is no corresponding line from opls-a.prm (emc (BASF)) - # I'm not sure what the "NO" and "ON" correspond to. If I had to guess, - # the corresponding moltemplate line might be one of these two choices: - # improper_coeff @improper:X_103_102_102 10.5 180.0 ? - # improper_coeff @improper:X_102_103_103 10.5 180.0 ? - # but I'd prefer to leave this out. - - } #(end of improper_coeffs) - - - # Rules for creating improper interactions according to atom type: - # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:X_X_003_004 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i004* - @improper:X_X_003_052 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i052* - @improper:X_X_024_X @atom:* @atom:* @atom:*_b*_a*_d*_i024* @atom:* - @improper:X_X_047_X @atom:* @atom:* @atom:*_b*_a*_d*_i047* @atom:* - @improper:X_X_048_X @atom:* @atom:* @atom:*_b*_a*_d*_i048* @atom:* - @improper:055_055_X_055 @atom:*_b*_a*_d*_i55 @atom:*_b*_a*_d*_i55 @atom:* @atom:*_b*_a*_d*_i55 - } #(end of impropers by type) - - - - - # -------- (descriptive comment) -------- - # ---- biologically relevant atom types: ---- - # biotype 1 N "Glycine" 180 - # biotype 2 CA "Glycine" 165 - # biotype 3 C "Glycine" 177 - # biotype 4 HN "Glycine" 183 - # biotype 5 O "Glycine" 178 - # biotype 6 HA "Glycine" 85 - # biotype 7 N "Alanine" 180 - # biotype 8 CA "Alanine" 166 - # biotype 9 C "Alanine" 177 - # biotype 10 HN "Alanine" 183 - # biotype 11 O "Alanine" 178 - # biotype 12 HA "Alanine" 85 - # biotype 13 CB "Alanine" 80 - # biotype 14 HB "Alanine" 85 - # biotype 15 N "Valine" 180 - # biotype 16 CA "Valine" 166 - # biotype 17 C "Valine" 177 - # biotype 18 HN "Valine" 183 - # biotype 19 O "Valine" 178 - # biotype 20 HA "Valine" 85 - # biotype 21 CB "Valine" 82 - # biotype 22 HB "Valine" 85 - # biotype 23 CG1 "Valine" 80 - # biotype 24 HG1 "Valine" 85 - # biotype 25 CG2 "Valine" 80 - # biotype 26 HG2 "Valine" 85 - # biotype 27 N "Leucine" 180 - # biotype 28 CA "Leucine" 166 - # biotype 29 C "Leucine" 177 - # biotype 30 HN "Leucine" 183 - # biotype 31 O "Leucine" 178 - # biotype 32 HA "Leucine" 85 - # biotype 33 CB "Leucine" 81 - # biotype 34 HB "Leucine" 85 - # biotype 35 CG "Leucine" 82 - # biotype 36 HG "Leucine" 85 - # biotype 37 CD1 "Leucine" 80 - # biotype 38 HD1 "Leucine" 85 - # biotype 39 CD2 "Leucine" 80 - # biotype 40 HD2 "Leucine" 85 - # biotype 41 N "Isoleucine" 180 - # biotype 42 CA "Isoleucine" 166 - # biotype 43 C "Isoleucine" 177 - # biotype 44 HN "Isoleucine" 183 - # biotype 45 O "Isoleucine" 178 - # biotype 46 HA "Isoleucine" 85 - # biotype 47 CB "Isoleucine" 82 - # biotype 48 HB "Isoleucine" 85 - # biotype 49 CG1 "Isoleucine" 80 - # biotype 50 HG1 "Isoleucine" 85 - # biotype 51 CG2 "Isoleucine" 81 - # biotype 52 HG2 "Isoleucine" 85 - # biotype 53 CD "Isoleucine" 80 - # biotype 54 HD "Isoleucine" 85 - # biotype 55 N "Serine" 180 - # biotype 56 CA "Serine" 166 - # biotype 57 C "Serine" 177 - # biotype 58 HN "Serine" 183 - # biotype 59 O "Serine" 178 - # biotype 60 HA "Serine" 85 - # biotype 61 CB "Serine" 99 - # biotype 62 HB "Serine" 85 - # biotype 63 OG "Serine" 96 - # biotype 64 HG "Serine" 97 - # biotype 65 N "Threonine" 180 - # biotype 66 CA "Threonine" 166 - # biotype 67 C "Threonine" 177 - # biotype 68 HN "Threonine" 183 - # biotype 69 O "Threonine" 178 - # biotype 70 HA "Threonine" 85 - # biotype 71 CB "Threonine" 100 - # biotype 72 HB "Threonine" 85 - # biotype 73 OG1 "Threonine" 96 - # biotype 74 HG1 "Threonine" 97 - # biotype 75 CG2 "Threonine" 80 - # biotype 76 HG2 "Threonine" 85 - # biotype 77 N "Cysteine (SH)" 180 - # biotype 78 CA "Cysteine (SH)" 166 - # biotype 79 C "Cysteine (SH)" 177 - # biotype 80 HN "Cysteine (SH)" 183 - # biotype 81 O "Cysteine (SH)" 178 - # biotype 82 HA "Cysteine (SH)" 85 - # biotype 83 CB "Cysteine (SH)" 148 - # biotype 84 HB "Cysteine (SH)" 85 - # biotype 85 SG "Cysteine (SH)" 142 - # biotype 86 HG "Cysteine (SH)" 146 - # biotype 87 N "Cystine (SS)" 180 - # biotype 88 CA "Cystine (SS)" 166 - # biotype 89 C "Cystine (SS)" 177 - # biotype 90 HN "Cystine (SS)" 183 - # biotype 91 O "Cystine (SS)" 178 - # biotype 92 HA "Cystine (SS)" 85 - # biotype 93 CB "Cystine (SS)" 156 - # biotype 94 HB "Cystine (SS)" 85 - # biotype 95 SG "Cystine (SS)" 145 - # biotype 96 N "Cysteine (S-)" -1 - # biotype 97 CA "Cysteine (S-)" -1 - # biotype 98 C "Cysteine (S-)" -1 - # biotype 99 HN "Cysteine (S-)" -1 - # biotype 100 O "Cysteine (S-)" -1 - # biotype 101 HA "Cysteine (S-)" -1 - # biotype 102 CB "Cysteine (S-)" -1 - # biotype 103 HB "Cysteine (S-)" -1 - # biotype 104 SG "Cysteine (S-)" -1 - # biotype 105 N "Proline" 181 - # biotype 106 CA "Proline" 188 - # biotype 107 C "Proline" 177 - # biotype 108 O "Proline" 178 - # biotype 109 HA "Proline" 85 - # biotype 110 CB "Proline" 81 - # biotype 111 HB "Proline" 85 - # biotype 112 CG "Proline" 81 - # biotype 113 HG "Proline" 85 - # biotype 114 CD "Proline" 187 - # biotype 115 HD "Proline" 85 - # biotype 116 N "Phenylalanine" 180 - # biotype 117 CA "Phenylalanine" 166 - # biotype 118 C "Phenylalanine" 177 - # biotype 119 HN "Phenylalanine" 183 - # biotype 120 O "Phenylalanine" 178 - # biotype 121 HA "Phenylalanine" 85 - # biotype 122 CB "Phenylalanine" 94 - # biotype 123 HB "Phenylalanine" 85 - # biotype 124 CG "Phenylalanine" 90 - # biotype 125 CD "Phenylalanine" 90 - # biotype 126 HD "Phenylalanine" 91 - # biotype 127 CE "Phenylalanine" 90 - # biotype 128 HE "Phenylalanine" 91 - # biotype 129 CZ "Phenylalanine" 90 - # biotype 130 HZ "Phenylalanine" 91 - # biotype 131 N "Tyrosine" 180 - # biotype 132 CA "Tyrosine" 166 - # biotype 133 C "Tyrosine" 177 - # biotype 134 HN "Tyrosine" 183 - # biotype 135 O "Tyrosine" 178 - # biotype 136 HA "Tyrosine" 85 - # biotype 137 CB "Tyrosine" 94 - # biotype 138 HB "Tyrosine" 85 - # biotype 139 CG "Tyrosine" 90 - # biotype 140 CD "Tyrosine" 90 - # biotype 141 HD "Tyrosine" 91 - # biotype 142 CE "Tyrosine" 90 - # biotype 143 HE "Tyrosine" 91 - # biotype 144 CZ "Tyrosine" 108 - # biotype 145 OH "Tyrosine" 109 - # biotype 146 HH "Tyrosine" 110 - # biotype 147 N "Tyrosine (O-)" -1 - # biotype 148 CA "Tyrosine (O-)" -1 - # biotype 149 C "Tyrosine (O-)" -1 - # biotype 150 HN "Tyrosine (O-)" -1 - # biotype 151 O "Tyrosine (O-)" -1 - # biotype 152 HA "Tyrosine (O-)" -1 - # biotype 153 CB "Tyrosine (O-)" -1 - # biotype 154 HB "Tyrosine (O-)" -1 - # biotype 155 CG "Tyrosine (O-)" -1 - # biotype 156 CD "Tyrosine (O-)" -1 - # biotype 157 HD "Tyrosine (O-)" -1 - # biotype 158 CE "Tyrosine (O-)" -1 - # biotype 159 HE "Tyrosine (O-)" -1 - # biotype 160 CZ "Tyrosine (O-)" -1 - # biotype 161 OH "Tyrosine (O-)" -1 - # biotype 162 N "Tryptophan" 180 - # biotype 163 CA "Tryptophan" 166 - # biotype 164 C "Tryptophan" 177 - # biotype 165 HN "Tryptophan" 183 - # biotype 166 O "Tryptophan" 178 - # biotype 167 HA "Tryptophan" 85 - # biotype 168 CB "Tryptophan" 81 - # biotype 169 HB "Tryptophan" 85 - # biotype 170 CG "Tryptophan" 441 - # biotype 171 CD1 "Tryptophan" 455 - # biotype 172 HD1 "Tryptophan" 91 - # biotype 173 CD2 "Tryptophan" 442 - # biotype 174 NE1 "Tryptophan" 444 - # biotype 175 HE1 "Tryptophan" 445 - # biotype 176 CE2 "Tryptophan" 443 - # biotype 177 CE3 "Tryptophan" 90 - # biotype 178 HE3 "Tryptophan" 91 - # biotype 179 CZ2 "Tryptophan" 90 - # biotype 180 HZ2 "Tryptophan" 91 - # biotype 181 CZ3 "Tryptophan" 90 - # biotype 182 HZ3 "Tryptophan" 91 - # biotype 183 CH2 "Tryptophan" 90 - # biotype 184 HH2 "Tryptophan" 91 - # biotype 185 N "Histidine (+)" 180 - # biotype 186 CA "Histidine (+)" 166 - # biotype 187 C "Histidine (+)" 177 - # biotype 188 HN "Histidine (+)" 183 - # biotype 189 O "Histidine (+)" 178 - # biotype 190 HA "Histidine (+)" 85 - # biotype 191 CB "Histidine (+)" 446 - # biotype 192 HB "Histidine (+)" 85 - # biotype 193 CG "Histidine (+)" 451 - # biotype 194 ND1 "Histidine (+)" 453 - # biotype 195 HD1 "Histidine (+)" 454 - # biotype 196 CD2 "Histidine (+)" 451 - # biotype 197 HD2 "Histidine (+)" 91 - # biotype 198 CE1 "Histidine (+)" 450 - # biotype 199 HE1 "Histidine (+)" 91 - # biotype 200 NE2 "Histidine (+)" 453 - # biotype 201 HE2 "Histidine (+)" 454 - # biotype 202 N "Histidine (HD)" 180 - # biotype 203 CA "Histidine (HD)" 166 - # biotype 204 C "Histidine (HD)" 177 - # biotype 205 HN "Histidine (HD)" 183 - # biotype 206 O "Histidine (HD)" 178 - # biotype 207 HA "Histidine (HD)" 85 - # biotype 208 CB "Histidine (HD)" 446 - # biotype 209 HB "Histidine (HD)" 85 - # biotype 210 CG "Histidine (HD)" 449 - # biotype 211 ND1 "Histidine (HD)" 444 - # biotype 212 HD1 "Histidine (HD)" 445 - # biotype 213 CD2 "Histidine (HD)" 448 - # biotype 214 HD2 "Histidine (HD)" 91 - # biotype 215 CE1 "Histidine (HD)" 447 - # biotype 216 HE1 "Histidine (HD)" 91 - # biotype 217 NE2 "Histidine (HD)" 452 - # biotype 218 N "Histidine (HE)" 180 - # biotype 219 CA "Histidine (HE)" 166 - # biotype 220 C "Histidine (HE)" 177 - # biotype 221 HN "Histidine (HE)" 183 - # biotype 222 O "Histidine (HE)" 178 - # biotype 223 HA "Histidine (HE)" 85 - # biotype 224 CB "Histidine (HE)" 446 - # biotype 225 HB "Histidine (HE)" 85 - # biotype 226 CG "Histidine (HE)" 448 - # biotype 227 ND1 "Histidine (HE)" 452 - # biotype 228 CD2 "Histidine (HE)" 449 - # biotype 229 HD2 "Histidine (HE)" 91 - # biotype 230 CE1 "Histidine (HE)" 447 - # biotype 231 HE1 "Histidine (HE)" 91 - # biotype 232 NE2 "Histidine (HE)" 444 - # biotype 233 HE2 "Histidine (HE)" 445 - # biotype 234 N "Aspartic Acid" 180 - # biotype 235 CA "Aspartic Acid" 166 - # biotype 236 C "Aspartic Acid" 177 - # biotype 237 HN "Aspartic Acid" 183 - # biotype 238 O "Aspartic Acid" 178 - # biotype 239 HA "Aspartic Acid" 85 - # biotype 240 CB "Aspartic Acid" 216 - # biotype 241 HB "Aspartic Acid" 85 - # biotype 242 CG "Aspartic Acid" 213 - # biotype 243 OD "Aspartic Acid" 214 - # biotype 244 N "Aspartic Acid (COOH)" -1 - # biotype 245 CA "Aspartic Acid (COOH)" -1 - # biotype 246 C "Aspartic Acid (COOH)" -1 - # biotype 247 HN "Aspartic Acid (COOH)" -1 - # biotype 248 O "Aspartic Acid (COOH)" -1 - # biotype 249 HA "Aspartic Acid (COOH)" -1 - # biotype 250 CB "Aspartic Acid (COOH)" -1 - # biotype 251 HB "Aspartic Acid (COOH)" -1 - # biotype 252 CG "Aspartic Acid (COOH)" -1 - # biotype 253 OD1 "Aspartic Acid (COOH)" -1 - # biotype 254 OD2 "Aspartic Acid (COOH)" -1 - # biotype 255 HD2 "Aspartic Acid (COOH)" -1 - # biotype 256 N "Asparagine" 180 - # biotype 257 CA "Asparagine" 166 - # biotype 258 C "Asparagine" 177 - # biotype 259 HN "Asparagine" 183 - # biotype 260 O "Asparagine" 178 - # biotype 261 HA "Asparagine" 85 - # biotype 262 CB "Asparagine" 81 - # biotype 263 HB "Asparagine" 85 - # biotype 264 CG "Asparagine" 177 - # biotype 265 OD1 "Asparagine" 178 - # biotype 266 ND2 "Asparagine" 179 - # biotype 267 HD2 "Asparagine" 182 - # biotype 268 N "Glutamic Acid" 180 - # biotype 269 CA "Glutamic Acid" 166 - # biotype 270 C "Glutamic Acid" 177 - # biotype 271 HN "Glutamic Acid" 183 - # biotype 272 O "Glutamic Acid" 178 - # biotype 273 HA "Glutamic Acid" 85 - # biotype 274 CB "Glutamic Acid" 81 - # biotype 275 HB "Glutamic Acid" 85 - # biotype 276 CG "Glutamic Acid" 216 - # biotype 277 HG "Glutamic Acid" 85 - # biotype 278 CD "Glutamic Acid" 213 - # biotype 279 OE "Glutamic Acid" 214 - # biotype 280 N "Glutamic Acid (COOH)" -1 - # biotype 281 CA "Glutamic Acid (COOH)" -1 - # biotype 282 C "Glutamic Acid (COOH)" -1 - # biotype 283 HN "Glutamic Acid (COOH)" -1 - # biotype 284 O "Glutamic Acid (COOH)" -1 - # biotype 285 HA "Glutamic Acid (COOH)" -1 - # biotype 286 CB "Glutamic Acid (COOH)" -1 - # biotype 287 HB "Glutamic Acid (COOH)" -1 - # biotype 288 CG "Glutamic Acid (COOH)" -1 - # biotype 289 HG "Glutamic Acid (COOH)" -1 - # biotype 290 CD "Glutamic Acid (COOH)" -1 - # biotype 291 OE1 "Glutamic Acid (COOH)" -1 - # biotype 292 OE2 "Glutamic Acid (COOH)" -1 - # biotype 293 HE2 "Glutamic Acid (COOH)" -1 - # biotype 294 N "Glutamine" 180 - # biotype 295 CA "Glutamine" 166 - # biotype 296 C "Glutamine" 177 - # biotype 297 HN "Glutamine" 183 - # biotype 298 O "Glutamine" 178 - # biotype 299 HA "Glutamine" 85 - # biotype 300 CB "Glutamine" 81 - # biotype 301 HB "Glutamine" 85 - # biotype 302 CG "Glutamine" 81 - # biotype 303 HG "Glutamine" 85 - # biotype 304 CD "Glutamine" 177 - # biotype 305 OE1 "Glutamine" 178 - # biotype 306 NE2 "Glutamine" 179 - # biotype 307 HE2 "Glutamine" 182 - # biotype 308 N "Methionine" 180 - # biotype 309 CA "Methionine" 166 - # biotype 310 C "Methionine" 177 - # biotype 311 HN "Methionine" 183 - # biotype 312 O "Methionine" 178 - # biotype 313 HA "Methionine" 85 - # biotype 314 CB "Methionine" 81 - # biotype 315 HB "Methionine" 85 - # biotype 316 CG "Methionine" 152 - # biotype 317 HG "Methionine" 85 - # biotype 318 SD "Methionine" 144 - # biotype 319 CE "Methionine" 151 - # biotype 320 HE "Methionine" 85 - # biotype 321 N "Lysine" 180 - # biotype 322 CA "Lysine" 166 - # biotype 323 C "Lysine" 177 - # biotype 324 HN "Lysine" 183 - # biotype 325 O "Lysine" 178 - # biotype 326 HA "Lysine" 85 - # biotype 327 CB "Lysine" 81 - # biotype 328 HB "Lysine" 85 - # biotype 329 CG "Lysine" 81 - # biotype 330 HG "Lysine" 85 - # biotype 331 CD "Lysine" 81 - # biotype 332 HD "Lysine" 85 - # biotype 333 CE "Lysine" 235 - # biotype 334 HE "Lysine" 85 - # biotype 335 NZ "Lysine" 230 - # biotype 336 HZ "Lysine" 233 - # biotype 337 N "Lysine (NH2)" -1 - # biotype 338 CA "Lysine (NH2)" -1 - # biotype 339 C "Lysine (NH2)" -1 - # biotype 340 HN "Lysine (NH2)" -1 - # biotype 341 O "Lysine (NH2)" -1 - # biotype 342 HA "Lysine (NH2)" -1 - # biotype 343 CB "Lysine (NH2)" -1 - # biotype 344 HB "Lysine (NH2)" -1 - # biotype 345 CG "Lysine (NH2)" -1 - # biotype 346 HG "Lysine (NH2)" -1 - # biotype 347 CD "Lysine (NH2)" -1 - # biotype 348 HD "Lysine (NH2)" -1 - # biotype 349 CE "Lysine (NH2)" -1 - # biotype 350 HE "Lysine (NH2)" -1 - # biotype 351 NZ "Lysine (NH2)" -1 - # biotype 352 HZ "Lysine (NH2)" -1 - # biotype 353 N "Arginine" 180 - # biotype 354 CA "Arginine" 166 - # biotype 355 C "Arginine" 177 - # biotype 356 HN "Arginine" 183 - # biotype 357 O "Arginine" 178 - # biotype 358 HA "Arginine" 85 - # biotype 359 CB "Arginine" 81 - # biotype 360 HB "Arginine" 85 - # biotype 361 CG "Arginine" 251 - # biotype 362 HG "Arginine" 85 - # biotype 363 CD "Arginine" 250 - # biotype 364 HD "Arginine" 85 - # biotype 365 NE "Arginine" 246 - # biotype 366 HE "Arginine" 247 - # biotype 367 CZ "Arginine" 245 - # biotype 368 NH "Arginine" 243 - # biotype 369 HH "Arginine" 244 - # biotype 370 N "Ornithine" 180 - # biotype 371 CA "Ornithine" 166 - # biotype 372 C "Ornithine" 177 - # biotype 373 HN "Ornithine" 183 - # biotype 374 O "Ornithine" 178 - # biotype 375 HA "Ornithine" 85 - # biotype 376 CB "Ornithine" 81 - # biotype 377 HB "Ornithine" 85 - # biotype 378 CG "Ornithine" 81 - # biotype 379 HG "Ornithine" 85 - # biotype 380 CD "Ornithine" 235 - # biotype 381 HD "Ornithine" 85 - # biotype 382 NE "Ornithine" 230 - # biotype 383 HE "Ornithine" 233 - # biotype 384 N "MethylAlanine (AIB)" 180 - # biotype 385 CA "MethylAlanine (AIB)" 167 - # biotype 386 C "MethylAlanine (AIB)" 177 - # biotype 387 HN "MethylAlanine (AIB)" 183 - # biotype 388 O "MethylAlanine (AIB)" 178 - # biotype 389 CB "MethylAlanine (AIB)" 80 - # biotype 390 HB "MethylAlanine (AIB)" 85 - # biotype 391 N "Pyroglutamic Acid" 180 - # biotype 392 CA "Pyroglutamic Acid" 166 - # biotype 393 C "Pyroglutamic Acid" 177 - # biotype 394 HN "Pyroglutamic Acid" 183 - # biotype 395 O "Pyroglutamic Acid" 178 - # biotype 396 HA "Pyroglutamic Acid" 85 - # biotype 397 CB "Pyroglutamic Acid" 81 - # biotype 398 HB "Pyroglutamic Acid" 85 - # biotype 399 CG "Pyroglutamic Acid" 216 - # biotype 400 HG "Pyroglutamic Acid" 85 - # biotype 401 CD "Pyroglutamic Acid" 177 - # biotype 402 OE "Pyroglutamic Acid" 178 - # biotype 403 N "N-Terminal GLY" 230 - # biotype 404 CA "N-Terminal GLY" 235 - # biotype 405 C "N-Terminal GLY" 177 - # biotype 406 HN "N-Terminal GLY" 233 - # biotype 407 O "N-Terminal GLY" 178 - # biotype 408 HA "N-Terminal GLY" 85 - # biotype 409 N "N-Terminal ALA" 230 - # biotype 410 CA "N-Terminal ALA" 236 - # biotype 411 C "N-Terminal ALA" 177 - # biotype 412 HN "N-Terminal ALA" 233 - # biotype 413 O "N-Terminal ALA" 178 - # biotype 414 HA "N-Terminal ALA" 85 - # biotype 415 N "N-Terminal VAL" 230 - # biotype 416 CA "N-Terminal VAL" 236 - # biotype 417 C "N-Terminal VAL" 177 - # biotype 418 HN "N-Terminal VAL" 233 - # biotype 419 O "N-Terminal VAL" 178 - # biotype 420 HA "N-Terminal VAL" 85 - # biotype 421 N "N-Terminal LEU" 230 - # biotype 422 CA "N-Terminal LEU" 236 - # biotype 423 C "N-Terminal LEU" 177 - # biotype 424 HN "N-Terminal LEU" 233 - # biotype 425 O "N-Terminal LEU" 178 - # biotype 426 HA "N-Terminal LEU" 85 - # biotype 427 N "N-Terminal ILE" 230 - # biotype 428 CA "N-Terminal ILE" 236 - # biotype 429 C "N-Terminal ILE" 177 - # biotype 430 HN "N-Terminal ILE" 233 - # biotype 431 O "N-Terminal ILE" 178 - # biotype 432 HA "N-Terminal ILE" 85 - # biotype 433 N "N-Terminal SER" 230 - # biotype 434 CA "N-Terminal SER" 236 - # biotype 435 C "N-Terminal SER" 177 - # biotype 436 HN "N-Terminal SER" 233 - # biotype 437 O "N-Terminal SER" 178 - # biotype 438 HA "N-Terminal SER" 85 - # biotype 439 N "N-Terminal THR" 230 - # biotype 440 CA "N-Terminal THR" 236 - # biotype 441 C "N-Terminal THR" 177 - # biotype 442 HN "N-Terminal THR" 233 - # biotype 443 O "N-Terminal THR" 178 - # biotype 444 HA "N-Terminal THR" 85 - # biotype 445 N "N-Terminal CYS (SH)" 230 - # biotype 446 CA "N-Terminal CYS (SH)" 236 - # biotype 447 C "N-Terminal CYS (SH)" 177 - # biotype 448 HN "N-Terminal CYS (SH)" 233 - # biotype 449 O "N-Terminal CYS (SH)" 178 - # biotype 450 HA "N-Terminal CYS (SH)" 85 - # biotype 451 N "N-Terminal CYX (SS)" 230 - # biotype 452 CA "N-Terminal CYX (SS)" 236 - # biotype 453 C "N-Terminal CYX (SS)" 177 - # biotype 454 HN "N-Terminal CYX (SS)" 233 - # biotype 455 O "N-Terminal CYX (SS)" 178 - # biotype 456 HA "N-Terminal CYX (SS)" 85 - # biotype 457 N "N-Terminal CYD (S-)" -1 - # biotype 458 CA "N-Terminal CYD (S-)" -1 - # biotype 459 C "N-Terminal CYD (S-)" -1 - # biotype 460 HN "N-Terminal CYD (S-)" -1 - # biotype 461 O "N-Terminal CYD (S-)" -1 - # biotype 462 HA "N-Terminal CYD (S-)" -1 - # biotype 463 N "N-Terminal PRO" 252 - # biotype 464 CA "N-Terminal PRO" 238 - # biotype 465 C "N-Terminal PRO" 177 - # biotype 466 HN "N-Terminal PRO" 253 - # biotype 467 O "N-Terminal PRO" 178 - # biotype 468 HA "N-Terminal PRO" 85 - # biotype 469 CD "N-Terminal PRO" 239 - # biotype 470 HD "N-Terminal PRO" 85 - # biotype 471 N "N-Terminal PHE" 230 - # biotype 472 CA "N-Terminal PHE" 236 - # biotype 473 C "N-Terminal PHE" 177 - # biotype 474 HN "N-Terminal PHE" 233 - # biotype 475 O "N-Terminal PHE" 178 - # biotype 476 HA "N-Terminal PHE" 85 - # biotype 477 N "N-Terminal TYR" 230 - # biotype 478 CA "N-Terminal TYR" 236 - # biotype 479 C "N-Terminal TYR" 177 - # biotype 480 HN "N-Terminal TYR" 233 - # biotype 481 O "N-Terminal TYR" 178 - # biotype 482 HA "N-Terminal TYR" 85 - # biotype 483 N "N-Terminal TYD (O-)" -1 - # biotype 484 CA "N-Terminal TYD (O-)" -1 - # biotype 485 C "N-Terminal TYD (O-)" -1 - # biotype 486 HN "N-Terminal TYD (O-)" -1 - # biotype 487 O "N-Terminal TYD (O-)" -1 - # biotype 488 HA "N-Terminal TYD (O-)" -1 - # biotype 489 N "N-Terminal TRP" 230 - # biotype 490 CA "N-Terminal TRP" 236 - # biotype 491 C "N-Terminal TRP" 177 - # biotype 492 HN "N-Terminal TRP" 233 - # biotype 493 O "N-Terminal TRP" 178 - # biotype 494 HA "N-Terminal TRP" 85 - # biotype 495 N "N-Terminal HIS (+)" 230 - # biotype 496 CA "N-Terminal HIS (+)" 236 - # biotype 497 C "N-Terminal HIS (+)" 177 - # biotype 498 HN "N-Terminal HIS (+)" 233 - # biotype 499 O "N-Terminal HIS (+)" 178 - # biotype 500 HA "N-Terminal HIS (+)" 85 - # biotype 501 N "N-Terminal HIS (HD)" 230 - # biotype 502 CA "N-Terminal HIS (HD)" 236 - # biotype 503 C "N-Terminal HIS (HD)" 177 - # biotype 504 HN "N-Terminal HIS (HD)" 233 - # biotype 505 O "N-Terminal HIS (HD)" 178 - # biotype 506 HA "N-Terminal HIS (HD)" 85 - # biotype 507 N "N-Terminal HIS (HE)" 230 - # biotype 508 CA "N-Terminal HIS (HE)" 236 - # biotype 509 C "N-Terminal HIS (HE)" 177 - # biotype 510 HN "N-Terminal HIS (HE)" 233 - # biotype 511 O "N-Terminal HIS (HE)" 178 - # biotype 512 HA "N-Terminal HIS (HE)" 85 - # biotype 513 N "N-Terminal ASP" 230 - # biotype 514 CA "N-Terminal ASP" 236 - # biotype 515 C "N-Terminal ASP" 177 - # biotype 516 HN "N-Terminal ASP" 233 - # biotype 517 O "N-Terminal ASP" 178 - # biotype 518 HA "N-Terminal ASP" 85 - # biotype 519 N "N-Terminal ASH (COOH)" -1 - # biotype 520 CA "N-Terminal ASH (COOH)" -1 - # biotype 521 C "N-Terminal ASH (COOH)" -1 - # biotype 522 HN "N-Terminal ASH (COOH)" -1 - # biotype 523 O "N-Terminal ASH (COOH)" -1 - # biotype 524 HA "N-Terminal ASH (COOH)" -1 - # biotype 525 N "N-Terminal ASN" 230 - # biotype 526 CA "N-Terminal ASN" 236 - # biotype 527 C "N-Terminal ASN" 177 - # biotype 528 HN "N-Terminal ASN" 233 - # biotype 529 O "N-Terminal ASN" 178 - # biotype 530 HA "N-Terminal ASN" 85 - # biotype 531 N "N-Terminal GLU" 230 - # biotype 532 CA "N-Terminal GLU" 236 - # biotype 533 C "N-Terminal GLU" 177 - # biotype 534 HN "N-Terminal GLU" 233 - # biotype 535 O "N-Terminal GLU" 178 - # biotype 536 HA "N-Terminal GLU" 85 - # biotype 537 N "N-Terminal GLH (COOH)" -1 - # biotype 538 CA "N-Terminal GLH (COOH)" -1 - # biotype 539 C "N-Terminal GLH (COOH)" -1 - # biotype 540 HN "N-Terminal GLH (COOH)" -1 - # biotype 541 O "N-Terminal GLH (COOH)" -1 - # biotype 542 HA "N-Terminal GLH (COOH)" -1 - # biotype 543 N "N-Terminal GLN" 230 - # biotype 544 CA "N-Terminal GLN" 236 - # biotype 545 C "N-Terminal GLN" 177 - # biotype 546 HN "N-Terminal GLN" 233 - # biotype 547 O "N-Terminal GLN" 178 - # biotype 548 HA "N-Terminal GLN" 85 - # biotype 549 N "N-Terminal MET" 230 - # biotype 550 CA "N-Terminal MET" 236 - # biotype 551 C "N-Terminal MET" 177 - # biotype 552 HN "N-Terminal MET" 233 - # biotype 553 O "N-Terminal MET" 178 - # biotype 554 HA "N-Terminal MET" 85 - # biotype 555 N "N-Terminal LYS" 230 - # biotype 556 CA "N-Terminal LYS" 236 - # biotype 557 C "N-Terminal LYS" 177 - # biotype 558 HN "N-Terminal LYS" 233 - # biotype 559 O "N-Terminal LYS" 178 - # biotype 560 HA "N-Terminal LYS" 85 - # biotype 561 N "N-Terminal LYD (NH2)" -1 - # biotype 562 CA "N-Terminal LYD (NH2)" -1 - # biotype 563 C "N-Terminal LYD (NH2)" -1 - # biotype 564 HN "N-Terminal LYD (NH2)" -1 - # biotype 565 O "N-Terminal LYD (NH2)" -1 - # biotype 566 HA "N-Terminal LYD (NH2)" -1 - # biotype 567 N "N-Terminal ARG" 230 - # biotype 568 CA "N-Terminal ARG" 236 - # biotype 569 C "N-Terminal ARG" 177 - # biotype 570 HN "N-Terminal ARG" 233 - # biotype 571 O "N-Terminal ARG" 178 - # biotype 572 HA "N-Terminal ARG" 85 - # biotype 573 N "N-Terminal ORN" 230 - # biotype 574 CA "N-Terminal ORN" 236 - # biotype 575 C "N-Terminal ORN" 177 - # biotype 576 HN "N-Terminal ORN" 233 - # biotype 577 O "N-Terminal ORN" 178 - # biotype 578 HA "N-Terminal ORN" 85 - # biotype 579 N "N-Terminal AIB" 230 - # biotype 580 CA "N-Terminal AIB" 237 - # biotype 581 C "N-Terminal AIB" 177 - # biotype 582 HN "N-Terminal AIB" 233 - # biotype 583 O "N-Terminal AIB" 178 - # biotype 584 N "C-Terminal GLY" 180 - # biotype 585 CA "C-Terminal GLY" 226 - # biotype 586 C "C-Terminal GLY" 213 - # biotype 587 HN "C-Terminal GLY" 183 - # biotype 588 OXT "C-Terminal GLY" 214 - # biotype 589 HA "C-Terminal GLY" 85 - # biotype 590 N "C-Terminal ALA" 180 - # biotype 591 CA "C-Terminal ALA" 225 - # biotype 592 C "C-Terminal ALA" 213 - # biotype 593 HN "C-Terminal ALA" 183 - # biotype 594 OXT "C-Terminal ALA" 214 - # biotype 595 HA "C-Terminal ALA" 85 - # biotype 596 N "C-Terminal VAL" 180 - # biotype 597 CA "C-Terminal VAL" 225 - # biotype 598 C "C-Terminal VAL" 213 - # biotype 599 HN "C-Terminal VAL" 183 - # biotype 600 OXT "C-Terminal VAL" 214 - # biotype 601 HA "C-Terminal VAL" 85 - # biotype 602 N "C-Terminal LEU" 180 - # biotype 603 CA "C-Terminal LEU" 225 - # biotype 604 C "C-Terminal LEU" 213 - # biotype 605 HN "C-Terminal LEU" 183 - # biotype 606 OXT "C-Terminal LEU" 214 - # biotype 607 HA "C-Terminal LEU" 85 - # biotype 608 N "C-Terminal ILE" 180 - # biotype 609 CA "C-Terminal ILE" 225 - # biotype 610 C "C-Terminal ILE" 213 - # biotype 611 HN "C-Terminal ILE" 183 - # biotype 612 OXT "C-Terminal ILE" 214 - # biotype 613 HA "C-Terminal ILE" 85 - # biotype 614 N "C-Terminal SER" 180 - # biotype 615 CA "C-Terminal SER" 225 - # biotype 616 C "C-Terminal SER" 213 - # biotype 617 HN "C-Terminal SER" 183 - # biotype 618 OXT "C-Terminal SER" 214 - # biotype 619 HA "C-Terminal SER" 85 - # biotype 620 N "C-Terminal THR" 180 - # biotype 621 CA "C-Terminal THR" 225 - # biotype 622 C "C-Terminal THR" 213 - # biotype 623 HN "C-Terminal THR" 183 - # biotype 624 OXT "C-Terminal THR" 214 - # biotype 625 HA "C-Terminal THR" 85 - # biotype 626 N "C-Terminal CYS (SH)" 180 - # biotype 627 CA "C-Terminal CYS (SH)" 225 - # biotype 628 C "C-Terminal CYS (SH)" 213 - # biotype 629 HN "C-Terminal CYS (SH)" 183 - # biotype 630 OXT "C-Terminal CYS (SH)" 214 - # biotype 631 HA "C-Terminal CYS (SH)" 85 - # biotype 632 N "C-Terminal CYX (SS)" 180 - # biotype 633 CA "C-Terminal CYX (SS)" 225 - # biotype 634 C "C-Terminal CYX (SS)" 213 - # biotype 635 HN "C-Terminal CYX (SS)" 183 - # biotype 636 OXT "C-Terminal CYX (SS)" 214 - # biotype 637 HA "C-Terminal CYX (SS)" 85 - # biotype 638 N "C-Terminal CYD (S-)" -1 - # biotype 639 CA "C-Terminal CYD (S-)" -1 - # biotype 640 C "C-Terminal CYD (S-)" -1 - # biotype 641 HN "C-Terminal CYD (S-)" -1 - # biotype 642 OXT "C-Terminal CYD (S-)" -1 - # biotype 643 HA "C-Terminal CYD (S-)" -1 - # biotype 644 N "C-Terminal PRO" 181 - # biotype 645 CA "C-Terminal PRO" 228 - # biotype 646 C "C-Terminal PRO" 213 - # biotype 647 OXT "C-Terminal PRO" 214 - # biotype 648 HA "C-Terminal PRO" 85 - # biotype 649 N "C-Terminal PHE" 180 - # biotype 650 CA "C-Terminal PHE" 225 - # biotype 651 C "C-Terminal PHE" 213 - # biotype 652 HN "C-Terminal PHE" 183 - # biotype 653 OXT "C-Terminal PHE" 214 - # biotype 654 HA "C-Terminal PHE" 85 - # biotype 655 N "C-Terminal TYR" 180 - # biotype 656 CA "C-Terminal TYR" 225 - # biotype 657 C "C-Terminal TYR" 213 - # biotype 658 HN "C-Terminal TYR" 183 - # biotype 659 OXT "C-Terminal TYR" 214 - # biotype 660 HA "C-Terminal TYR" 85 - # biotype 661 N "C-Terminal TYD (O-)" -1 - # biotype 662 CA "C-Terminal TYD (O-)" -1 - # biotype 663 C "C-Terminal TYD (O-)" -1 - # biotype 664 HN "C-Terminal TYD (O-)" -1 - # biotype 665 OXT "C-Terminal TYD (O-)" -1 - # biotype 666 HA "C-Terminal TYD (O-)" -1 - # biotype 667 N "C-Terminal TRP" 180 - # biotype 668 CA "C-Terminal TRP" 225 - # biotype 669 C "C-Terminal TRP" 213 - # biotype 670 HN "C-Terminal TRP" 183 - # biotype 671 OXT "C-Terminal TRP" 214 - # biotype 672 HA "C-Terminal TRP" 85 - # biotype 673 N "C-Terminal HIS (+)" 180 - # biotype 674 CA "C-Terminal HIS (+)" 225 - # biotype 675 C "C-Terminal HIS (+)" 213 - # biotype 676 HN "C-Terminal HIS (+)" 183 - # biotype 677 OXT "C-Terminal HIS (+)" 214 - # biotype 678 HA "C-Terminal HIS (+)" 85 - # biotype 679 N "C-Terminal HIS (HD)" 180 - # biotype 680 CA "C-Terminal HIS (HD)" 225 - # biotype 681 C "C-Terminal HIS (HD)" 213 - # biotype 682 HN "C-Terminal HIS (HD)" 183 - # biotype 683 OXT "C-Terminal HIS (HD)" 214 - # biotype 684 HA "C-Terminal HIS (HD)" 85 - # biotype 685 N "C-Terminal HIS (HE)" 180 - # biotype 686 CA "C-Terminal HIS (HE)" 225 - # biotype 687 C "C-Terminal HIS (HE)" 213 - # biotype 688 HN "C-Terminal HIS (HE)" 183 - # biotype 689 OXT "C-Terminal HIS (HE)" 214 - # biotype 690 HA "C-Terminal HIS (HE)" 85 - # biotype 691 N "C-Terminal ASP" 180 - # biotype 692 CA "C-Terminal ASP" 225 - # biotype 693 C "C-Terminal ASP" 213 - # biotype 694 HN "C-Terminal ASP" 183 - # biotype 695 OXT "C-Terminal ASP" 214 - # biotype 696 HA "C-Terminal ASP" 85 - # biotype 697 N "C-Terminal ASH (COOH)" -1 - # biotype 698 CA "C-Terminal ASH (COOH)" -1 - # biotype 699 C "C-Terminal ASH (COOH)" -1 - # biotype 700 HN "C-Terminal ASH (COOH)" -1 - # biotype 701 OXT "C-Terminal ASH (COOH)" -1 - # biotype 702 HA "C-Terminal ASH (COOH)" -1 - # biotype 703 N "C-Terminal ASN" 180 - # biotype 704 CA "C-Terminal ASN" 225 - # biotype 705 C "C-Terminal ASN" 213 - # biotype 706 HN "C-Terminal ASN" 183 - # biotype 707 OXT "C-Terminal ASN" 214 - # biotype 708 HA "C-Terminal ASN" 85 - # biotype 709 N "C-Terminal GLU" 180 - # biotype 710 CA "C-Terminal GLU" 225 - # biotype 711 C "C-Terminal GLU" 213 - # biotype 712 HN "C-Terminal GLU" 183 - # biotype 713 OXT "C-Terminal GLU" 214 - # biotype 714 HA "C-Terminal GLU" 85 - # biotype 715 N "C-Terminal GLH (COOH)" -1 - # biotype 716 CA "C-Terminal GLH (COOH)" -1 - # biotype 717 C "C-Terminal GLH (COOH)" -1 - # biotype 718 HN "C-Terminal GLH (COOH)" -1 - # biotype 719 OXT "C-Terminal GLH (COOH)" -1 - # biotype 720 HA "C-Terminal GLH (COOH)" -1 - # biotype 721 N "C-Terminal GLN" 180 - # biotype 722 CA "C-Terminal GLN" 225 - # biotype 723 C "C-Terminal GLN" 213 - # biotype 724 HN "C-Terminal GLN" 183 - # biotype 725 OXT "C-Terminal GLN" 214 - # biotype 726 HA "C-Terminal GLN" 85 - # biotype 727 N "C-Terminal MET" 180 - # biotype 728 CA "C-Terminal MET" 225 - # biotype 729 C "C-Terminal MET" 213 - # biotype 730 HN "C-Terminal MET" 183 - # biotype 731 OXT "C-Terminal MET" 214 - # biotype 732 HA "C-Terminal MET" 85 - # biotype 733 N "C-Terminal LYS" 180 - # biotype 734 CA "C-Terminal LYS" 225 - # biotype 735 C "C-Terminal LYS" 213 - # biotype 736 HN "C-Terminal LYS" 183 - # biotype 737 OXT "C-Terminal LYS" 214 - # biotype 738 HA "C-Terminal LYS" 85 - # biotype 739 N "C-Terminal LYD (NH2)" -1 - # biotype 740 CA "C-Terminal LYD (NH2)" -1 - # biotype 741 C "C-Terminal LYD (NH2)" -1 - # biotype 742 HN "C-Terminal LYD (NH2)" -1 - # biotype 743 OXT "C-Terminal LYD (NH2)" -1 - # biotype 744 HA "C-Terminal LYD (NH2)" -1 - # biotype 745 N "C-Terminal ARG" 180 - # biotype 746 CA "C-Terminal ARG" 225 - # biotype 747 C "C-Terminal ARG" 213 - # biotype 748 HN "C-Terminal ARG" 183 - # biotype 749 OXT "C-Terminal ARG" 214 - # biotype 750 HA "C-Terminal ARG" 85 - # biotype 751 N "C-Terminal ORN" 180 - # biotype 752 CA "C-Terminal ORN" 225 - # biotype 753 C "C-Terminal ORN" 213 - # biotype 754 HN "C-Terminal ORN" 183 - # biotype 755 OXT "C-Terminal ORN" 214 - # biotype 756 HA "C-Terminal ORN" 85 - # biotype 757 N "C-Terminal AIB" 180 - # biotype 758 CA "C-Terminal AIB" 227 - # biotype 759 C "C-Terminal AIB" 213 - # biotype 760 HN "C-Terminal AIB" 183 - # biotype 761 OXT "C-Terminal AIB" 214 - # biotype 762 N "Deprotonated N-Terminus" -1 - # biotype 763 H "Deprotonated N-Terminus" -1 - # biotype 764 C "Formyl N-Terminus" 177 - # biotype 765 H "Formyl N-Terminus" 221 - # biotype 766 O "Formyl N-Terminus" 178 - # biotype 767 CH3 "Acetyl N-Terminus" 80 - # biotype 768 H "Acetyl N-Terminus" 85 - # biotype 769 C "Acetyl N-Terminus" 177 - # biotype 770 O "Acetyl N-Terminus" 178 - # biotype 771 C "Protonated C-Terminus" -1 - # biotype 772 O "Protonated C-Terminus" -1 - # biotype 773 OH "Protonated C-Terminus" -1 - # biotype 774 HO "Protonated C-Terminus" -1 - # biotype 775 N "Amide C-Terminus" 179 - # biotype 776 HN "Amide C-Terminus" 182 - # biotype 777 N "N-MeAmide C-Terminus" 180 - # biotype 778 HN "N-MeAmide C-Terminus" 183 - # biotype 779 CH3 "N-MeAmide C-Terminus" 184 - # biotype 780 H "N-MeAmide C-Terminus" 85 - # biotype 2001 O "Water" 63 - # biotype 2002 H "Water" 64 - # biotype 2003 NA "Sodium Ion" -1 - # biotype 2004 K "Potassium Ion" -1 - # biotype 2005 MG "Magnesium Ion" -1 - # biotype 2006 CA "Calcium Ion" -1 - # biotype 2007 CL "Chloride Ion" -1 - # ---------- (end of comment) ---------- - - - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style harmonic - pair_style lj/cut/coul/long 10.0 10.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - - # Note: We use "hybrid" styles in case the user later wishes to - # combine the molecules built using this force-field with other - # molecules that use other styles. (This is not necessarily - # a good idea, but LAMMPS and moltemplate both allow it.) - # For more information: - # http://lammps.sandia.gov/doc/pair_hybrid.html - # http://lammps.sandia.gov/doc/bond_hybrid.html - # http://lammps.sandia.gov/doc/angle_hybrid.html - # http://lammps.sandia.gov/doc/dihedral_hybrid.html - # http://lammps.sandia.gov/doc/improper_hybrid.html - - -} # OPLSAA - diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt deleted file mode 100644 index 5874b5926b..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt +++ /dev/null @@ -1,7 +0,0 @@ - -OPLSAA force-field conversion tools provided by -Jason Lambert and Andrew Jewett. - -LOPLSAA force-field conversion provided by Sebastian Echeverri. - - diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt deleted file mode 100644 index 2412c4aa7d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -The "oplsaa.lt" file contains force field parameters which we found in the -"oplsaa.prm" file which is distributed with TINKER. -Jay Ponder, (the author of TINKER) preferred that we do not distribute -that file with moltemplate. However you can download that file here: - -https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - -This directory does contain other files ("loplsaa.prm") containing additional -force field parameters that modify the original OPLSAA force field. - diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm deleted file mode 100644 index bf89d9a341..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm +++ /dev/null @@ -1,153 +0,0 @@ - ############################################################################ - ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## - ## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 - ## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## - ## CREDIT: Sebastian Echeverri (file format conversion) ## - ############################################################################ - ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ## - ############################################################################ - -atom 80L 13L CT "Alkane CH3- (LOPLS CT_CH3)" 6 12.011 4 -atom 81L 13L CT "Alkane -CH2- (LOPLS CT_CH2)" 6 12.011 4 -atom 81LL 13LL CT "Alkane -CH2- (LOPLS ALT)" 6 12.011 4 -atom 85LCH3 46 HC "Alkane H-C CH3 (LOPLS HC_CH3)" 1 1.008 1 -atom 85LCH2 46 HC "Alkane H-C CH2 (LOPLS HC_CH2)" 1 1.008 1 -atom 87L 47L CM "Alkene RH-C= (LOPLS CM_CH)" 6 12.011 3 -atom 89L 46 HC "Alkene H-C= (LOPLS HC_CH)" 1 1.008 1 -atom 86L 47L CM "Alkene R2-C= (LOPLS)" 6 12.011 3 -atom 88L 47L CM "Alkene H2-C= (LOPLS)" 6 12.011 3 -atom 96L 5L OH "Alcohol -OH (LOPLS)" 8 15.999 2 -atom 97L 7L HO "Alcohol -OH (LOPLS)" 1 1.008 1 -atom 111L 5L OH "Diol -OH (LOPLS)" 8 15.999 2 -atom 112L 7L HO "Diol -OH (LOPLS)" 1 1.008 1 -atom 113L 5L OH "Triol -OH (LOPLS)" 8 15.999 2 -atom 114L 7L HO "Triol -OH (LOPLS)" 1 1.008 1 -atom 118L 46L HC "Diol & Triol H-COH (LOPLS)" 1 1.008 1 -atom 169L 47L CM "Chloroalkene Cl-CH= (LOPLS)" 6 12.011 3 -atom 266L 47L CM "Uracil & Thymine C5 (LOPLS)" 6 12.011 3 -atom 267L 47L CM "Uracil & Thymine C6 (LOPLS)" 6 12.011 3 -atom 280L 47L CM "Cytosine C5 (LOPLS)" 6 12.011 3 -atom 281L 47L CM "Cytosine C6 (LOPLS)" 6 12.011 3 -atom 324L 47L CM "CytosineH+ C5 (LOPLS)" 6 12.011 3 -atom 325L 47L CM "CytosineH+ C6 (LOPLS)" 6 12.011 3 -atom 340L 47L CM "Trifluorothymine CF3- (LOPLS)" 6 12.011 4 -atom 342L 47L CM "Chloroalkene Cl2-C= (LOPLS)" 6 12.011 3 -atom 406L 3L C_2 "Ester -COOR (LOPLS)" 6 12.011 3 -atom 407L 4L O_2 "Ester C=O (LOPLS)" 8 15.999 1 -atom 408L 20L OS "Ester CO-O-R (LOPLS)" 8 15.999 2 -atom 458L 47L CM "Vinyl Ether =CH-OR (LOPLS)" 6 12.011 3 -atom 459L 47L CM "Vinyl Ether =CR-OR (LOPLS)" 6 12.011 3 -atom 649L 47L CM "Cl..CH3..Cl- Sn2 TS (LOPLS)" 6 12.011 5 -atom 718L 46L HC "Propylene Carbonate CH2 (LOPLS)" 1 1.008 1 -atom 718LL 46L HC "Propylene Carbonate CH2 (LOPLS ALT)" 1 1.008 1 -atom 900L 47L CM "Allene/Ketene H2C=C=X (LOPLS)" 6 12.011 3 -atom 901L 47L CM "Allene/Ketene HRC=C=X (LOPLS)" 6 12.011 3 -atom 902L 47L CM "Allene/Ketene R2C=C=X (LOPLS)" 6 12.011 3 - -###################### - -vdw 80L 3.5000 0.0660 -vdw 81L 3.5000 0.0660 -vdw 81LL 0.3500 0.0660 -vdw 85LCH3 2.5000 0.0300 -vdw 85LCH2 2.5000 0.026290630975 -vdw 87L 3.5500 0.0760 -vdw 89L 2.4200 0.0300 -vdw 86L 3.5500 0.0760 -vdw 88L 3.5500 0.0760 -vdw 96L 0.3120 0.1700 -vdw 97L 0.0000 0.0000 -vdw 111L 0.3070 0.1700 -vdw 112L 0.0000 0.0000 -vdw 113L 0.3070 0.1700 -vdw 114L 0.0000 0.0000 -vdw 118L 0.2500 0.0300 -vdw 169L 3.5500 0.0760 -vdw 266L 3.5000 0.0800 -vdw 267L 3.5000 0.0800 -vdw 280L 3.5000 0.0800 -vdw 281L 3.5000 0.0800 -vdw 324L 3.5000 0.0800 -vdw 325L 3.5000 0.0800 -vdw 340L 3.5000 0.0800 -vdw 342L 3.5500 0.0760 -vdw 406L 0.31875 0.1050 -vdw 407L 0.3108 0.1680 -vdw 408L 0.2550 0.1700 -vdw 458L 3.5500 0.0760 -vdw 459L 3.5500 0.0760 -vdw 649L 3.5500 0.0760 -vdw 718L 0.2420 0.1500 -vdw 718LL 0.2420 0.1500 -vdw 900L 3.3000 0.0860 -vdw 901L 3.3000 0.0860 -vdw 902L 3.3000 0.0860 - -###################### - - -# New torsion angle parameters -# Taken from table 2 of -# Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 -torsion 13L 13L 13L 13L 0.6446926386 0 1 -0.2143420172 180 2 0.1782194073 0 3 0 180 4 # offset V0=-0.0731209369 -torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0 0 3 0 180 4 # offset V0=0.0 -torsion 47L 47L 13L 13L -0.8050121893 0 1 0.3218905354 180 2 -0.1032768881 0 3 0 180 4 # offset V0=-0.3574832696 -torsion 13L 13L 13L 47L 0.4821902486 0 1 0.1343683078 180 2 0.1777461759 0 3 0 180 4 # offset V0=0.4405726577 - -###################### -torsion 46L 13LL 5L 7L 0.00962596 0 1 -0.0145554 180 2 0.381091 0 3 0 180 4 # offset V0=0.00133126 -torsion 46L 13LL 13LL 5L 0.0143774 0 1 0.033021 180 2 0.26687 0 3 0 180 4 # offset V0=-0.0291993 -torsion 13LL 13LL 5L 7L -0.675785 0 1 -0.0160421 180 2 0.373199 0 3 0 180 4 # offset V0=-0.0225884 -torsion 13LL 13LL 13LL 5L 1.31261 0 1 -0.266307 180 2 0.637867 0 3 0 180 4 # offset V0=0.00224187 -torsion 5L 13LL 13LL 5L 2.69106 0 1 -0.849706 180 2 0.725731 0 3 0 180 4 # offset V0=-0.3326 -torsion 13LL 3L 20L 13LL 3.11923 0 1 5.73771 180 2 0.0 0 3 0 180 4 # offset V0=0.493475 -torsion 13LL 20L 3L 4L 0.0 0 1 5.73772 180 2 0.0 0 3 0 180 4 # offset V0=-0.28142 -torsion 46L 13LL 3L 20L -0.00742471 0 1 0.00217734 180 2 0.111803 0 3 0 180 4 # offset V0=-0.012512 -torsion 3L 20L 13LL 13LL -1.7354 0 1 -1.24844 180 2 0.623897 0 3 0 180 4 # offset V0=0.11706 -torsion 46L 13LL 13LL 20L 0.0113337 0 1 0.0236209 180 2 0.429747 0 3 0 180 4 # offset V0=-0.0255306 -torsion 13LL 13LL 3L 20L 0.884988 0 1 -0.626905 180 2 -0.493344 0 3 0 180 4 # offset V0=-0.0195172 -torsion 13LL 13LL 3L 4L -0.276019 0 1 1.23685 180 2 -0.670745 0 3 0 180 4 # offset V0=-0.0322467 -torsion 3L 13LL 13LL 46L -0.0021152 0 1 0.0173542 180 2 -0.295208 0 3 0 180 4 # offset V0=-0.0433963 -torsion 3L 13LL 13LL 13LL -2.30738 0 1 -0.627326 180 2 0.621951 0 3 0 180 4 # offset V0=0.0323566 -torsion 13LL 13LL 13LL 20L 2.25871 0 1 -1.02408 180 2 1.0071 0 3 0 180 4 # offset V0=0.0297084 -torsion 20L 13LL 13LL 20L 4.66787 0 1 -2.62698 180 2 1.3248 0 3 0 180 4 # offset V0=-1.48385 -torsion 5L 13LL 13LL 20L 5.03208 0 1 -2.37742 180 2 1.23809 0 3 0 180 4 # offset V0=0.223141 -###################### - -charge 80L -0.222 #"Alkane CH3- (LOPLS)" "CT_CH3" 3.50 0.0660 -charge 81L -0.148 #"Alkane -CH2- (LOPLS)" "CT_CH2" 3.50 0.0660 -charge 81LL 0.19 -charge 85LCH3 0.074 #"Alkane H-C CH3 (LOPLS)" "HC_CH3" 2.50 0.0300 -charge 85LCH2 0.074 #"Alkane H-C CH2 (LOPLS)" "HC_CH2" 2.50 0.0263 -charge 87L -0.160 #"Alkene RH-C= (LOPLS)" "CM_CH" 3.55 0.0760 -charge 89L 0.160 #"Alkene H-C= (LOPLS)" "HC_CH" 2.42 0.0300 -charge 86L 0.0000 -charge 88L -0.2300 -charge 96L -0.683 -charge 97L 0.418 -charge 111L -0.7 -charge 112L 0.435 -charge 113L -0.73 -charge 114L 0.465 -charge 118L 0.06 -charge 169L 0.0050 -charge 266L -0.0700 -charge 267L 0.0800 -charge 280L -0.0600 -charge 281L 0.1000 -charge 324L -0.0600 -charge 325L 0.1000 -charge 340L 0.1800 -charge 342L 0.1200 -charge 406L 0.75 -charge 407L -0.55 -charge 408L -0.45 -charge 458L -0.0300 -charge 459L 0.0850 -charge 649L -0.3440 -charge 718L 0.06 -charge 718LL 0.03 -charge 900L -0.2500 -charge 901L -0.1000 -charge 902L 0.0500 - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk.lt b/tools/moltemplate/moltemplate/force_fields/sdk.lt deleted file mode 100644 index 8207614282..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk.lt +++ /dev/null @@ -1,435 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29 -# -# cd sdk/ -# emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=sdk --units -# mv -f sdk.lt ../ -# -# This file contains force field parameters for lipids and cholesterol from: -# Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 -# MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 -# For details see the "README.txt" file (located in "force_fields/sdk/") -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 -# "emcprm2lt.py" was written by David Stelter. - - -SDK { - - write_once("Data Masses") { - @atom:CM 42.080400 # CM - @atom:CMD2 26.037800 # CMD2 - @atom:CT 43.088300 # CT - @atom:CT2 29.061500 # CT2 - @atom:EST1 58.036600 # EST1 - @atom:EST2 58.036600 # EST2 - @atom:GL 41.072500 # GL - @atom:NC 87.164400 # NC - @atom:NH 44.076100 # NH - @atom:PH 94.971600 # PH - @atom:PHE 94.971600 # PHE - @atom:W 54.045600 # W - @atom:C2T 43.090000 # C2T - @atom:CM2 28.050000 # CM2 - @atom:CM2R 28.050000 # CM2R - @atom:CMDB 39.060000 # CMDB - @atom:CMB 40.060000 # CMB - @atom:CMR 41.070000 # CMR - @atom:CMR5 41.070000 # CMR5 - @atom:CTB 42.080000 # CTB - @atom:CTBA 27.050000 # CTBA - @atom:CTBB 27.050000 # CTBB - @atom:OAB 30.030000 # OAB - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} - replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} - replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} - replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} - replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} - replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} - replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} - replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} - replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} - replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} - replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} - replace{ @atom:W @atom:W_bW_aW_dW_iW} - replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T} - replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2} - replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R} - replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB} - replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB} - replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR} - replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5} - replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB} - replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA} - replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB} - replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W - pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC - pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1 - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2 - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2 - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2 - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2 - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5 - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2 - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 # CM-CM - bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 # CM-CMD2 - bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 # CM-CT - bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 # CM-CT2 - bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 # CM-EST1 - bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 # CM-EST2 - bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 # CM-PHE - bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 # CM-SO4 - bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 # CMD2-CT - bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 # CMD2-CT2 - bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 # CT-CT - bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 # EST1-GL - bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 # EST2-GL - bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 # GL-PHE - bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 # NC-PHE - bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 # NH-PHE - bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 # PHE1-PHE2 - bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 # C2T-CM2 - bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 # CM2-CTB - bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 # CM2R-CTBA - bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 # CM2R-OAB - bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 # CMB-CMDB - bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 # CMB-CMR5 - bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 # CMB-CTBA - bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 # CMB-CTBB - bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 # CMDB-CTBA - bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 # CMDB-OAB - bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 # CMR5-CTBB - bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 # CMR-CTBA - bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 # CMR-CTBB - bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 # CTB-CTBB - bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 # CMR5-CTB - } - - write_once("Data Bonds By Type") { - @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* - @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* - @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* - @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* - @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* - @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* - @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i* - @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i* - @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i* - @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i* - @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i* - @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i* - @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 # CM-CM-CM - angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 # CM-CM-CMD2 - angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 # CM-CM-CT - angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 # CM-CM-CT2 - angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 # CM-CM-EST1 - angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 # CM-CM-EST2 - angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 # CM-CM-PHE - angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 # CM-CMD2-CM - angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 # CM-EST1-GL - angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 # CM-EST2-GL - angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 # CM-PHE-NC - angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 # CT-CM-CT - angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 # CT-CM-CT2 - angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 # CT-CMD2-CT - angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 # CT2-CM-CT2 - angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 # CT2-CMD2-CT2 - angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 # EST1-GL-EST2 - angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 # EST1-GL-PHE - angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 # EST2-GL-PHE - angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 # GL-PHE-NC - angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 # GL-PHE-NH - angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 # C2T-CM2-CTB - angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 # CM2-CTB-CTBB - angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 # CM2R-CTBA-CMB - angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 # CM2R-CTBA-CMDB - angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 # CM2R-CTBA-CMR - angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 # CM2R-OAB-CMDB - angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 # CMB-CMDB-CTBA - angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 # CMB-CMDB-OAB - angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 # CMB-CMR5-CTBB - angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 # CMB-CTBA-CMDB - angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 # CMB-CTBA-CMR - angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 # CMB-CTBB-CMR5 - angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 # CMB-CTBB-CMR - angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 # CMB-CTBB-CTB - angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 # CMDB-CMB-CMR5 - angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 # CMDB-CMB-CTBA - angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 # CMDB-CMB-CTBB - angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 # CMDB-CTBA-CMR - angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 # CMR5-CNB-CTBA - angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 # CMR5-CMB-CTBB - angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 # CMR5-CTBB-CTB - angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 # CMR-CTBB-CMR5 - angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 # CMR-CTBB-CTB - angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 # CTBA-CM2R-OAB - angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 # CTBA-CMB-CTBB - angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 # CTBA-CMDB-OAB - angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 # CTBA-CMR-CTBB - angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 # CMB-CMR5-CTB - angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 # CTBB-CMR5-CTB - angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 # CM2-CTB-CMR5 - angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 # CMR5-CTB-CTBB - } - - write_once("Data Angles By Type") { - @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* - @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* - @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* - @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* - @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid sdk - pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init - -} # SDK - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt deleted file mode 100644 index eb2eed836d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt +++ /dev/null @@ -1,84 +0,0 @@ -The files in this directory are used to create the "sdk.lt" file -(containing SDK force field parameters for moltemplate). -These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. - -Conversion from EMC (.PRM) format to moltemplate (.LT) format was -done using the "emcprm2lt.py" script written by David Stelter. -Here is an example how to use the emcprm2lt.py script: - -emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units - -This will generate a file named "sdk.lt" which (in this example) -only includes the force field parameters for lipids and cholestrol. -Later you can define new molecules in moltemplate using: - -import "sdk.lt" -NewMolecule inherits SDK { - write("Data Atoms") {...atom coordinates and types go here...} - write("Data Bond List") {...list of bonds goes here...} -} - -This is only part of the SDK force field and is to be used for lipids -and cholesterol only. Lipid parameters were taken from: - -Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 -http://dx.doi.org/10.1021/jp9107206 - -Cholesterol parameters were taken from: -MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 -http://dx.doi.org/10.1063/1.4937153 - -You can define lipids with any topology built using the following types: - -Name Structure Charge -NC -CH2CH2-N-(CH3)3 +1 -NH -CH2CH2-NH3 +1 -PH -PO4- -1 -PHE -PO4- (PE lipid) -1 -GL -CH2CH-CH2- -EST1 -CH2CO2- -EST2 -H2CO2- -CMD2 -HC=CH- (cis) -CM -CH2CH2CH2- -CT CH3CH2CH2- -CT2 CH3CH2- -W (H2O)3 - -This coarse-grainng allows for design of a wide variety of lipids. - -The following types are defined specifically for cholesterol: - -Name Structure Location -C2T -CH-(CH3)2 Tail -CM2 -CH2-CH2- Tail -CM2R -CH2-CH2- Ring A -CMDB -CH2-C=CH- Ring A/B -CMB -CH2-CH-CH- Ring B/C -CMR -CH-CH2-CH2- Ring B/C -CMR5 -CH2-CH2-CH- Ring D -CTB -CH2-CH-CH3- Tail -CTBA -C-CH3 Ring A/B -CTBB -C-CH3 Ring C/D -OAB -CH-OH Ring A - -See the provided reference for details on the CG cholesterol topology. -A 5.0-10.0 timestep is used when using cholesterol. - -Several limiations, due to missing parameters: --use of cholesterol with type "NH" is not possible. --use of cholesterol with type "PHE" is not possible. - ----- Credits: ---- - -emcprm2lt.py was written by David Stelter -EMC was written by Pieter J. in 't Veld -SDK was created by Shinoda, DeVane, Klein, J.Phys.Chem.B, Vol. 114, No. 20, 2010 - ----- additional citation request ---- - -Since we borrowed force field parameters from files distributed with EMC, -if you use files generated by "emcprm2lt.py", please also cite the EMC paper: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 - - - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt deleted file mode 100644 index de10509439..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt +++ /dev/null @@ -1,221 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-27 -# -# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=harmonic sdk_lipids.prm --name=SDK_lipidONLY -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 - -SDK { - write_once("Data Masses") { - @atom:CM 42.080400 # CM - @atom:CMD2 26.037800 # CMD2 - @atom:CT 43.088300 # CT - @atom:CT2 29.061500 # CT2 - @atom:EST1 58.036600 # EST1 - @atom:EST2 58.036600 # EST2 - @atom:GL 41.072500 # GL - @atom:NC 87.164400 # NC - @atom:NH 44.076100 # NH - @atom:PH 94.971600 # PH - @atom:PHE 94.971600 # PHE - @atom:W 54.045600 # W - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} - replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} - replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} - replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} - replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} - replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} - replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} - replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} - replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} - replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} - replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} - replace{ @atom:W @atom:W_bW_aW_dW_iW} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W - pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:CM-CM harmonic 3.080000 3.640000 - bond_coeff @bond:CM-CMD2 harmonic 4.000000 3.030000 - bond_coeff @bond:CM-CT harmonic 3.080000 3.650000 - bond_coeff @bond:CM-CT2 harmonic 4.500000 3.130000 - bond_coeff @bond:CM-EST1 harmonic 2.350000 3.550000 - bond_coeff @bond:CM-EST2 harmonic 2.550000 3.610000 - bond_coeff @bond:CM-PHE harmonic 6.000000 3.690000 - bond_coeff @bond:CM-SO4 harmonic 5.500000 3.630000 - bond_coeff @bond:CMD2-CT harmonic 4.000000 3.090000 - bond_coeff @bond:CMD2-CT2 harmonic 30.000000 2.540000 - bond_coeff @bond:CT-CT harmonic 3.477500 3.710000 - bond_coeff @bond:EST1-GL harmonic 15.000000 2.880000 - bond_coeff @bond:EST2-GL harmonic 4.200000 3.480000 - bond_coeff @bond:GL-PHE harmonic 4.450000 3.520000 - bond_coeff @bond:NC-PHE harmonic 2.400000 4.250000 - bond_coeff @bond:NH-PHE harmonic 4.700000 3.600000 - bond_coeff @bond:PHE1-PHE2 harmonic 1.250000 150.000000 - } - - write_once("Data Bonds By Type") { - @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* - @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* - @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* - @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* - @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* - @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:CM-CM-CM harmonic 1.190000 173.000000 - angle_coeff @angle:CM-CM-CMD2 harmonic 1.900000 161.000000 - angle_coeff @angle:CM-CM-CT harmonic 1.190000 175.000000 - angle_coeff @angle:CM-CM-CT2 harmonic 1.600000 172.000000 - angle_coeff @angle:CM-CM-EST1 harmonic 1.000000 178.000000 - angle_coeff @angle:CM-CM-EST2 harmonic 1.000000 178.000000 - angle_coeff @angle:CM-CM-PHE harmonic 1.100000 178.000000 - angle_coeff @angle:CM-CMD2-CM harmonic 6.000000 110.000000 - angle_coeff @angle:CM-EST1-GL harmonic 0.800000 168.000000 - angle_coeff @angle:CM-EST2-GL harmonic 0.800000 172.000000 - angle_coeff @angle:CM-PHE-NC harmonic 3.300000 112.000000 - angle_coeff @angle:CT-CM-CT harmonic 1.093000 175.500000 - angle_coeff @angle:CT-CM-CT2 harmonic 1.600000 172.000000 - angle_coeff @angle:CT-CMD2-CT harmonic 7.700000 116.000000 - angle_coeff @angle:CT2-CM-CT2 harmonic 1.700000 173.000000 - angle_coeff @angle:CT2-CMD2-CT2 harmonic 12.000000 110.000000 - angle_coeff @angle:EST1-GL-EST2 harmonic 1.000000 95.000000 - angle_coeff @angle:EST1-GL-PHE harmonic 1.400000 124.000000 - angle_coeff @angle:EST2-GL-PHE harmonic 2.000000 138.000000 - angle_coeff @angle:GL-PHE-NC harmonic 3.100000 112.000000 - angle_coeff @angle:GL-PHE-NH harmonic 4.000000 102.000000 - } - - write_once("Data Angles By Type") { - @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* - @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* - @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init -} # SDK diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm deleted file mode 100644 index 8bf9cf5caa..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm +++ /dev/null @@ -1,233 +0,0 @@ -# -# SDK interaction parameters using sdk.92172.tmp -# converted on Feb 28, 2017 by David Stelter -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME SDK -FFTYPE COARSE -VERSION 1.0 -CREATED Feb 2017 -LENGTH ANGSTROM -ENERGY KCAL/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 9 -CUTOFF 12 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Literature references - -ITEM REFERENCES - -# year volume page journal - -2015 143 243144 J. Phys. Chem. B - -ITEM END - -# Masses - -ITEM MASS - -# type mass ncons charge -C2T 43.09 0 0 -CM2 28.05 0 0 -CM2R 28.05 0 0 -CMDB 39.06 0 0 -CMB 40.06 0 0 -CMR 41.07 0 0 -CMR5 41.07 0 0 -CTB 42.08 0 0 -CTBA 27.05 0 0 -CTBB 27.05 0 0 -OAB 30.03 0 0 - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper -C2T C2T C2T C2T C2T C2T -CM2 CM2 CM2 CM2 CM2 CM2 -CM2R CM2R CM2R CM2R CM2R CM2R -CMDB CMDB CMDB CMDB CMDB CMDB -CMB CMB CMB CMB CMB CMB -CMR CMR CMR CMR CMR CMR -CMR5 CMR5 CMR5 CMR5 CMR5 CMR5 -CTB CTB CTB CTB CTB CTB -CTBA CTBA CTBA CTBA CTBA CTBA -CTBB CTBB CTBB CTBB CTBB CTBB -OAB OAB OAB OAB OAB OAB - -ITEM END - -# Nonbonded parameters - -ITEM NONBOND - -# type1 type2 sigma epsilon m n -C2T NC 5.1675 0.42 9 6 -CMR5 CT 4.5455 0.444 9 6 -C2T CTBA 4.7677 0.252 9 6 -CT CTB 4.585 0.469 9 6 -C2T CMR 4.7714 0.331 9 6 -CT CTBA 4.403 0.383 9 6 -C2T CTBB 4.7677 0.252 9 6 -CT CTBB 4.403 0.383 9 6 -C2T GL 4.5455 0.444 9 6 -CT OAB 4.033 0.437 9 6 -C2T CM2R 4.6101 0.254 9 6 -CT2 CTB 4.403 0.383 9 6 -C2T CMD2 4.295 0.33 9 6 -CT2 CTBA 4.221 0.312 9 6 -C2T CMR5 4.7714 0.331 9 6 -CT2 CTBB 4.221 0.312 9 6 -C2T W 4.478 0.36 12 4 -CT2 OAB 3.9505 0.415 9 6 -C2T C2T 4.8115 0.4 9 6 -CTB CTB 5.0155 0.269 9 6 -C2T OAB 4.033 0.437 9 6 -CTB EST1 4.4425 0.47 9 6 -C2T PH 4.9925 0.32 9 6 -CTB EST2 4.4425 0.47 9 6 -C2T CMDB 4.8941 0.354 9 6 -CTB NC 5.1675 0.42 9 6 -C2T CT2 4.5272 0.297 9 6 -CTB CTBA 4.4648 0.265 9 6 -C2T CM2 4.588 0.291 9 6 -CTB CTBB 4.4648 0.265 9 6 -C2T CM 4.5455 0.391 9 6 -CTB GL 4.5455 0.444 9 6 -C2T CT 4.8601 0.409 9 6 -CTB W 4.478 0.36 12 4 -C2T CTB 4.9109 0.283 9 6 -CTB OAB 4.033 0.437 9 6 -C2T CMB 4.6564 0.31 9 6 -CTB PH 4.9925 0.32 9 6 -C2T EST1 4.4425 0.47 9 6 -CTBA NC 4.9855 0.32 9 6 -C2T EST2 4.4425 0.47 9 6 -CTBA EST1 4.2605 0.39 9 6 -CM CMR 4.506 0.42 9 6 -CTBA EST2 4.2605 0.39 9 6 -CM CM2R 4.4342 0.39 9 6 -CTBA W 4.296 0.29 12 4 -CM CMR5 4.506 0.42 9 6 -CTBA GL 4.3635 0.362 9 6 -CM OAB 4.093 0.561 9 6 -CTBA CTBA 4.461 0.265 9 6 -CM CMDB 4.379 0.362 9 6 -CTBA CTBB 4.461 0.265 9 6 -CM CM2 4.4619 0.336 9 6 -CTBA PH 4.8105 0.28 9 6 -CM CTB 4.5455 0.444 9 6 -CTBA OAB 3.84 0.38 9 6 -CM CMB 4.506 0.42 9 6 -CTBB W 4.296 0.29 12 4 -CM CTBA 4.3635 0.362 9 6 -CTBB NC 4.9855 0.32 9 6 -CM CTBB 4.3635 0.362 9 6 -CTBB GL 4.3635 0.362 9 6 -CM2 PH 4.9368 0.248 9 6 -CTBB EST1 4.2605 0.39 9 6 -CM2 OAB 4.0669 0.413 9 6 -CTBB EST2 4.2605 0.39 9 6 -CM2 CM2R 4.4403 0.237 9 6 -CTBB PH 4.8105 0.28 9 6 -CM2 CMD2 4.2313 0.248 9 6 -CTBB OAB 3.84 0.38 9 6 -CM2 CMR5 4.4846 0.333 9 6 -CTBB CTBB 4.461 0.265 9 6 -CM2 CT2 4.3199 0.228 9 6 -EST1 OAB 3.99 1.1 9 6 -CM2 CM2 4.461 0.265 9 6 -EST2 OAB 3.99 1.1 9 6 -CM2 CMDB 4.3697 0.267 9 6 -GL OAB 4.093 0.669 9 6 -CM2 CT 4.4546 0.301 9 6 -NC OAB 3.9319 0.637 9 6 -CM2 CTB 4.5246 0.353 9 6 -OAB W 4.0255 1.026 9 6 -CM2 CMB 4.4846 0.333 9 6 -OAB PH 3.6166 0.928 9 6 -CM2 NC 5.1138 0.306 9 6 -OAB OAB 3.68 0.58 9 6 -CM2 EST1 4.3805 0.366 9 6 -CM2 EST2 4.3805 0.366 9 6 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 -C2T CM2 55 2.5 -CM2 CTB 42.5 2.9 -CM2R CTBA 45 2.4 -CM2R OAB 50 2.6 -CMB CMDB 75 3.5 -CMB CMR5 50 3.0 -CMB CTBA 35 3.4 -CMB CTBB 50 3.0 -CMDB CTBA 40 2.5 -CMDB OAB 55 3.1 -CMR5 CTBB 60 2.3 -CMR CTBA 50 3.0 -CMR CTBB 55 2.5 -CTB CTBB 22.5 3.4 -CMR5 CTB 35 3.1 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 type -C2T CM2 CTB 8 160.0 sdk -CM2 CTB CTBB 4 130.0 sdk -CM2R CTBA CMB 40 112.5 harmonic -CM2R CTBA CMDB 22.5 75.9 harmonic -CM2R CTBA CMR 35 98.7 harmonic -CM2R OAB CMDB 40 63.9 harmonic -CMB CMDB CTBA 45 68.6 harmonic -CMB CMDB OAB 65 146.6 harmonic -CMB CMR5 CTBB 35 67.8 harmonic -CMB CTBA CMDB 25 68.9 harmonic -CMB CTBA CMR 75 47.8 harmonic -CMB CTBB CMR5 25 68.2 harmonic -CMB CTBB CMR 50 56.3 harmonic -CMB CTBB CTB 35 120.7 sdk -CMDB CMB CMR5 150 175.6 harmonic -CMDB CMB CTBA 62.5 42.5 harmonic -CMDB CMB CTBB 25 134.2 harmonic -CMDB CTBA CMR 50 108.6 harmonic -CMR5 CNB CTBA 15 135.8 harmonic -CMR5 CMB CTBB 45 44.0 harmonic -CMR5 CTBB CTB 20 62.7 harmonic -CMR CTBB CMR5 75 107.0 harmonic -CMR CTBB CTB 37.5 110.1 sdk -CTBA CM2R OAB 25 107.4 harmonic -CTBA CMB CTBB 20 92.2 harmonic -CTBA CMDB OAB 20 91.8 harmonic -CTBA CMR CTBB 15 115.0 harmonic -CMB CMR5 CTB 88 131.7 harmonic -CTBB CMR5 CTB 20 77.4 harmonic -CM2 CTB CMR5 20 118.0 sdk -CMR5 CTB CTBB 62.5 39.7 harmonic - -ITEM END - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm deleted file mode 100644 index 2bf0769c6d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm +++ /dev/null @@ -1,222 +0,0 @@ -# -# SDK interaction parameters using sdk.92172.tmp -# converted by sdk.pl v1.0, August 31, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME SDK -FFTYPE COARSE -VERSION 1.0 -CREATED Oct 2014 -LENGTH ANGSTROM -ENERGY KCAL/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 9 -CUTOFF 12 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Literature references - -ITEM REFERENCES - -# year volume page journal - -2010 114 6836 [4] J. Phys. Chem. B - -ITEM END - -# Masses - -ITEM MASS - -# type mass ncons charge cite comment - -CM 42.0804 2 0 1 >CCC< -CMD2 26.0378 2 0 4 >\C=C/< -CT 43.0883 1 0 1 CCC< -CT2 29.0615 1 0 1 CC< -EST1 58.0366 2 0 4 >CC(=O)O< -EST2 58.0366 2 0 4 >CC(=O)O< -GL 41.0725 3 0 4 >CCCCN(C)(C)C -NH 44.0761 1 1 4 >CCN -PH 94.9716 2 -1 4 >OP(O)(O)O< -PHE 94.9716 2 -1 4 >OP(O)(O)O< -W 54.0456 0 0 1 O.O.O - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -CM CM CM CM CM CM -CMD2 CMD2 CMD2 CMD2 CMD2 CMD2 -CT CT CT CT CT CT -CT2 CT2 CT2 CT2 CT2 CT2 -EST1 EST1 EST1 EST1 EST1 EST1 -EST2 EST2 EST2 EST2 EST2 EST2 -GL GL GL GL GL GL -NC NC NC NC NC NC -NH NH NH NH NH NH -PH PH PH PH PH PH -PHE PHE PHE PHE PHE PHE -W W W W W W - -ITEM END - -# Nonbonded parameters - -ITEM NONBOND - -# type1 type2 sigma epsilon m n - -CM CM 4.506 0.42 9 6 -CM CMD2 4.2555 0.312 9 6 -CM CT 4.5455 0.444 9 6 -CM CT2 4.3635 0.362 9 6 -CM EST1 4.403 0.47 9 6 -CM EST2 4.403 0.47 9 6 -CM GL 4.506 0.42 9 6 -CM NC 5.128 0.4 9 6 -CM NH 4.553 0.33 9 6 -CM PH 4.953 0.3 9 6 -CM PHE 4.953 0.3 9 6 -CM W 4.4385 0.34 12 4 -CMD2 CMD2 4.005 0.232 9 6 -CMD2 CT 4.295 0.33 9 6 -CMD2 CT2 4.113 0.269 9 6 -CMD2 EST1 4.005 0.44 9 6 -CMD2 EST2 4.005 0.44 9 6 -CMD2 GL 4.2555 0.312 9 6 -CMD2 NC 4.8775 0.35 9 6 -CMD2 NH 4.3025 0.3 9 6 -CMD2 PH 4.7025 0.3 9 6 -CMD2 PHE 4.7025 0.3 9 6 -CMD2 W 4.188 0.27 12 4 -CT CT 4.585 0.469 9 6 -CT CT2 4.403 0.383 9 6 -CT EST1 4.4425 0.47 9 6 -CT EST2 4.4425 0.47 9 6 -CT GL 4.5455 0.444 9 6 -CT NC 5.1675 0.42 9 6 -CT NH 4.925 0.34 9 6 -CT PH 4.9925 0.32 9 6 -CT PHE 4.9925 0.32 9 6 -CT W 4.478 0.36 12 4 -CT2 CT2 4.221 0.312 9 6 -CT2 EST1 4.2605 0.39 9 6 -CT2 EST2 4.2605 0.39 9 6 -CT2 GL 4.365 0.362 9 6 -CT2 NC 4.9855 0.32 9 6 -CT2 NH 4.4105 0.32 9 6 -CT2 PH 4.8105 0.28 9 6 -CT2 PHE 4.8105 0.28 9 6 -CT2 W 4.296 0.29 12 4 -EST1 EST1 4.3 0.495 9 6 -EST1 EST2 4.3 0.495 9 6 -EST1 GL 4.403 0.47 9 6 -EST1 NC 4.475 0.75 9 6 -EST1 NH 4.11 0.85 9 6 -EST1 PH 4.55 0.5 9 6 -EST1 PHE 4.55 0.5 9 6 -EST1 W 4.29 0.82 12 4 -EST2 EST2 4.3 0.495 9 6 -EST2 GL 4.403 0.47 9 6 -EST2 NC 4.475 0.75 9 6 -EST2 NH 4.11 0.85 9 6 -EST2 PH 4.55 0.5 9 6 -EST2 PHE 4.55 0.5 9 6 -EST2 W 4.29 0.82 12 4 -GL GL 4.506 0.42 9 6 -GL NC 4.62 0.65 9 6 -GL NH 4.19 0.75 9 6 -GL PH 4.75 0.3 9 6 -GL PHE 4.75 0.3 9 6 -GL W 4.4385 0.64 12 4 -NC NC 5.75 0.7 9 6 -NC NH 5.175 0.88 9 6 -NC PH 4.2 1.15 9 6 -NC PHE 4.2 1.15 9 6 -NC W 4.61 0.9 12 4 -NH NH 4.6 1.1 9 6 -NH PH 3.8 1.2 9 6 -NH PHE 3.8 1.2 9 6 -NH W 3.95 0.8 12 4 -PH PH 5.4 1.4 9 6 -PH PHE 5 1.4 9 6 -PH W 4.03 1 12 4 -PHE PHE 4.6 1.4 9 6 -PHE W 4.03 1 12 4 -W W 4.371 0.895 12 4 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -CM CM 6.16 3.64 -CM CMD2 8 3.03 -CM CT 6.16 3.65 -CM CT2 9 3.13 -CM EST1 4.7 3.55 -CM EST2 5.1 3.61 -CM PHE 12 3.69 -CM SO4 11 3.63 -CMD2 CT 8 3.09 -CMD2 CT2 60 2.54 -CT CT 6.955 3.71 -EST1 GL 30 2.88 -EST2 GL 8.4 3.48 -GL PHE 8.9 3.52 -NC PHE 4.8 4.25 -NH PHE 9.4 3.6 -PHE1 PHE2 2.5 150 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -CM CM CM 1.19 173 -CM CM CMD2 1.9 161 -CM CM CT 1.19 175 -CM CM CT2 1.6 172 -CM CM EST1 1 178 -CM CM EST2 1 178 -CM CM PHE 1.1 178 -CM CMD2 CM 6 110 -CM EST1 GL 0.8 168 -CM EST2 GL 0.8 172 -CM PHE NC 3.3 112 -CT CM CT 1.093 175.5 -CT CM CT2 1.6 172 -CT CMD2 CT 7.7 116 -CT2 CM CT2 1.7 173 -CT2 CMD2 CT2 12 110 -EST1 GL EST2 1 95 -EST1 GL PHE 1.4 124 -EST2 GL PHE 2 138 -GL PHE NC 3.1 112 -GL PHE NH 4 102 - -ITEM END - diff --git a/tools/moltemplate/moltemplate/force_fields/spce.lt b/tools/moltemplate/moltemplate/force_fields/spce.lt deleted file mode 100644 index 1f0f0f61b5..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt deleted file mode 100644 index e67b228e9e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt +++ /dev/null @@ -1,81 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 16 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect16 { - - # Create a 3-dimensional array of 16 water molecules - - wat = new SPCE[4][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - } -} # SpceIceRect16 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt deleted file mode 100644 index 0a52d82981..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt +++ /dev/null @@ -1,129 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 32 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect32 { - - # Create a 3-dimensional array of 32 water molecules - - wat = new SPCE[4][4][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][2][0]/O $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 - $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 - $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 - $atom:wat[1][2][0]/O $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 - $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 - $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 - $atom:wat[2][2][0]/O $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 - $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 - $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 - $atom:wat[3][2][0]/O $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 - $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 - $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 - $atom:wat[0][3][0]/O $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 - $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 - $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 - $atom:wat[1][3][0]/O $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 - $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 - $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 - $atom:wat[2][3][0]/O $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 - $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 - $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 - $atom:wat[3][3][0]/O $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 - $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 - $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - $atom:wat[0][2][1]/O $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 - $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 - $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 - $atom:wat[1][2][1]/O $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 - $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 - $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 - $atom:wat[2][2][1]/O $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 - $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 - $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 - $atom:wat[3][2][1]/O $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 - $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 - $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 - $atom:wat[0][3][1]/O $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 - $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 - $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 - $atom:wat[1][3][1]/O $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 - $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 - $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 - $atom:wat[2][3][1]/O $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 - $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 - $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 - $atom:wat[3][3][1]/O $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 - $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 - $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 - } -} # SpceIceRect32 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt deleted file mode 100644 index ae5d22a77e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # IceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt deleted file mode 100644 index 4a792691e2..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt +++ /dev/null @@ -1,119 +0,0 @@ -############################################################# -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_1983.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water model used by CHARMM (and AMBER?). See: -# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) - - -TIP3P_1983 { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - - # For the 1983 Jorgensen version of TIP3P use: - pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - #pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753#arithmetic - ######################################################################### - #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_1983" water) -- - units real - atom_style full - - # I'm not sure exactly which cutoffs distances are traditionally used in - # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). - # (See the Price JCP 2004 paper for a review.) - # My first guess was this: - pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 - - # However, in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_1983" water molecule type - - - - -# (note to self:) -# In the LAMMPS "peptide" example, these (nearly identical) parameters were used -# and they left the O-H parameters to be determined by the default mixing rules -#pair_style lj/charmm/coul/long 8.0 10.0 10.0 -#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 -#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 -#angle_style charmm -#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt deleted file mode 100644 index 1b89435be4..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt +++ /dev/null @@ -1,119 +0,0 @@ -############################################################# -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_1983_charmm.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water model used by CHARMM (and AMBER?). See: -# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) - - -TIP3P_1983_CHARMM { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - - # For the 1983 Jorgensen version of TIP3P use: - pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - #pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic - ######################################################################### - #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_1983_CHARMM" water) -- - units real - atom_style full - - # I'm not sure exactly which cutoffs distances are traditionally used in - # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). - # (See the Price JCP 2004 paper for a review.) - # My first guess was this: - pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 - - # However, in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_1983_CHARMM" water molecule type - - - - -# (note to self:) -# In the LAMMPS "peptide" example, these (nearly identical) parameters were used -# and they left the O-H parameters to be determined by the default mixing rules -#pair_style lj/charmm/coul/long 8.0 10.0 10.0 -#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 -#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 -#angle_style charmm -#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt deleted file mode 100644 index 0c8da1bc5b..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt +++ /dev/null @@ -1,107 +0,0 @@ -######################################################### -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_2004.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water described in the paper by -# Daniel J. Price and Charles L. Brooks III -# J. Chem. Phys., 121(20): 10096 (2004) -# Specifically I think it refers to the "Model B" version of long-range TIP3P -# described in the 3rd-to-last column of "Table I", on p.10099. - -TIP3P_2004 { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.830 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.415 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.415 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - - # For the 1983 Jorgensen version of TIP3P use: - #pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.00 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.7753 #arithmetic - ######################################################################### - #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.1226 #geometric - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_2004" water) -- - units real - atom_style full - - pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 - - # Note: in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_2004" water molecule type - diff --git a/tools/moltemplate/moltemplate/force_fields/trappe1998.lt b/tools/moltemplate/moltemplate/force_fields/trappe1998.lt deleted file mode 100644 index 1227b2aeba..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/trappe1998.lt +++ /dev/null @@ -1,53 +0,0 @@ -# This file stores complete LAMMPS data for the TraPPE model of saturated -# hydrocarbon chains. In this "united-atom" model, each methyl group is -# represented by a single atom. Forces between "atoms" are taken from the -# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577) - -TraPPE { - - write_once("Data Masses") { - @atom:CH2 14.1707 - @atom:CH3 15.2507 - @atom:CH4 16.3307 - } - - write_once("Data Angles By Type") { - @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated - } - - write_once("Data Dihedrals By Type") { - @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated - } - - write_once("In Settings") { - pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 - pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 - pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73 - bond_coeff @bond:saturated harmonic 120.0 1.54 - angle_coeff @angle:backbone harmonic 62.0022 114 - dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0 - } - - # Optional: Create a group corresponding to atoms used by the TraPPE force- - # field. (This is useful if you mix force-fields together.) - - write_once("In Settings") { - group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 - } - - write_once("In Init") { - # -- Default styles for "TraPPE" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style none - pair_style hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - -} # class TraPPE - diff --git a/tools/moltemplate/moltemplate/force_fields/watmw.lt b/tools/moltemplate/moltemplate/force_fields/watmw.lt deleted file mode 100644 index f4eedc4049..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/watmw.lt +++ /dev/null @@ -1,77 +0,0 @@ -# This file stores LAMMPS data for the "mW" water model. -# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) -# -# In this model, each water molecule is represented by a single "mW" particle. -# These particles interact with their neighbors via 3-body Stillinger-Weber -# forces whose parameters are tuned to mimic directional hydrogen-bonding -# in liquid water (as well as hexagonal ice, type II ice, and -# low-density super-cooled liquid/amorphous water phases). - -#### -# -# NOTE: THIS FILE IS INTENDED FOR SIMULATIONS OF PURE WATER ONLY. -# IF YOU HAVE OTHER ATOMS IN YOUR SYSTEM (BESIDES WATER), -# YOU MUST REPLACE THIS LINE: -# -# pair_coeff * * sw system.in.sw mW -# -# WITH THIS LINE: -# -# pair_coeff * * sw system.in.sw mW NULL NULL NULL -# -# ...IN THE FILE BELOW. -# -# (Note:The number of "NULL" entries in the list should match the -# number of other atom types defined somewhere in your simulation. -# In the "3bodyWater+hydrocarbons_MW+TraPPE" example, there are 3 -# types of carbon defined in "trappe1998.lt", so "NULL" appears 3 times. -#### - - - - -WatMW { - write("Data Atoms") { - $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:mW 18.02 - } - - write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 - } - - write_once("In Init") { - # -- Default styles for "WatMW" -- - units real - pair_style sw - } - - write_once("In Settings") { - # --Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW # SEE COMMENT ABOVE - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) - } - - # -- optional -- - - write_once("In Settings") { - group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) - } - -} # WatMW diff --git a/tools/moltemplate/moltemplate/genpoly_lt.py b/tools/moltemplate/moltemplate/genpoly_lt.py deleted file mode 100755 index 9d8ec84608..0000000000 --- a/tools/moltemplate/moltemplate/genpoly_lt.py +++ /dev/null @@ -1,746 +0,0 @@ -#!/usr/bin/env python - -""" - Generate a moltemplate (.lt) file containing a definition of a polymer - molecule whose monomers are located at the positions specified in - "coords.raw" (a 3-column text file). Monomers will be rotated so - that they point in the direction connecting neighbors (r[i+1]-r[i]) - The user can specify the subunits to use when building the polymer, - the atoms to to build bonds (and angles, and dihedrals) between monomers - and the helical pitch of the polymer. The output of this program is - a text file in moltemplate (.lt) format containing the sequence of - moltemplate commands needed to build this polymer molecule(s). (One must - then run moltemplate on this file to build the LAMMPS simulation files.) - Multiple Polymers: - To make it easier to create polymer melts, multiple polymers can be created - from coordinates in the same file by using the "-cuts" command line argument. - Encapsulation: - If the "-polymer-name PolyName" command line option is given, then these - moltemplate commands will be nested within the definition of a moltemplate - object (named "PolyName", in this example. Later in your moltemplate files, - you must remember to instantiate a copy of this moltemplate object using - a command like "polymer = new PolyName" Atoms within this object will - share the same molecule-ID number.) If multiple polymers are requested, then - each of them will have their own polymer object. - -""" - - -g_usage_msg = """ -Usage: - - genpoly_lt.py \\ - [-bond btype a1 a2] \\ - [-helix deltaphi] \\ - [-axis x,y,z] \\ - [-circular yes/no/connected] \\ - [-dir-indices ia ib] \\ - [-angle atype a1 a2 a3 i1 i2 i3] \\ - [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ - [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ - [-monomer-name mname] \\ - [-sequence sequence.txt] \\ - [-polymer-name pname] \\ - [-inherits ForceFieldObject] \\ - [-header "import \"monomer.lt\""] \\ - [-cuts cuts.txt] \\ - [-box paddingX,paddingY,paddingZ] \\ - < coords.raw > polymer.lt - -""" - - -import sys -import random -from math import * - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - (Raising this exception implies that the caller has provided - a faulty input file or argument.) - - """ - - def __init__(self, err_msg): - self.err_msg = err_msg - - def __str__(self): - return self.err_msg - - def __repr__(self): - return str(self) - - -class GPSettings(object): - - def __init__(self): - self.direction_orig = [1.0, 0.0, 0.0] - self.is_circular = False - self.connect_ends = False - self.delta_phi = 0.0 - self.header = 'import \"forcefield.lt\"' - self.name_monomer = 'Monomer' - self.name_polymer = '' - self.inherits = '' - self.name_sequence = [] - self.dir_index_offsets = (-1,1) - self.cuts = [] - self.box_padding = None - self.bonds_name = [] - self.bonds_type = [] - self.bonds_atoms = [] - self.bonds_index_offsets = [] - self.angles_name = [] - self.angles_type = [] - self.angles_atoms = [] - self.angles_index_offsets = [] - self.dihedrals_name = [] - self.dihedrals_type = [] - self.dihedrals_atoms = [] - self.dihedrals_index_offsets = [] - self.impropers_name = [] - self.impropers_type = [] - self.impropers_atoms = [] - self.impropers_index_offsets = [] - - def ParseArgs(self, argv): - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if argv[i].lower() == '-bond': - if i + 3 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 4 strings.\n') - # self.bonds_name.append(argv[i+1]) - self.bonds_type.append(argv[i + 1]) - self.bonds_atoms.append((argv[i + 2], - argv[i + 3])) - self.bonds_index_offsets.append((0, 1)) - del(argv[i:i + 4]) - elif argv[i].lower() == '-angle': - if i + 7 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 5 strings and 3 integers.\n') - # self.angles_name.append(argv[i+1]) - self.angles_type.append(argv[i + 1]) - self.angles_atoms.append((argv[i + 2], - argv[i + 3], - argv[i + 4])) - self.angles_index_offsets.append((int(argv[i + 5]), - int(argv[i + 6]), - int(argv[i + 7]))) - if ((self.angles_index_offsets[-1][0] < 0) or - (self.angles_index_offsets[-1][1] < 0) or - (self.angles_index_offsets[-1][2] < 0)): - raise InputError( - 'Error: ' + argv[i] + ' indices (i1 i2 i3) must be >= 0\n') - del(argv[i:i + 8]) - elif argv[i].lower() == '-dihedral': - if i + 9 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n') - # self.dihedrals_name.append(argv[i+1]) - self.dihedrals_type.append(argv[i + 1]) - self.dihedrals_atoms.append((argv[i + 2], - argv[i + 3], - argv[i + 4], - argv[i + 5])) - self.dihedrals_index_offsets.append((int(argv[i + 6]), - int(argv[i + 7]), - int(argv[i + 8]), - int(argv[i + 9]))) - if ((self.dihedrals_index_offsets[-1][0] < 0) or - (self.dihedrals_index_offsets[-1][1] < 0) or - (self.dihedrals_index_offsets[-1][2] < 0) or - (self.dihedrals_index_offsets[-1][3] < 0)): - raise InputError( - 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') - del(argv[i:i + 10]) - elif argv[i].lower() == '-improper': - if i + 9 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n') - # self.impropers_name.append(argv[i+1]) - self.impropers_type.append(argv[i + 1]) - self.impropers_atoms.append((argv[i + 2], - argv[i + 3], - argv[i + 4], - argv[i + 5])) - self.impropers_index_offsets.append((int(argv[i + 6]), - int(argv[i + 7]), - int(argv[i + 8]), - int(argv[i + 9]))) - if ((self.impropers_index_offsets[-1][0] < 0) or - (self.impropers_index_offsets[-1][1] < 0) or - (self.impropers_index_offsets[-1][2] < 0) or - (self.impropers_index_offsets[-1][3] < 0)): - raise InputError( - 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') - del(argv[i:i + 10]) - elif (argv[i].lower() == '-monomer-name'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string\n') - self.name_monomer = argv[i + 1] - del(argv[i:i + 2]) - elif (argv[i].lower() == '-sequence'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - try: - f = open(argv[i + 1], "r") - except IOError: - raise InputError( - 'Error: file ' + argv[i + 1] + ' could not be opened for reading\n') - self.name_sequence = [] - for line_orig in f: - line = line_orig.strip() - ic = line.find('#') - if ic != -1: - line = line[:ic] - else: - line = line.strip() - if len(line) > 0: - self.name_sequence.append(line) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-cuts'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - try: - f = open(argv[i + 1], "r") - except IOError: - raise InputError( - 'Error: file ' + argv[i + 1] + ' could not be opened for reading\n') - self.name_sequence = [] - for line_orig in f: - line = line_orig.strip() - ic = line.find('#') - if ic != -1: - line = line[:ic] - else: - line = line.strip() - if len(line) > 0: - try: - self.cuts.append(int(line)) - except ValueError: - raise InputError( - 'Error: file ' + argv[i + 1] + ' should contain only nonnegative integers.\n') - del(argv[i:i + 2]) - elif (argv[i].lower() == '-polymer-name'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string\n') - self.name_polymer = argv[i + 1] - del(argv[i:i + 2]) - elif (argv[i].lower() == '-inherits'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string\n') - self.inherits = argv[i + 1] - if self.inherits.find('inherits ') == 0: - self.inherits = ' ' + self.inherits - else: - self.inherits = ' inherits ' + self.inherits - if self.name_polymer == '': - self.name_polymer = 'Polymer' # supply a default name - del(argv[i:i + 2]) - elif (argv[i].lower() == '-header'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string (usually in quotes)\n') - self.header = argv[i + 1] - del(argv[i:i + 2]) - elif argv[i].lower() == '-axis': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed ' + - 'by 3 numbers separated by commas (no spaces)\n') - self.direction_orig = list(map(float, argv[i + 1].split(','))) - del(argv[i:i + 2]) - elif argv[i].lower() == '-circular': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' + - ' ("yes", "no", or "connected")\n') - if argv[i + 1].lower() == 'yes': - self.connect_ends = True - self.is_circular = True - elif argv[i + 1].lower() == 'connected': - self.connect_ends = True - self.is_circular = False - elif argv[i + 1].lower() == 'no': - self.connect_ends = False - self.is_circular = False - else: - raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' + - ' ("yes", "no", or "connected")\n') - del(argv[i:i + 2]) - elif argv[i].lower() == '-helix': - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a number (angle in degrees)\n') - self.delta_phi = float(argv[i + 1]) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-dir-indices'): - if i + 2 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by two integers\n') - self.dir_index_offsets = (int(argv[i + 1]), int(argv[i + 2])) - if self.dir_index_offsets[0] == self.dir_index_offsets[1]: - raise InputError( - 'Error: The two numbers following ' + argv[i] + ' must not be equal.\n') - del(argv[i:i + 3]) - elif (argv[i].lower() == '-box'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed ' + - 'by 3 numbers separated by commas (no spaces)\n') - self.box_padding = list(map(float, argv[i + 1].split(','))) - if len(self.box_padding) == 1: - self.box_padding = self.box_padding * 3 - del(argv[i:i + 2]) - - # elif ((argv[i][0] == '-') and (__name__ == '__main__')): - # - # raise InputError('Error('+g_program_name+'):\n'+\ - # 'Unrecogized command line argument \"'+argv[i]+\ - # '\"\n\n'+\ - # __doc__) - else: - i += 1 - - for b in range(0, len(self.bonds_type)): - if len(self.bonds_type) > 1: - self.bonds_name.append('genpoly' + str(b + 1) + '_') - else: - self.bonds_name.append('genpoly') - for b in range(0, len(self.angles_type)): - if len(self.angles_type) > 1: - self.angles_name.append('genpoly' + str(b + 1) + '_') - else: - self.angles_name.append('genpoly') - for b in range(0, len(self.dihedrals_type)): - if len(self.dihedrals_type) > 1: - self.dihedrals_name.append('genpoly' + str(b + 1) + '_') - else: - self.dihedrals_name.append('genpoly') - for b in range(0, len(self.impropers_type)): - if len(self.impropers_type) > 1: - self.impropers_name.append('genpoly' + str(b + 1) + '_') - else: - self.impropers_name.append('genpoly') - - -class WrapPeriodic(object): - """ Wrap() calculates the remainder of i % N. - It turns out to be convenient to do this multiple times and later - query whether i/N != 0 in any of them once (by checking bounds_err). - - """ - bounds_err = False - - @classmethod - def Wrap(obj, i, N): - if i // N != 0: - obj.bounds_err = True - return i % N - - def WrapF(obj, x, L): - i = floor(x / L) - if i != 0: - obj.bounds_err = True - return x - i * L - - -class GenPoly(object): - """ - Read coordinates from a file, and generate a list of \"new\" commands - in moltemplate format with the position of each monomer located - at these positions, oriented appropriately, with bonds (and angles, - dihedrals, etc...) connecting successive monomers together. - By default (if settings.cuts==False) only a single polymer is created. - However this class can create multiple polymers of different lengths. - The list of coordinates for each polymer are saved separately within - the "self.coords_multi" member. - - """ - - def __init__(self): - self.settings = GPSettings() - self.coords_multi = [] # a list-of-list-of-lists of numbers Nxnx3 - self.direction_vects = [] - self.box_bounds_min = [0.0, 0.0, 0.0] - self.box_bounds_max = [0.0, 0.0, 0.0] - self.N = 0 - - def ParseArgs(self, argv): - # The command above will remove arguments from argv which are - # understood by GPSettings.ParseArgs(argv). - # The remaining arguments will be handled below. - self.settings.ParseArgs(argv) - - def ReadCoords(self, infile): - coords = [] - lines = infile.readlines() - for i in range(0, len(lines)): - tokens = lines[i].strip().split() - if (len(tokens) == 3): - coords.append(list(map(float, tokens))) - - self.N = len(coords) - if self.N < 2: - raise InputError( - "Error: Coordinate file must have at least 2 positions.\n") - # Now generate self.settings.name_sequence: - if len(self.settings.name_sequence) != self.N: - self.settings.name_sequence = [self.settings.name_monomer] * self.N - - self.settings.cuts.append(self.N + 1) - self.settings.cuts.sort() - i = 0 - for j in self.settings.cuts: - self.coords_multi.append(coords[i:j]) - i = j - - def ChooseDirections(self, coords): - """ - Calculate the direction each monomer subunit should be pointing at: - - """ - - self.N = len(coords) - self.direction_vects = [[0.0, 0.0, 0.0] for i in range(0, self.N + 1)] - - if self.settings.is_circular: - for i in range(0, self.N): - # By default, the direction that monomer "i" is pointing is - # determined by the position of the monomers before and after it - # (at index i-1, and i+1). More generally, we allow the user - # to choose what these offsets are ("dir_index_offsets[") - ia = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[0], - self.N) - ib = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[1], - self.N) - for d in range(0, 3): - self.direction_vects[i][d] = coords[ - ib][d] - coords[ia][d] - else: - for i in range(1, self.N - 1): - for d in range(0, 3): - self.direction_vects[i][d] = coords[ - i + self.settings.dir_index_offsets[1]][d] - coords[ - i + self.settings.dir_index_offsets[0]][d] - - for d in range(0, 3): - self.direction_vects[0][d] = coords[1][d] - coords[0][d] - self.direction_vects[ - self.N - 1][d] = coords[self.N - 1][d] - coords[self.N - 2][d] - - # Optional: normalize the direction vectors - - for i in range(0, self.N): - direction_len = 0.0 - for d in range(0, 3): - direction_len += (self.direction_vects[i][d])**2 - direction_len = sqrt(direction_len) - for d in range(0, 3): - self.direction_vects[i][d] /= direction_len - - # Special case: self.direction_vects[-1] is the direction that the original monomer - # in "monomer.lt" was pointing. (By default, 1,0,0 <--> the "x" - # direction) - - self.direction_vects[-1] = self.settings.direction_orig - - def WriteLTFile(self, outfile): - """ Write an moltemplate (.lt) file containing the definition of - this polymer object. (If multiple polymer objects were requested by - the user (using the -cuts argument), then their definitions will - appear nested within this object, and each of them will be - instantiated once when the parent object is instantiated.) - - """ - - outfile.write(self.settings.header + "\n\n\n") - if len(self.coords_multi) == 1: - self.WritePolymer(outfile, - self.settings.name_polymer + - self.settings.inherits, - self.coords_multi[0]) - else: - if self.settings.name_polymer != '': - outfile.write(self.settings.name_polymer + " {\n\n") - outfile.write('# Definitions of individual polymers to follow\n\n') - for i in range(0, len(self.coords_multi)): - self.WritePolymer(outfile, - self.settings.name_polymer + '_sub' + str(i + 1) + - self.settings.inherits, - self.coords_multi[i]) - outfile.write('\n\n' - '# Now instantiate all the polymers (once each)\n\n') - - for i in range(0, len(self.coords_multi)): - outfile.write('polymers[' + str(i) + '] = new ' + - self.settings.name_polymer + '_sub' + str(i + 1) + '\n') - - if self.settings.name_polymer != '': - outfile.write('\n\n' - '} # ' + self.settings.name_polymer + '\n\n') - - if self.settings.box_padding != None: - for i in range(0, len(self.coords_multi)): - # calculate the box big enough to collectively enclose - # all of the coordinates (even multiple coordinate sets) - self.CalcBoxBoundaries(self.coords_multi[i]) - self.WriteBoxBoundaries(outfile) - - def WritePolymer(self, - outfile, - name_polymer, - coords): - """ Write a single polymer object to a file. - This function is invoked by WriteLTFile() - - """ - self.ChooseDirections(coords) - - if name_polymer != '': - outfile.write(name_polymer + ' {\n' - '\n\n\n' - 'create_var {$mol}\n' - '# The line above forces all monomer subunits to share the same molecule-ID\n' - '# (Note: Setting the molecule-ID number is optional and is usually ignored.)\n\n\n\n') - - outfile.write(""" -# ------------ List of Monomers: ------------ -# -# (Note: move(), rot(), and rotvv() commands control the position -# of each monomer. (See the moltemplate manual for an explanation -# of what they do.) Commands enclosed in push() are cumulative -# and remain in effect until removed by pop().) - - - -""" - ) - - outfile.write("push(move(0,0,0))\n") - - for i in range(0, self.N): - #im1 = i-1 - # if im1 < 0 or self.settings.connect_ends: - # if im1 < 0: - # im1 += self.N - outfile.write("pop()\n") - outfile.write("push(rotvv(" + - str(self.direction_vects[i - 1][0]) + "," + - str(self.direction_vects[i - 1][1]) + "," + - str(self.direction_vects[i - 1][2]) + "," + - str(self.direction_vects[i][0]) + "," + - str(self.direction_vects[i][1]) + "," + - str(self.direction_vects[i][2]) + "))\n") - # Recall that self.direction_vects[-1] = - # self.settings.direction_orig (usually 1,0,0) - outfile.write("push(move(" + - str(coords[i][0]) + "," + - str(coords[i][1]) + "," + - str(coords[i][2]) + "))\n") - - outfile.write("mon[" + str(i) + "] = new " + - self.settings.name_sequence[i] + - ".rot(" + str(self.settings.delta_phi * i) + ",1,0,0)\n") - - assert(len(self.settings.bonds_name) == - len(self.settings.bonds_type) == - len(self.settings.bonds_atoms) == - len(self.settings.bonds_index_offsets)) - if len(self.settings.bonds_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Bonds\") {\n") - WrapPeriodic.bounds_err = False - for i in range(0, self.N): - test = False - for b in range(0, len(self.settings.bonds_type)): - I = i + self.settings.bonds_index_offsets[b][0] - J = i + self.settings.bonds_index_offsets[b][1] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write( - " $bond:" + self.settings.bonds_name[b] + str(i + 1)) - if len(self.settings.bonds_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @bond:" + self.settings.bonds_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.bonds_atoms[ - b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.bonds_atoms[b][1] + "\n") - if len(self.settings.bonds_type) > 0: - outfile.write("} # write(\"Data Bonds\") {...\n\n\n") - - assert(len(self.settings.angles_name) == - len(self.settings.angles_type) == - len(self.settings.angles_atoms) == - len(self.settings.angles_index_offsets)) - if len(self.settings.angles_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Angles\") {\n") - for i in range(0, self.N): - for b in range(0, len(self.settings.angles_type)): - I = i + self.settings.angles_index_offsets[b][0] - J = i + self.settings.angles_index_offsets[b][1] - K = i + self.settings.angles_index_offsets[b][2] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - K = WrapPeriodic.Wrap(K, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write( - " $angle:" + self.settings.angles_name[b] + str(i + 1)) - if len(self.settings.angles_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @angle:" + self.settings.angles_type[b] + - " $atom:mon[" + str(I) + "]/" + self.settings.angles_atoms[b][0] + - " $atom:mon[" + str(J) + "]/" + self.settings.angles_atoms[b][1] + - " $atom:mon[" + str(K) + "]/" + self.settings.angles_atoms[b][2] + - "\n") - if len(self.settings.angles_type) > 0: - outfile.write("} # write(\"Data Angles\") {...\n\n\n") - - assert(len(self.settings.dihedrals_name) == - len(self.settings.dihedrals_type) == - len(self.settings.dihedrals_atoms) == - len(self.settings.dihedrals_index_offsets)) - if len(self.settings.dihedrals_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Dihedrals\") {\n") - for i in range(0, self.N): - for b in range(0, len(self.settings.dihedrals_type)): - I = i + self.settings.dihedrals_index_offsets[b][0] - J = i + self.settings.dihedrals_index_offsets[b][1] - K = i + self.settings.dihedrals_index_offsets[b][2] - L = i + self.settings.dihedrals_index_offsets[b][3] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - K = WrapPeriodic.Wrap(K, self.N) - L = WrapPeriodic.Wrap(L, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write(" $dihedral:" + - self.settings.dihedrals_name[b] + str(i + 1)) - if len(self.settings.dihedrals_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @dihedral:" + self.settings.dihedrals_type[b] + - " $atom:mon[" + str(I) + "]/" + self.settings.dihedrals_atoms[b][0] + - " $atom:mon[" + str(J) + "]/" + self.settings.dihedrals_atoms[b][1] + - " $atom:mon[" + str(K) + "]/" + self.settings.dihedrals_atoms[b][2] + - " $atom:mon[" + str(L) + "]/" + self.settings.dihedrals_atoms[b][3] + - "\n") - if len(self.settings.dihedrals_type) > 0: - outfile.write("} # write(\"Data Dihedrals\") {...\n\n\n") - - assert(len(self.settings.impropers_name) == - len(self.settings.impropers_type) == - len(self.settings.impropers_atoms) == - len(self.settings.impropers_index_offsets)) - if len(self.settings.impropers_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Impropers\") {\n") - for i in range(0, self.N): - for b in range(0, len(self.settings.impropers_type)): - I = i + self.settings.impropers_index_offsets[b][0] - J = i + self.settings.impropers_index_offsets[b][1] - K = i + self.settings.impropers_index_offsets[b][2] - L = i + self.settings.impropers_index_offsets[b][3] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - K = WrapPeriodic.Wrap(K, self.N) - L = WrapPeriodic.Wrap(L, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write(" $improper:" + - self.settings.impropers_name[b] + str(i + 1)) - if len(self.settings.impropers_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @improper:" + self.settings.impropers_type[b] + - " $atom:mon[" + str(I) + "]/" + self.settings.impropers_atoms[b][0] + - " $atom:mon[" + str(J) + "]/" + self.settings.impropers_atoms[b][1] + - " $atom:mon[" + str(K) + "]/" + self.settings.impropers_atoms[b][2] + - " $atom:mon[" + str(L) + "]/" + self.settings.impropers_atoms[b][3] + - "\n") - if len(self.settings.impropers_type) > 0: - outfile.write("} # write(\"Data Impropers\") {...\n\n\n") - - if name_polymer != '': - outfile.write("} # " + name_polymer + "\n\n\n\n") - - def CalcBoxBoundaries(self, coords): - N = len(coords) - for i in range(0, N): - for d in range(0, 3): - if not self.box_bounds_min: - assert(not self.box_bounds_max) - self.box_bounds_min = [xd for xd in coords[i]] - self.box_bounds_max = [xd for xd in coords[i]] - else: - if coords[i][d] > self.box_bounds_max[d]: - self.box_bounds_max[d] = coords[i][d] - if coords[i][d] < self.box_bounds_min[d]: - self.box_bounds_min[d] = coords[i][d] - - def WriteBoxBoundaries(self, outfile): - for d in range(0, 3): - self.box_bounds_min[d] -= self.settings.box_padding[d] - self.box_bounds_max[d] += self.settings.box_padding[d] - outfile.write("\n# ---------------- simulation box -----------------\n" - - "# Now define a box big enough to hold a polymer with this (initial) shape\n" - "\n\n" - "write_once(\"Data Boundary\") {\n" - + str(self.box_bounds_min[0]) + " " + - str(self.box_bounds_max[0]) + " xlo xhi\n" - + str(self.box_bounds_min[1]) + " " + - str(self.box_bounds_max[1]) + " ylo yhi\n" - + str(self.box_bounds_min[2]) + " " + - str(self.box_bounds_max[2]) + " zlo zhi\n" - "}\n\n\n") - - -def main(): - try: - g_program_name = __file__.split('/')[-1] - g_version_str = '0.0.5' - g_date_str = '2017-4-14' - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + '\n') - argv = [arg for arg in sys.argv] - infile = sys.stdin - outfile = sys.stdout - genpoly = GenPoly() - genpoly.ParseArgs(argv) - # Any remain arguments? - if len(argv) > 1: - raise InputError('Error(' + g_program_name + '):\n' + - 'Unrecogized command line argument \"' + argv[1] + - '\"\n\n' + - g_usage_msg) - genpoly.ReadCoords(infile) - genpoly.WriteLTFile(outfile) - - except (ValueError, InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/ltemplify.py b/tools/moltemplate/moltemplate/ltemplify.py deleted file mode 100755 index 2fa20b0d05..0000000000 --- a/tools/moltemplate/moltemplate/ltemplify.py +++ /dev/null @@ -1,3590 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -# Author: Andrew Jewett (jewett.aij at g mail) -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2012, Regents of the University of California -# All rights reserved. - -""" -ltemplify.py - -The "ltemplify.py" script can be used to convert existing LAMMPS -input script and data files into a single .lt file -(which includes both topology and force-field information - for a single molecule in your system). - -Example: - - ltemplify.py -name Mol file.in file.data > mol.lt - -This creates a template for a new type of molecule (named "Mol"), -consisting of all the atoms in the lammps files you included, -and saves this data in a single ttree file ("mol.lt"). -This file can be used with moltemplate (ttree) to -define large systems containing this molecule. - -""" - -import sys -try: - from .ttree_lex import * - from .lttree_styles import * -except (ImportError, SystemError, ValueError): - # not installed as a package - from ttree_lex import * - from lttree_styles import * - -g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' -g_version_str = '0.54.0' -g_date_str = '2017-10-03' - -def Intify(s): - if s.isdigit(): - return int(s) - elif s[0:2] == 'id': - return int(s[2:]) - elif s[0:4] == 'type': - return int(s[4:]) - else: - return s - - -def IsNumber(s): - try: - float(s) - return True - except (ValueError, TypeError): - return False - - -def StringToInterval(sel_str, slice_delim='*'): - # Split a string into 1-3 tokens using the slice_delim and convert to int. - # What a mess. I should rewrite this function - - i_slice = sel_str.find(slice_delim) - - if i_slice == -1: - a = sel_str - b = sel_str - c = '' - else: - a = sel_str[:i_slice] - bc = sel_str[i_slice + len(slice_delim):] - b = '' - c = '' - i_slice = bc.find(slice_delim) - if i_slice == -1: - b = bc - c = '' - else: - b = bc[:i_slice] - c = bc[i_slice + len(slice_delim):] - - if a == '': - a = None - elif a.isdigit(): - a = int(a) - else: - raise InputError('Error: invalid selection string \"' + - sel_str + '\"\n') - - if b == '': - b = None - elif b.isdigit(): - b = int(b) - else: - raise InputError('Error: invalid selection string \"' + - sel_str + '\"\n') - - if c == '': - c = None - elif c.isdigit(): - c = int(c) - else: - raise InputError('Error: invalid selection string \"' + - sel_str + '\"\n') - - if c == None: - return (a, b) - else: - return (a, b, c) - - -# Selections are simply lists of 2-tuples (pairs) - -def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '): - """ - This function converts a string such as "1*4 6 9*12 50*70*10" into - a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)] - In general, the of intervals has the form: - [(a1,b1), (a2,b2), (a3,b3), ... ] - - An atom is considered to belong to this selection - if it happens to lie within the closed interval [a,b] - for any pair of a,b values in the list of intervals. - If for a given pair a,b, either a or b is "None", then that a or b - value is not used to disqualify membership in the interval. - (Similar to -infinity or +infinity. In other words if a is set to None, - then to belong to the interval it is enough to be less than b.) - - """ - selection_list = [] - # tokens = sel_str.split(or_delim) <-- Not what we want when - # len(or_delim)>1 - tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False) - for token in tokens: - token = token.strip() - interval = StringToInterval(token, slice_delim) - - if len(interval) == 2: - # Normally, "interval" should be a tuple containing 2 entries - selection_list.append(interval) - else: - assert(len(interval) == 3) - # Handle 1000:2000:10 notation - # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000) - a = interval[0] - b = interval[1] - incr = interval[2] - i = a - while i <= b: - selection_list.append((i, i)) - i += incr - - return selection_list - - -def IntervalListToMinMax(interval_list): - min_a = None - max_b = None - for (a, b) in interval_list: - if ((not (type(a) is int)) or (not (type(b) is int))): - return None, None # only integer min/max makes sense. otherwise skip - - if (min_a == None) or (a < min_a): - min_a = a - if (max_b == None) or (b > max_b): - max_b = b - return min_a, max_b - - -def MergeIntervals(interval_list): - """ - A crude simple function that merges consecutive intervals in the list - whenever they overlap. (This function does not bother to compare - non-consecutive entries in the interval_list.) - - """ - i = 1 - while i < len(interval_list): - if ((interval_list[i - 1][1] == None) or - (interval_list[i - 1][1] + 1 >= interval_list[i][0])): - interval_list[i - 1] = (interval_list[i - 1] - [0], interval_list[i][1]) - del interval_list[i] - else: - i += 1 - - -def BelongsToSel(i, sel): - if (i == None) or (sel == None) or (len(sel) == 0): - # If the user has not specified a selection for this category, - # then by default all objects are accepted - return True - - elif (type(i) is str): - if i.isdigit(): - i = int(i) - else: - return True - - belongs = False - for interval in sel: - assert(len(interval) == 2) - if interval[0]: - if i >= interval[0]: - if (interval[1] == None) or (i <= interval[1]): - belongs = True - break - elif interval[1]: - if i <= interval[1]: - belongs = True - break - else: - # In that case, the user entered something like "*" - # which covers all possible numbers - belongs = True - break - - return belongs - - -def main(): - try: - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + '\n') - - non_empty_output = False - no_warnings = True - indent = 2 - cindent = 0 - atomid_selection = [] - atomtype_selection = [] - molid_selection = [] - mol_name = '' - - min_sel_atomid = None - min_sel_atomtype = None - min_sel_bondid = None - min_sel_bondtype = None - min_sel_angleid = None - min_sel_angletype = None - min_sel_dihedralid = None - min_sel_dihedraltype = None - min_sel_improperid = None - min_sel_impropertype = None - - max_sel_atomid = None - max_sel_atomtype = None - max_sel_bondid = None - max_sel_bondtype = None - max_sel_angleid = None - max_sel_angletype = None - max_sel_dihedralid = None - max_sel_dihedraltype = None - max_sel_improperid = None - max_sel_impropertype = None - - needed_atomids = set([]) - needed_atomtypes = set([]) - needed_molids = set([]) - needed_bondids = set([]) - needed_bondtypes = set([]) - needed_angleids = set([]) - needed_angletypes = set([]) - needed_dihedralids = set([]) - needed_dihedraltypes = set([]) - needed_improperids = set([]) - needed_impropertypes = set([]) - - min_needed_atomtype = None - max_needed_atomtype = None - min_needed_bondtype = None - max_needed_bondtype = None - min_needed_angletype = None - max_needed_angletype = None - min_needed_dihedraltype = None - max_needed_dihedraltype = None - min_needed_impropertype = None - max_needed_impropertype = None - - min_needed_atomid = None - max_needed_atomid = None - min_needed_molid = None - max_needed_molid = None - min_needed_bondid = None - max_needed_bondid = None - min_needed_angleid = None - max_needed_angleid = None - min_needed_dihedralid = None - max_needed_dihedralid = None - min_needed_improperid = None - max_needed_improperid = None - - # To process the selections, we need to know the atom style: - atom_style_undefined = True - - i_atomid = None - i_atomtype = None - i_molid = None - i_x = None - i_y = None - i_z = None - - l_in_init = [] - l_in_settings = [] - l_in_masses = [] - l_in_pair_coeffs = [] - l_in_bond_coeffs = [] - l_in_angle_coeffs = [] - l_in_dihedral_coeffs = [] - l_in_improper_coeffs = [] - l_in_group = [] - l_in_set = [] - l_in_set_static = [] - l_in_fix_shake = [] - l_in_fix_rigid = [] - l_in_fix_poems = [] - l_in_fix_qeq = [] - l_in_fix_qmmm = [] - l_data_masses = [] - l_data_bond_coeffs = [] - l_data_angle_coeffs = [] - l_data_dihedral_coeffs = [] - l_data_improper_coeffs = [] - l_data_pair_coeffs = [] - l_data_pairij_coeffs = [] - l_data_atoms = [] - l_data_velocities = [] - l_data_bonds = [] - l_data_angles = [] - l_data_dihedrals = [] - l_data_impropers = [] - - # class2 force fields - # l_in_bondbond_coeffs = [] <--not needed, included in l_in_angle_coeff - # l_in_bondangle_coeffs = [] <--not needed, included in l_in_angle_coeff - # l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - # l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - # l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - # l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - # l_in_bondbond13_coeffs = [] <--not needed, included in l_in_dihedral_coeff - # l_in_angleangle_coeffs = [] <--not needed, included in - # l_in_improper_coeff - l_data_bondbond_coeffs = [] - l_data_bondangle_coeffs = [] - l_data_middlebondtorsion_coeffs = [] - l_data_endbondtorsion_coeffs = [] - l_data_angletorsion_coeffs = [] - l_data_angleangletorsion_coeffs = [] - l_data_bondbond13_coeffs = [] - l_data_angleangle_coeffs = [] - - # non-point-like particles: - l_data_ellipsoids = [] - l_data_lines = [] - l_data_triangles = [] - - # automatic generation of bonded interactions by type: - l_data_angles_by_type = [] - l_data_dihedrals_by_type = [] - l_data_impropers_by_type = [] - - atoms_already_read = False - some_pair_coeffs_read = False - complained_atom_style_mismatch = False - infer_types_from_comments = False - remove_coeffs_from_data_file = True - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-columns': - if i + 1 >= len(argv): - raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted\n' - ' string which contains a space-delimited list of the names of\n' - ' of columns in the \"Atoms\" section of the LAMMPS data file.\n' - ' If the list contains the symbols:\n' - ' \"atom-ID\" or \"atomid\", they are interpreted\n' - ' as unique atom ID numbers, and columns named\n' - ' \"atom-type\" or \"atomtype\" are interpreted\n' - ' as atom types. Finally, columns named\n' - ' \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n' - ' are interpreted as unique molecule id numbers.\n' - 'Example:\n' - ' ' + - argv[ - i] + ' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n' - ' defines a custom atom_style containing the properties\n' - ' atom-ID atom-type q polarizability molecule-ID x y z\n' - ' Make sure you enclose the entire list in quotes.\n') - column_names = argv[i + 1].strip('\"\'').strip().split() - del argv[i:i + 2] - - elif (argv[i] == '-ignore-comments'): - infer_types_from_comments = False - del argv[i:i + 1] - - elif (argv[i] == '-infer-comments'): - infer_types_from_comments = True - del argv[i:i + 1] - - elif ((argv[i] == '-name') or - (argv[i] == '-molname') or - (argv[i] == '-molecule-name') or - (argv[i] == '-molecule_name')): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a a molecule type name.\n') - cindent = 2 - indent += cindent - mol_name = argv[i + 1] - del argv[i:i + 2] - - elif ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (or single quoted string which includes a space-separated\n' - ' list of column names).\n') - atom_style_undefined = False - column_names = AtomStyle2ColNames(argv[i + 1]) - if (argv[i + 1].strip().split()[0] in g_style_map): - l_in_init.append((' ' * indent) + - 'atom_style ' + argv[i + 1] + '\n') - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' ' + (' '.join(column_names)) + '\n') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid( - column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - if i_molid: - sys.stderr.write(' (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str( - i_atomtype + 1) + ', i_molid=' + str(i_molid + 1) + ')\n\n') - else: - sys.stderr.write(' (i_atomid=' + str(i_atomid + 1) + - ', i_atomtype=' + str(i_atomtype + 1) + ')\n') - del argv[i:i + 2] - - elif ((argv[i].lower() == '-id') or - #(argv[i].lower() == '-a') or - #(argv[i].lower() == '-atoms') or - (argv[i].lower() == '-atomid') or - #(argv[i].lower() == '-atomids') or - (argv[i].lower() == '-atom-id') - #(argv[i].lower() == '-atom-ids') or - #(argv[i].lower() == '-$atom') or - #(argv[i].lower() == '-$atoms') - ): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers\n' - ' (or strings). These identify the group of atoms you want to\n' - ' to include in the template you are creating.\n') - atomid_selection += LammpsSelectToIntervals(argv[i + 1]) - min_sel_atomid, max_sel_atomid = IntervalListToMinMax( - atomid_selection) - del argv[i:i + 2] - elif ((argv[i].lower() == '-datacoeffs') or - (argv[i].lower() == '-datacoeff') or - (argv[i].lower() == '-Coeff') or - (argv[i].lower() == '-Coeffs')): - remove_coeffs_from_data_file = False - del argv[i:i + 1] - elif ((argv[i].lower() == '-type') or - #(argv[i].lower() == '-t') or - (argv[i].lower() == '-atomtype') or - (argv[i].lower() == '-atom-type') - #(argv[i].lower() == '-atomtypes') or - #(argv[i].lower() == '-atom-types') or - #(argv[i].lower() == '-@atom') or - #(argv[i].lower() == '-@atoms') or - #(argv[i].lower() == '-@atomtype') or - #(argv[i].lower() == '-@atomtypes') - ): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of atom types you want to\n' - ' to include in the template you are creating.\n') - atomtype_selection += LammpsSelectToIntervals(argv[i + 1]) - min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax( - atomtype_selection) - del argv[i:i + 2] - elif ((argv[i].lower() == '-mol') or - #(argv[i].lower() == '-m') or - (argv[i].lower() == '-molid') or - #(argv[i].lower() == '-molids') or - (argv[i].lower() == '-mol-id') or - #(argv[i].lower() == '-mol-ids') or - #(argv[i].lower() == '-molecule') or - (argv[i].lower() == '-moleculeid') or - (argv[i].lower() == '-molecule-id') - #(argv[i].lower() == '-molecules') or - #(argv[i].lower() == '-molecule-ids') or - #(argv[i].lower() == '-$mol') or - #(argv[i].lower() == '-$molecule') - ): - if i + 1 >= len(argv): - sys.stderr.write('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of molecules you want to\n' - ' include in the template you are creating.\n') - molid_selection += LammpsSelectToIntervals(argv[i + 1]) - del argv[i:i + 2] - else: - i += 1 - - # We might need to parse the simulation boundary-box. - # If so, use these variables. (None means uninitialized.) - boundary_xlo = None - boundary_xhi = None - boundary_ylo = None - boundary_yhi = None - boundary_zlo = None - boundary_zhi = None - boundary_xy = None - boundary_yz = None - boundary_xz = None - - # atom type names - atomtypes_name2int = {} - atomtypes_int2name = {} - # atomids_name2int = {} not needed - atomids_int2name = {} - atomids_by_type = {} - - if atom_style_undefined: - # The default atom_style is "full" - column_names = AtomStyle2ColNames('full') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - #--------------------------------------------------------- - #-- The remaining arguments are files that the user wants - #-- us to read and convert. It is typical to have - #-- multiple input files, because LAMMPS users often - #-- store their force field parameters in either the LAMMPS - #-- data files and input script files, or both. - #-- We want to search all of the LAMMPS input files in - #-- order to make sure we extracted all the force field - #-- parameters (coeff commands). - #--------------------------------------------------------- - - for i_arg in range(1, len(argv)): - fname = argv[i_arg] - try: - lammps_file = open(fname, 'r') - except IOError: - raise InputError('Error: unrecognized argument (\"' + fname + '\"),\n' - ' OR unable to open file:\n' - '\n' - ' \"' + fname + '\"\n' - ' for reading.\n' - '\n' - ' (If you were not trying to open a file with this name,\n' - ' then there is a problem in your argument list.)\n') - - sys.stderr.write('reading file \"' + fname + '\"\n') - - atomid2type = {} - atomid2mol = {} - data_file_header_names = set(['LAMMPS Description', - 'Atoms', 'Masses', 'Velocities', 'Bonds', - 'Angles', 'Dihedrals', 'Impropers', - 'Pair Coeffs', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - # class2 force fields: - 'BondBond Coeffs', 'BondAngle Coeffs', - 'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs', - 'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs', - 'BondBond13 Coeffs', - 'AngleAngle Coeffs', - # non-point-like particles: - 'Ellipsoids', 'Triangles', 'Lines', - # specifying bonded interactions by type: - 'Angles By Type', 'Dihedrals By Type', 'Impropers By Type' - ]) - - lex = LineLex(lammps_file, fname) - lex.source_triggers = set(['include', 'import']) - # set up lex to accept most characters in file names: - lex.wordterminators = '(){}' + lex.whitespace - # set up lex to understand the "include" statement: - lex.source = 'include' - lex.escape = '\\' - - while lex: - infile = lex.infile - lineno = lex.lineno - line = lex.ReadLine() - if (lex.infile != infile): - infile = lex.infile - lineno = lex.lineno - - #sys.stderr.write(' processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n') - - if line == '': - break - - tokens = line.strip().split() - if (len(tokens) > 0): - if ((tokens[0] == 'atom_style') and - atom_style_undefined): - - sys.stderr.write( - ' Atom Style found. Processing: \"' + line.strip() + '\"\n') - if atoms_already_read: - raise InputError('Error: The file containing the \"atom_style\" command must\n' - ' come before the data file in the argument list.\n' - ' (The templify program needs to know the atom style before reading\n' - ' the data file. Either change the order of arguments so that the\n' - ' LAMMPS input script file is processed before the data file, or use\n' - ' the \"-atom_style\" command line argument to specify the atom_style.)\n') - - column_names = AtomStyle2ColNames(line.split()[1]) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid( - column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' ' + (' '.join(column_names)) + '\n') - if i_molid: - sys.stderr.write(' (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str( - i_atomtype + 1) + ', i_molid=' + str(i_molid + 1) + ')\n\n') - else: - sys.stderr.write( - ' (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str(i_atomtype + 1) + ')\n\n') - l_in_init.append((' ' * indent) + line.lstrip()) - - elif (tokens[0] in set(['units', - 'angle_style', - 'bond_style', - 'dihedral_style', - 'improper_style', - 'min_style', - 'pair_style', - 'pair_modify', - 'special_bonds', - 'kspace_style', - 'kspace_modify'])): - l_in_init.append((' ' * indent) + line.lstrip()) - - # if (line.strip() == 'LAMMPS Description'): - # sys.stderr.write(' reading \"'+line.strip()+'\"\n') - # # skip over this section - # while lex: - # line = lex.ReadLine() - # if line.strip() in data_file_header_names: - # lex.push_raw_text(line) # <- Save line for later - # break - - elif (line.strip() == 'Atoms'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - atoms_already_read = True - - # Before attempting to read atomic coordinates, first find - # the lattice vectors of the simulation's boundary box: - # Why do we care about the Simulation Boundary? - # Some LAMMPS data files store atomic coordinates in a - # complex format with 6 numbers, 3 floats, and 3 integers. - # The 3 floats are x,y,z coordinates. Any additional numbers - # following these are integers which tell LAMMPS which cell - # the particle belongs to, (in case it has wandered out of - # the original periodic boundary box). In order to find - # the true location of the particle, we need to offset that - # particle's position with the unit-cell lattice vectors: - # avec, bvec, cvec (or multiples thereof) - # avec, bvec, cvec are the axis of the parallelepiped which - # define the simulation's boundary. They are described here: - # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - if ((boundary_xlo == None) or (boundary_xhi == None) or - (boundary_ylo == None) or (boundary_yhi == None) or - (boundary_zlo == None) or (boundary_zhi == None)): - - raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n' - ' place. At the beginning of the file, you need to specify the box size:\n' - ' xlo xhi ylo yhi zlo zhi (and xy xz yz if triclinic)\n' - ' These numbers should appear BEFORE the other sections in the data file\n' - ' (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n' - '\n' - ' Use this format (example):\n' - ' -100.0 100.0 xhi xlo\n' - ' 0.0 200.0 yhi ylo\n' - ' -25.0 50.0 zhi zlo\n' - '\n' - 'For details, see http://lammps.sandia.gov/doc/read_data.html\n' - '\n' - ' (NOTE: If the atom coordinates are NOT followed by integers, then\n' - ' these numbers are all ignored, however you must still specify\n' - ' xlo, xhi, ylo, yhi, zlo, zhi. You can set them all to 0.0.)\n') - - if not (boundary_xy and boundary_yz and boundary_xz): - # Then use a simple rectangular boundary box: - avec = (boundary_xhi - boundary_xlo, 0.0, 0.0) - bvec = (0.0, boundary_yhi - boundary_ylo, 0.0) - cvec = (0.0, 0.0, boundary_zhi - boundary_zlo) - else: - # Triclinic geometry in LAMMPS is explained here: - # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - # http://lammps.sandia.gov/doc/read_data.html - avec = (boundary_xhi - boundary_xlo, 0.0, 0.0) - bvec = (boundary_xy, boundary_yhi - boundary_ylo, 0.0) - cvec = (boundary_xz, boundary_yz, - boundary_zhi - boundary_zlo) - - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if ((len(tokens) <= i_atomid) or - (len(tokens) <= i_atomtype) or - ((i_molid != None) and - (len(tokens) <= i_molid))): - raise InputError('Error: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - elif ((len(tokens) != len(column_names)) and - (len(tokens) != len(column_names) + 3) and - (not complained_atom_style_mismatch)): - complained_atom_style_mismatch = True - sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - # this is not a very serious warning. - # no_warnings = False <--no need. commenting - # out - - atomid = Intify(tokens[i_atomid]) - atomtype = Intify(tokens[i_atomtype]) - - molid = None - if i_molid: - molid = Intify(tokens[i_molid]) - - atomid2type[atomid] = atomtype - if i_molid: - atomid2mol[atomid] = molid - - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - - tokens[i_atomid] = '$atom:id' + \ - tokens[i_atomid] - #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid] - # fill atomtype_int2str[] with a default name (change later): - #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype] - atomtype_name = 'type' + tokens[i_atomtype] - atomtypes_int2name[atomtype] = atomtype_name - tokens[i_atomtype] = '@atom:' + atomtype_name - - # Interpreting unit-cell counters - # If present, then unit-cell "flags" must be - # added to the x,y,z coordinates. - # - # For more details on unit-cell "flags", see: - # http://lammps.sandia.gov/doc/read_data.html - # "In the data file, atom lines (all lines or - # none of them) can optionally list 3 trailing - # integer values (nx,ny,nz), which are used to - # initialize the atom’s image flags. - # If nx,ny,nz values are not listed in the - # data file, LAMMPS initializes them to 0. - # Note that the image flags are immediately - # updated if an atom’s coordinates need to - # wrapped back into the simulation box." - - if (len(tokens) == len(column_names) + 3): - nx = int(tokens[-3]) - ny = int(tokens[-2]) - nz = int(tokens[-1]) - x = float( - tokens[i_x]) + nx * avec[0] + ny * bvec[0] + nz * cvec[0] - y = float( - tokens[i_y]) + nx * avec[1] + ny * bvec[1] + nz * cvec[1] - z = float( - tokens[i_z]) + nx * avec[2] + ny * bvec[2] + nz * cvec[2] - tokens[i_x] = str(x) - tokens[i_y] = str(y) - tokens[i_z] = str(z) - # Now get rid of them: - del tokens[-3:] - - # I can't use atomids_int2name or atomtypes_int2name yet - # because they probably have not been defined yet. - # (Instead assign these names in a later pass.) - - if i_molid: - tokens[i_molid] = '$mol:id' + \ - tokens[i_molid] - l_data_atoms.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - needed_atomids.add(atomid) - - needed_atomtypes.add(atomtype) - # Not all atom_styles have molids. - # Check for this before adding. - if molid != None: - needed_molids.add(molid) - - for atomtype in needed_atomtypes: - assert(type(atomtype) is int) - if ((min_needed_atomtype == None) or - (min_needed_atomtype > atomtype)): - min_needed_atomtype = atomtype - if ((max_needed_atomtype == None) or - (max_needed_atomtype < atomtype)): - max_needed_atomtype = atomtype - - for atomid in needed_atomids: - assert(type(atomid) is int) - if ((min_needed_atomid == None) or - (min_needed_atomid > atomid)): - min_needed_atomid = atomid - if ((max_needed_atomid == None) or - (max_needed_atomid < atomid)): - max_needed_atomid = atomid - for molid in needed_molids: - assert(type(molid) is int) - if ((min_needed_molid == None) or - (min_needed_molid > molid)): - min_needed_molid = molid - if ((max_needed_molid == None) or - (max_needed_molid < molid)): - max_needed_molid = molid - - elif (line.strip() == 'Masses'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - # Read the next line of text but don't skip comments - comment_char_backup = lex.commenters - lex.commenters = '' - line = lex.ReadLine() - lex.commenters = comment_char_backup - - comment_text = '' - ic = line.find('#') - if ic != -1: - line = line[:ic] - comment_text = line[ic + 1:].strip() - line = line.rstrip() - - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - - tokens = line.strip().split() - if len(tokens) > 0: - atomtype = Intify(tokens[0]) - atomtype_name = str(atomtype) - - if comment_text != '': - comment_tokens = comment_text.split() - # Assume the first word after the # is the atom - # type name - atomtype_name = comment_tokens[0] - - if BelongsToSel(atomtype, atomtype_selection): - #tokens[0] = '@atom:type'+tokens[0] - l_data_masses.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - # infer atom type names from comment strings? - if infer_types_from_comments: - if atomtype_name in atomtypes_name2int: - raise InputError('Error: duplicate atom type names in mass section: \"' + atomtype_name + '\"\n' - ' (By default ' + g_program_name + - ' attempts to infer atom type names from\n' - ' comments which appear in the \"Masses\" section of your data file.)\n' - ' You can avoid this error by adding the \"-ignore-comments\" argument.\n') - atomtypes_name2int[ - atomtype_name] = atomtype - atomtypes_int2name[ - atomtype] = atomtype_name - else: - atomtypes_int2name[ - atomtype] = 'type' + str(atomtype) - - elif (line.strip() == 'Velocities'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_velocities.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - # non-point-like-particles: - elif (line.strip() == 'Ellipsoids'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_ellipsoids.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (line.strip() == 'Lines'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_lines.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (line.strip() == 'Triangles'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_triangles.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Bonds'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 4): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Bonds section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$bond:id'+tokens[0] - #tokens[1] = '@bond:type'+tokens[1] - atomids = [None, None] - atomtypes = [None, None] - molids = [None, None] - in_selections = True - some_in_selection = False - for n in range(0, 2): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_bonds.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS BONDS\n') - sys.stderr.write( - ' (between atom ids: ') - - for n in range(0, 2): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected are bonded\n' - ' to other atoms you didn\'t select.\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Angles'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line == '': - break - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 5): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Angles section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$angle:id'+tokens[0] - #tokens[1] = '@angle:type'+tokens[1] - atomids = [None, None, None] - atomtypes = [None, None, None] - molids = [None, None, None] - in_selections = True - some_in_selection = False - for n in range(0, 3): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_angles.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS ANGLES\n') - sys.stderr.write( - ' (between atom ids: ') - for n in range(0, 3): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 3-body \"Angle\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Dihedrals'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Dihedrals section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$dihedral:id'+tokens[0] - #tokens[1] = '@dihedral:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0, 4): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_dihedrals.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS DIHEDRALS\n') - sys.stderr.write( - ' (between atom ids: ') - for n in range(0, 4): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Dihedral\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Impropers'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Impropers section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$improper:id'+tokens[0] - #tokens[1] = '@improper:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0, 4): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_impropers.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS IMPROPERS\n') - sys.stderr.write( - ' (between atom ids: ') - for n in range(0, 4): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Improper\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Bond Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@bond:type'+tokens[0] - l_data_bond_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Angle Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_angle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Dihedral Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_dihedral_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Improper Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_improper_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Pair Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"' + line.strip() + '\"\n') - atomtype_i_str = tokens[0] - if '*' in atomtype_i_str: - raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n' - ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"Pair Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - if ((not i) or - BelongsToSel(i, atomtype_selection)): - i_str = '@atom:type' + str(i) - tokens[0] = i_str - l_data_pair_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'PairIJ Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"' + line.strip() + '\"\n') - atomtype_i_str = tokens[0] - atomtype_j_str = tokens[1] - if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n' - ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"PairIJ Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - j = int(atomtype_j_str) - if (((not i) or BelongsToSel(i, atomtype_selection)) and - ((not j) or BelongsToSel(j, atomtype_selection))): - i_str = '@atom:type' + str(i) - j_str = '@atom:type' + str(j) - tokens[0] = i_str - tokens[1] = j_str - l_data_pair_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'pair_coeff'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical pair_coeff command:\n' - ' \"' + line.strip() + '\"\n') - l_in_pair_coeffs.append(' ' * indent + line.strip()) - - elif (tokens[0] == 'mass'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical \"mass\" command:\n' - ' \"' + line.strip() + '\"\n') - l_in_masses.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'bond_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical bond_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@bond:type'+tokens[1] - l_in_bond_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'angle_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical angle_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@angle:type'+tokens[1] - l_in_angle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'dihedral_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical dihedral_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@dihedral:type'+tokens[1] - l_in_dihedral_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[0] == 'improper_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical improper_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@improper:type'+tokens[1] - l_in_improper_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - # -- class2 force fields -- - elif (line.strip() == 'BondBond Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_bondbond_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'BondAngle Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_bondangle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'MiddleBondTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_middlebondtorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'EndBondTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_endbondtorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'AngleTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_angletorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'AngleAngleTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_angleangletorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'BondBond13 Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_bondbond13_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'AngleAngle Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_angleangle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Angles By Type'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@angle:type' + tokens[0] - l_data_angles_by_type.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Dihedrals By Type'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type' + tokens[0] - l_data_dihedrals_by_type.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Impropers By Type'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@improper:type' + tokens[0] - l_data_impropers_by_type.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - # Figure out the size of the simulation box boundary: - elif ((len(tokens) == 4) and - (tokens[2] == 'xlo') and - (tokens[3] == 'xhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_xlo = float(tokens[0]) - boundary_xhi = float(tokens[1]) - - elif ((len(tokens) == 4) and - (tokens[2] == 'ylo') and - (tokens[3] == 'yhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_ylo = float(tokens[0]) - boundary_yhi = float(tokens[1]) - - elif ((len(tokens) == 4) and - (tokens[2] == 'zlo') and - (tokens[3] == 'zhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_zlo = float(tokens[0]) - boundary_zhi = float(tokens[1]) - - elif ((len(tokens) == 6) and - (tokens[3] == 'xy') and - (tokens[4] == 'xz') and - (tokens[5] == 'yz') and - IsNumber(tokens[0]) and - IsNumber(tokens[1]) and - IsNumber(tokens[2])): - boundary_xy = float(tokens[0]) - boundary_xz = float(tokens[1]) - boundary_yz = float(tokens[2]) - - elif (tokens[0] == 'group'): - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical group command:\n' - ' \"' + line.strip() + '\"\n') - l_in_group.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'set'): - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical set command:\n' - ' \"' + line.strip() + '\"\n') - l_in_set.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif ((tokens[0] == 'fix') and (len(tokens) >= 4)): - if (tokens[3].find('rigid') == 0): - if (len(tokens) < 6): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_rigid.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('shake') == 0): - if (len(tokens) < 7): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_shake.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('poems') == 0): - if (len(tokens) < 4): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_poems.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('qeq') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_qeq.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('qmmm') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_qmmm.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('restrain') == 0): - sys.stderr('WARNING: fix \"' + tokens[3] + '\" commands are NOT understood by ' + g_program_name + '.\n' - ' If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n' - ' (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n' - ' Ignoring line \"' + line.strip() + '\"\n') - - else: - sys.stderr.write(' Ignoring line \"' + - line.strip() + '\"\n') - - sys.stderr.write('\n\n') - - sys.stderr.write(' processing \"Atoms\" section (') - - # post-processing: - - if len(l_data_masses) == 0: - infer_types_from_comments = False - - # Pass 1 through l_data_atoms: - # Now do a second-pass throught the "l_data_atoms" section, and - # finish dealing with "infer_types_from_comments". - # During this pass, peplace the atomtype names and atomid names with - # atom type names which were inferred from comments read earlier. - - sys.stderr.write('pass1') - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - - if infer_types_from_comments: - atomtype = tokens[i_atomtype] - # remove the "@atom:" prefix (we will put it back later) - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - # convert to an integer - atomtype = Intify(atomtype) - atomtype_name = atomtypes_int2name[atomtype] - if atomtype in atomids_by_type: - l_atomids = atomids_by_type[atomtype] - prev_count = len(l_atomids) - # lookup the most recently added atom of this type: - #prev_atomid_name = l_atomids[-1] - #ic = prev_atomid_name.rfind('_') - #prev_count = int(prev_atomid_name[ic+1:]) - atomid_name = atomtype_name + '_' + str(prev_count + 1) - atomids_by_type[atomtype].append(atomid) - else: - atomids_by_type[atomtype] = [atomid] - atomid_name = atomtype_name + '_1' - atomids_int2name[atomid] = atomid_name - #atomids_name2str[atomid_name] = atomid - else: - atomids_int2name[atomid] = 'id' + str(atomid) - - sys.stderr.write(', pass2') - # Pass 2: If any atom types only appear once, simplify their atomid names. - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - - # remove the "@atom:" prefix (we will put it back later) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - if infer_types_from_comments: - if len(atomids_by_type[atomtype]) == 1: - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - atomid = Intify(atomid) - atomtype_name = atomtypes_int2name[atomtype] - atomids_int2name[atomid] = atomtype_name - - sys.stderr.write(', pass3') - # Pass 3: substitute the atomid names and atom type names into l_data_atoms - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - tokens = l_data_atoms[i].split() - tokens[i_atomid] = '$atom:' + atomids_int2name[atomid] - tokens[i_atomtype] = '@atom:' + atomtypes_int2name[atomtype] - l_data_atoms[i] = (' ' * indent) + (' '.join(tokens) + '\n') - sys.stderr.write(')\n') - - if len(l_data_atoms) == 0: - raise InputError('Error(' + g_program_name + '): You have no atoms in you selection!\n' - '\n' - ' Either you have chosen a set of atoms, molecules, or atom types which\n' - ' does not exist, or there is a problem with (the format of) your\n' - ' arguments. Check the documentation and examples.\n') - - # --- Now delete items that were not selected from the other lists --- - - # --- MASSES --- - - # delete masses for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_masses): - line = l_data_masses[i_line] - tokens = line.strip().split() - atomtype = Intify(tokens[0]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del l_data_masses[i_line] - else: - atomtype_name = atomtypes_int2name[atomtype] - tokens[0] = '@atom:' + atomtype_name - l_data_masses[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- PAIR COEFFS --- - - # delete data_pair_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pair_coeffs): - line = l_data_pair_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon = tokens[0].split(':') - assert(len(split_colon) == 2) - atomtype = Intify(split_colon[1]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del l_data_pair_coeffs[i_line] - else: - i_line += 1 - - # delete data_pairij_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pairij_coeffs): - line = l_data_pairij_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon_I = tokens[0].split(':') - assert(len(split_colon_I) == 2) - atomtype_I = Intify(split_colon_I[1]) - split_colon_J = tokens[1].split(':') - assert(len(split_colon_J) == 2) - atomtype_J = Intify(split_colon_J[1]) - if (((not (atomtype_I in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_I, atomtype_selection)))) - or - ((not (atomtype_J in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_J, atomtype_selection))))): - del l_data_pairij_coeffs[i_line] - else: - i_line += 1 - - # delete in_pair_coeffs for atom we don't care about anymore: - i_line = 0 - while i_line < len(l_in_pair_coeffs): - line = l_in_pair_coeffs[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - atomtype_j_str = tokens[2] - # if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - assert((type(i_a) is int) and (type(i_b) is int)) - - i_a_final = None - i_b_final = None - - for i in range(i_a, i_b + 1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b + 1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - - # if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - if ('*' in atomtype_j_str): - atomtype_j_tokens = atomtype_j_str.split('*') - - if atomtype_j_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - j_a = min_sel_atomtype - else: - j_a = min_needed_atomtype - else: - j_a = Intify(atomtype_j_tokens[0]) - - if atomtype_j_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - j_b = max_sel_atomtype - else: - j_b = max_needed_atomtype - else: - j_b = Intify(atomtype_j_tokens[1]) - - else: - j_a = j_b = Intify(atomtype_j_str) - - j_a_final = None - j_b_final = None - for j in range(j_a, j_b + 1): - if ((j in needed_atomtypes) or (min_sel_atomtype <= j)): - j_a_final = j - break - for j in reversed(range(j_a, j_b + 1)): - if ((j in needed_atomtypes) or (max_sel_atomtype >= j)): - j_b_final = j - break - - # if j_a_final and j_b_final: - # if j_a_final == j_b_final: - # j_str = '@atom:type'+str(j_a_final) - # tokens[1] = j_str - # else: - # j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}' - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del l_in_pair_coeffs[i_line] - elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - del l_in_pair_coeffs[i_line] - for i in range(i_a_final, i_b_final + 1): - for j in range(j_a_final, j_b_final + 1): - if j >= i: - #tokens[1] = '@atom:type'+str(i) - #tokens[2] = '@atom:type'+str(j) - tokens[1] = '@atom:' + atomtypes_int2name[i] - tokens[2] = '@atom:' + atomtypes_int2name[j] - l_in_pair_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - #tokens[1] = '@atom:type'+tokens[1] - #tokens[2] = '@atom:type'+tokens[2] - tokens[1] = '@atom:' + atomtypes_int2name[int(tokens[1])] - tokens[2] = '@atom:' + atomtypes_int2name[int(tokens[2])] - l_in_pair_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # delete mass commands for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_in_masses): - line = l_in_masses[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - # if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - i_a_final = None - i_b_final = None - for i in range(i_a, i_b + 1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b + 1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - # if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del l_in_masses[i_line] - elif ('*' in atomtype_i_str): - del l_in_masses[i_line] - for i in range(i_a_final, i_b_final + 1): - #tokens[1] = '@atom:type'+str(i) - tokens[1] = '@atom:' + atomtypes_int2name[i] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses.insert(i_line, (' ' * indent) + - (' '.join(tokens) + '\n')) - i_line += 1 - else: - assert(i_a == i_b) - #tokens[1] = '@atom:type'+str(i_a) - tokens[1] = '@atom:' + atomtypes_int2name[i_a] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- BONDS AND BOND COEFFS --- - - # delete lines from data_bonds if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_bonds): - line = l_data_bonds[i_line] - tokens = line.strip().split() - assert(len(tokens) == 4) - - bondid = Intify(tokens[0]) - bondtype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$bond:id' + str(bondid) - tokens[1] = '@bond:type' + str(bondtype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - needed_bondids.add(bondid) - needed_bondtypes.add(bondtype) - l_data_bonds[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_bonds[i_line] - - # delete data_bond_coeffs for bondtypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bond_coeffs): - line = l_data_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype = Intify(tokens[0]) - if (not (bondtype in needed_bondtypes)): - del l_data_bond_coeffs[i_line] - else: - tokens[0] = '@bond:type' + str(bondtype) - l_data_bond_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # delete in_bond_coeffs for bondtypes we don't care about anymore: - for bondtype in needed_bondtypes: - assert(type(bondtype) is int) - if ((min_needed_bondtype == None) or - (min_needed_bondtype > bondtype)): - min_needed_bondtype = bondtype - if ((max_needed_bondtype == None) or - (max_needed_bondtype < bondtype)): - max_needed_bondtype = bondtype - for bondid in needed_bondids: - assert(type(bondid) is int) - if ((min_needed_bondid == None) or - (min_needed_bondid > bondid)): - min_needed_bondid = bondid - if ((max_needed_bondid == None) or - (max_needed_bondid < bondid)): - max_needed_bondid = bondid - - i_line = 0 - while i_line < len(l_in_bond_coeffs): - line = l_in_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype_str = tokens[1] - - if ('*' in bondtype_str): - bondtype_tokens = bondtype_str.split('*') - - if bondtype_tokens[0] == '': - i_a = min_needed_bondtype - else: - i_a = Intify(bondtype_tokens[0]) - - if bondtype_tokens[1] == '': - i_b = max_needed_bondtype - else: - i_b = Intify(bondtype_tokens[1]) - - else: - i_a = Intify(bondtype_str) - i_b = i_a - - if i_a < min_needed_bondtype: - i_a = min_needed_bondtype - if i_b > max_needed_bondtype: - i_b = max_needed_bondtype - - # if i_a == i_b: - # i_str = '@bond:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}' - - if ('*' in bondtype_str): - del l_in_bond_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_bondtypes): - tokens[1] = '@bond:type' + str(i) - l_in_bond_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of bond types in data file is not consistent with the\n' - ' number of bond types you have define bond_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_bondtypes): - tokens[1] = '@bond:type' + str(i_a) - l_in_bond_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_bond_coeffs[i_line] - - # --- ANGLES AND ANGLE COEFFS --- - - # delete lines from data_angles if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_angles): - line = l_data_angles[i_line] - tokens = line.strip().split() - assert(len(tokens) == 5) - - angleid = Intify(tokens[0]) - angletype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$angle:id' + str(angleid) - tokens[1] = '@angle:type' + str(angletype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - tokens[4] = '$atom:' + atomids_int2name[atomid3] - needed_angleids.add(angleid) - needed_angletypes.add(angletype) - l_data_angles[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_angles[i_line] - - # delete data_angle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angle_coeffs): - line = l_data_angle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_angle_coeffs[i_line] - else: - tokens[0] = '@angle:type' + str(angletype) - l_data_angle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for BondBond and BondAngle Coeffs: - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands, - # etc..., so we dont have to worry about l_in_bondbond_coeffs,... - # delete data_bondbond_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondbond_coeffs): - line = l_data_bondbond_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondbond_coeffs[i_line] - else: - tokens[0] = '@angle:type' + str(angletype) - l_data_bondbond_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_bondangle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondangle_coeffs): - line = l_data_bondangle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondangle_coeffs[i_line] - else: - tokens[0] = '@angle:type' + str(angletype) - l_data_bondangle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # --- end of class2specific ---- - - # delete in_angle_coeffs for angletypes we don't care about anymore: - for angletype in needed_angletypes: - assert(type(angletype) is int) - if ((min_needed_angletype == None) or - (min_needed_angletype > angletype)): - min_needed_angletype = angletype - if ((max_needed_angletype == None) or - (max_needed_angletype < angletype)): - max_needed_angletype = angletype - for angleid in needed_angleids: - assert(type(angleid) is int) - if ((min_needed_angleid == None) or - (min_needed_angleid > angleid)): - min_needed_angleid = angleid - if ((max_needed_angleid == None) or - (max_needed_angleid < angleid)): - max_needed_angleid = angleid - - i_line = 0 - while i_line < len(l_in_angle_coeffs): - line = l_in_angle_coeffs[i_line] - tokens = line.strip().split() - angletype_str = tokens[1] - - if ('*' in angletype_str): - angletype_tokens = angletype_str.split('*') - - if angletype_tokens[0] == '': - i_a = min_needed_angletype - else: - i_a = Intify(angletype_tokens[0]) - - if angletype_tokens[1] == '': - i_b = max_needed_angletype - else: - i_b = Intify(angletype_tokens[1]) - - else: - i_a = i_b = Intify(angletype_str) - - if i_a < min_needed_angletype: - i_a = min_needed_angletype - if i_b > max_needed_angletype: - i_b = max_needed_angletype - - # if i_a == i_b: - # i_str = '@angle:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}' - - if ('*' in angletype_str): - del l_in_angle_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_angletypes): - tokens[1] = '@angle:type' + str(i) - l_in_angle_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of angle types in data file is not consistent with the\n' - ' number of angle types you have define angle_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_angletypes): - tokens[1] = '@angle:type' + str(i_a) - l_in_angle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_angle_coeffs[i_line] - - # --- DIHEDRALS AND DIHEDRAL COEFFS --- - - # delete lines from data_dihedrals if they involve atoms we don't care - # about - i_line = 0 - while i_line < len(l_data_dihedrals): - line = l_data_dihedrals[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - dihedralid = Intify(tokens[0]) - dihedraltype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$dihedral:id' + str(dihedralid) - tokens[1] = '@dihedral:type' + str(dihedraltype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - tokens[4] = '$atom:' + atomids_int2name[atomid3] - tokens[5] = '$atom:' + atomids_int2name[atomid4] - - needed_dihedralids.add(dihedralid) - needed_dihedraltypes.add(dihedraltype) - l_data_dihedrals[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_dihedrals[i_line] - - # delete data_dihedral_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_dihedral_coeffs): - line = l_data_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_dihedral_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_dihedral_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion, - # AngleAngleTorsion, and BondBond13 Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_middlebondtorsion_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care - # about anymore: - i_line = 0 - while i_line < len(l_data_middlebondtorsion_coeffs): - line = l_data_middlebondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_middlebondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_middlebondtorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_endbondtorsion_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_endbondtorsion_coeffs): - line = l_data_endbondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_endbondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_endbondtorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_angletorsion_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_angletorsion_coeffs): - line = l_data_angletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_angletorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_angleangletorsion_coeffs for dihedraltypes we don't care - # about anymore: - i_line = 0 - while i_line < len(l_data_angleangletorsion_coeffs): - line = l_data_angleangletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angleangletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_angleangletorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_bondbond13_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_bondbond13_coeffs): - line = l_data_bondbond13_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_bondbond13_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_bondbond13_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # --- end of class2specific ---- - - # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore: - for dihedraltype in needed_dihedraltypes: - assert(type(dihedraltype) is int) - if ((min_needed_dihedraltype == None) or - (min_needed_dihedraltype > dihedraltype)): - min_needed_dihedraltype = dihedraltype - if ((max_needed_dihedraltype == None) or - (max_needed_dihedraltype < dihedraltype)): - max_needed_dihedraltype = dihedraltype - for dihedralid in needed_dihedralids: - assert(type(dihedralid) is int) - if ((min_needed_dihedralid == None) or - (min_needed_dihedralid > dihedralid)): - min_needed_dihedralid = dihedralid - if ((max_needed_dihedralid == None) or - (max_needed_dihedralid < dihedralid)): - max_needed_dihedralid = dihedralid - - i_line = 0 - while i_line < len(l_in_dihedral_coeffs): - line = l_in_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype_str = tokens[1] - - if ('*' in dihedraltype_str): - dihedraltype_tokens = dihedraltype_str.split('*') - - if dihedraltype_tokens[0] == '': - i_a = min_needed_dihedraltype - else: - i_a = Intify(dihedraltype_tokens[0]) - - if dihedraltype_tokens[1] == '': - i_b = max_needed_dihedraltype - else: - i_b = Intify(dihedraltype_tokens[1]) - - else: - i_a = i_b = Intify(dihedraltype_str) - - if i_a < min_needed_dihedraltype: - i_a = min_needed_dihedraltype - if i_b > max_needed_dihedraltype: - i_b = max_needed_dihedraltype - - # if i_a == i_b: - # i_str = '@dihedral:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}' - - if ('*' in dihedraltype_str): - del l_in_dihedral_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_dihedraltypes): - tokens[1] = '@dihedral:type' + str(i) - l_in_dihedral_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of dihedral types in data file is not consistent with the\n' - ' number of dihedral types you have define dihedral_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_dihedraltypes): - tokens[1] = '@dihedral:type' + str(i_a) - l_in_dihedral_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_dihedral_coeffs[i_line] - - # --- IMPROPERS AND IMPROPER COEFFS --- - - # delete lines from data_impropers if they involve atoms we don't care - # about - i_line = 0 - while i_line < len(l_data_impropers): - line = l_data_impropers[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - improperid = Intify(tokens[0]) - impropertype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$improper:id' + str(improperid) - tokens[1] = '@improper:type' + str(impropertype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - tokens[4] = '$atom:' + atomids_int2name[atomid3] - tokens[5] = '$atom:' + atomids_int2name[atomid4] - - needed_improperids.add(improperid) - needed_impropertypes.add(impropertype) - l_data_impropers[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_impropers[i_line] - - # delete data_improper_coeffs for impropertypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_improper_coeffs): - line = l_data_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_improper_coeffs[i_line] - else: - tokens[0] = '@improper:type' + str(impropertype) - l_data_improper_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for AngleAngle Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "angleangle_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_angleangle_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore: - # delete data_angleangle_coeffs for impropertypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_angleangle_coeffs): - line = l_data_angleangle_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_angleangle_coeffs[i_line] - else: - tokens[0] = '@improper:type' + str(impropertype) - l_data_angleangle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # --- end of class2specific ---- - - # delete in_improper_coeffs for impropertypes we don't care about anymore: - for impropertype in needed_impropertypes: - assert(type(impropertype) is int) - if ((min_needed_impropertype == None) or - (min_needed_impropertype > impropertype)): - min_needed_impropertype = impropertype - if ((max_needed_impropertype == None) or - (max_needed_impropertype < impropertype)): - max_needed_impropertype = impropertype - for improperid in needed_improperids: - assert(type(improperid) is int) - if ((min_needed_improperid == None) or - (min_needed_improperid > improperid)): - min_needed_improperid = improperid - if ((max_needed_improperid == None) or - (max_needed_improperid < improperid)): - max_needed_improperid = improperid - - i_line = 0 - while i_line < len(l_in_improper_coeffs): - line = l_in_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype_str = tokens[1] - - if ('*' in impropertype_str): - impropertype_tokens = impropertype_str.split('*') - - if impropertype_tokens[0] == '': - i_a = min_needed_impropertype - else: - i_a = Intify(impropertype_tokens[0]) - - if impropertype_tokens[1] == '': - i_b = max_needed_impropertype - else: - i_b = Intify(impropertype_tokens[1]) - - else: - i_a = i_b = Intify(impropertype_str) - - if i_a < min_needed_impropertype: - i_a = min_needed_impropertype - if i_b > max_needed_impropertype: - i_b = max_needed_impropertype - - # if i_a == i_b: - # i_str = '@improper:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}' - - if ('*' in impropertype_str): - del l_in_improper_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_impropertypes): - tokens[1] = '@improper:type' + str(i) - l_in_improper_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of improper types in data file is not consistent with the\n' - ' number of improper types you have define improper_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_impropertypes): - tokens[1] = '@improper:type' + str(i_a) - l_in_improper_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_improper_coeffs[i_line] - - # --- GROUPS --- - - # Now parse through all of the "group" commands and try and figure - # out if any of these groups contain any of the atoms we are keeping. - # If so, then save the group and write it out. - # (I hate trying to parse this kind of text.) - - # if len(l_in_group) > 0: - # sys.stderr.write('\n' - # ' --groups-- Attempting to parse \"group\" commands.\n' - # ' This may cause '+g_program_name+' to crash.\n' - # ' If so, comment out all group commands in your input script(s), and\n' - # ' try again. (And please report the error. -Andrew 2017-10)\n') - - i_line = 0 - groups_needed = set(['all']) - while i_line < len(l_in_group): - line = l_in_group[i_line] - tokens = line.strip().split() - delete_this_command = False - explicit_definition = False - if len(tokens) < 3: - delete_this_command = True - group_name = tokens[1] - specifier_style = tokens[2] - str_logical = '' - str_selection = '' - if specifier_style[0:4] == 'type': - str_logical += specifier_style[4:] - explicit_definition = True - specifier_style = 'type' - elif specifier_style == 'id': - str_logical += specifier_style[2:] - explicit_definition = True - specifier_style = 'id' - elif specifier_style == 'molecule': - str_logical += specifier_style[8:] - specifier_style = 'molecule' - explicit_definition = True - - if explicit_definition: - i_token_sel_min = 3 - if len(tokens) <= i_token_sel_min: - sys.stderr.write('WARNING: possible syntax error on this line:\n' - + ' ' + l_in_group[i_line] + '\n') - delete_this_command = True - if str_logical == '': - str_logical = tokens[i_token_sel_min] - if not str_logical[0].isdigit(): - i_token_sel_min += 1 - if len(tokens) <= i_token_sel_min: - tokens.append('') - else: - tokens.insert(i_token_sel_min, str_logical) - - i_token_sel_max = len(tokens) - 1 - - for i in range(i_token_sel_min, len(tokens)): - if tokens[i].isdigit(): - break - else: - i_token_sel_max = i - - assert(len(tokens) > i_token_sel_min) - - if str_logical[0:2] in ('<=', '>=', '==', '!=', '<>'): - tokens[i_token_sel_min] = str_logical[ - 2:] + tokens[i_token_sel_min] - str_logical = str_logical[0:2] - if str_logical == '<=': - l_group_selection = [(None, int(tokens[i_token_sel_min]))] - elif str_logical == '>=': - l_group_selection = [(int(tokens[i_token_sel_min]), None)] - elif str_logical == '==': - l_group_selection = [(int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_min]))] - elif str_logical == '!=': - l_group_selection = [(None, int(tokens[i_token_sel_min]) - 1), - (int(tokens[i_token_sel_min]) + 1, None)] - elif str_logical == '<>': - l_group_selection = [(int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_max]))] - - elif str_logical[0:1] in ('<', '>'): - tokens[i_token_sel_min] = str_logical[ - 1:] + tokens[i_token_sel_min] - str_logical = str_logical[0:1] - if str_logical == '<': - l_group_selection = [ - (None, int(tokens[i_token_sel_min]) - 1)] - elif str_logical == '>': - l_group_selection = [ - (int(tokens[i_token_sel_min]) + 1, None)] - else: - str_selection = ' '.join( - tokens[i_token_sel_min:i_token_sel_max + 1]) - l_group_selection = LammpsSelectToIntervals(str_selection, - slice_delim=':', - or_delim=' ') - - mn, mx = IntervalListToMinMax(l_group_selection) - if mn == None: - mn = 1 - filtered_selection = [] - if specifier_style == 'type': - if mx == None: - mx = max_needed_atomtype - for i in range(mn, mx + 1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomtypes)): - filtered_selection.append((i, i)) - elif specifier_style == 'id': - if mx == None: - mx = max_needed_atomid - for i in range(mn, mx + 1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomids)): - filtered_selection.append((i, i)) - elif specifier_style == 'molecule': - if mx == None: - mx = max_needed_molid - for i in range(mn, mx + 1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_molids)): - filtered_selection.append((i, i)) - - MergeIntervals(filtered_selection) - - if len(filtered_selection) > 0: - - tokens = ['group', group_name, specifier_style] - for interval in filtered_selection: - a = interval[0] - b = interval[1] - - if specifier_style == 'type': - if a == b: - tokens.append('@atom:type' + str(a)) - else: - tokens.append('@{atom:type' + str(a) + - '}:@{atom:type' + str(b) + '}') - - if specifier_style == 'id': - if a == b: - tokens.append('$atom:id' + str(a)) - else: - tokens.append('${atom:id' + str(a) - + '}:${atom:id' + str(b) + '}') - - if specifier_style == 'molecule': - if a == b: - tokens.append('$mol:id' + str(a)) - else: - tokens.append('${mol:id' + str(a) + - '}:${mol:id' + str(b) + '}') - - # Commenting out next two lines. (This is handled later.) - #l_in_group[i_line] = ' '.join(tokens) - # groups_needed.add(group_name) - - else: - delete_this_command = True - - else: - if len(tokens) > 3: - if tokens[2] == 'union': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - # if none of the groups contain atoms we need, - # then delete the entire command - if len(tokens) <= 3: - delete_this_command = True - elif tokens[2] == 'intersect': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - # if any of the groups we need are empty - # then delete the command - delete_this_command = True - break - i_token += 1 - elif (tokens[2] == 'subtract') and (len(tokens) >= 5): - if not (tokens[3] in groups_needed): - delete_this_command = True - i_token = 4 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - else: - # Otherwise I don't recongize the syntax of this - # group command. In that case, I just delete it. - delete_this_command = True - - elif tokens[2] == 'clear': - pass - elif tokens[2] == 'delete': - pass - else: - delete_this_command = True - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_group[i_line].rstrip() + '\"\n') - del l_in_group[i_line] - else: - groups_needed.add(group_name) - l_in_group[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix rigid --- - - i_line = 0 - while i_line < len(l_in_fix_rigid): - line = l_in_fix_rigid[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('rigid') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_rigid[i_line].rstrip() + '\"\n') - del l_in_fix_rigid[i_line] - else: - l_in_fix_rigid[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- set --- - - i_line = 0 - while i_line < len(l_in_set): - line = l_in_set[i_line] - tokens = line.strip().split() - l_new_set_commands = [] - l_new_set_static_commands = [] - if len(tokens) < 4: - break - if tokens[1] == 'type': - pattern = tokens[2].split('*') - if pattern[0] == '': - types_lo = min_needed_atomtype - else: - types_lo = types_hi = int(pattern[0]) - if types_lo < min_needed_atomtype: - types_lo = min_needed_atomtype - if len(pattern) == 2: - if pattern[1] == '': - types_hi = max_needed_atomtype - else: - types_hi = min(int(pattern[1]), max_needed_atomtype) - for i in range(types_lo, types_hi+1): - if i in needed_atomtypes: - l_new_set_static_commands.append((' ' * indent) + - ' '.join(tokens[0:2])+' '+ - '@atom:type'+str(i) + ' ' + - ' '.join(tokens[3:])) - elif tokens[1] == 'atom': - pattern = tokens[2].split('*') - if pattern[0] == '': - atomids_lo = min_needed_atomid - else: - atomids_lo = atomids_hi = int(pattern[0]) - if atomids_lo < min_needed_atomid: - atomids_lo = min_needed_atomid - if len(pattern) == 2: - if pattern[1] == '': - atomids_hi = max_needed_atomid - else: - atomids_hi = min(int(pattern[1]), max_needed_atomid) - for i in range(atomids_lo, atomids_hi+1): - if i in needed_atomids: - l_new_set_commands.append((' ' * indent) + - ' '.join(tokens[0:2])+' '+ - str(i) + ' ' + - ' '.join(tokens[3:])) - elif tokens[1] == 'mol': - pattern = tokens[2].split('*') - if pattern[0] == '': - molids_lo = min_needed_molid - else: - molids_lo = molids_hi = int(pattern[0]) - if molids_lo < min_needed_molid: - molids_lo = min_needed_molid - if len(pattern) == 2: - if pattern[1] == '': - molids_hi = max_needed_molid - else: - molids_hi = min(int(pattern[1]), max_needed_molid) - for i in range(molids_lo, molids_hi+1): - if i in needed_molids: - l_new_set_commands.append(' '.join(tokens[0:2])+' '+ - str(i) + ' ' + - ' '.join(tokens[3:])) - elif tokens[0] == 'group': - group_name = tokens[2] - if group_name in groups_needed: - l_new_set_static_commands = [l_in_set[i_line]] - - if len(l_new_set_commands) > 0: - l_in_set[i_line:i_line+1] = l_new_set_commands - i_line += len(l_new_set_commands) - elif len(l_new_set_static_commands) > 0: - l_in_set_static += l_new_set_static_commands - del l_in_set[i_line] - else: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_set[i_line].rstrip() + '\"\n') - del l_in_set[i_line] - - - # --- fix shake --- - - i_line = 0 - while i_line < len(l_in_fix_shake): - line = l_in_fix_shake[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('shake') == 0) - - # parse the list of angle types - #i_token = tokens.index('a') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'a': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete angle types from the list which - # do not belong to the selection - btype = int(tokens[i_token]) - if int(tokens[i_token]) in needed_angletypes: - tokens[i_token] = '@angle:type' + tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of bond types - #i_token = tokens.index('b') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'b': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete bond types from the list which - # do not belong to the selection - btype = int(tokens[i_token]) - if int(tokens[i_token]) in needed_bondtypes: - tokens[i_token] = '@bond:type' + tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of atom types - # i_token = tokens.index('t') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 't': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete atom types from the list which - # do not belong to the selection - btype = int(tokens[i_token]) - if int(tokens[i_token]) in needed_atomtypes: - tokens[i_token] = '@atom:type' + tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # Selecting atoms by mass feature should still work, so we - # don't need to delete or ignore these kinds of commands. - # for i_token in range(0, len(tokens)): - # if tokens[i_token] == 'm': - # break - # if i_token != len(tokens): - # delete_this_command = True - - if 'mol' in tokens: - delete_this_command = True - - if not (group_name in groups_needed): - delete_this_command = True - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_shake[i_line].rstrip() + '\"\n') - del l_in_fix_shake[i_line] - else: - l_in_fix_shake[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix poems --- - - i_line = 0 - while i_line < len(l_in_fix_poems): - line = l_in_fix_poems[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('poems') == 0) - if group_name in groups_needed: - delete_this_command = False - if tokens[4] != 'molecule': - delete_this_command = True - sys.stderr.write('WARNING: ' + g_program_name + ' ONLY supports \"fix poems\" commands\n' - ' which use the \"molecule\" keyword.\n') - if tokens[4] == 'file': - sys.stderr.write(' If you want use external files with fix poems, then you will have to\n' - ' generate the file yourself. You ask use moltemplate to generate\n' - ' this file for you, by manually adding a section at the end of your\n' - ' final .LT file (eg. \"system.lt\") which resembles the following:\n\n' - 'write(\"poems_file.txt\") {\n' - ' 1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n' - ' 2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n' - ' 3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n' - ' : : etc...\n' - '}\n\n' - ' ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n' - ' unique (full,long) id-names for the atoms in each rigid body.\n' - ' This will insure the atom-id numbers in this file are correct.\n' - - ' See the documentation for fix poems for details.\n') - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_poems[i_line].rstrip() + '\"\n') - del l_in_fix_poems[i_line] - else: - l_in_fix_poems[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix qeq --- - - i_line = 0 - while i_line < len(l_in_fix_qeq): - line = l_in_fix_qeq[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qeq') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_qeq[i_line].rstrip() + '\"\n') - del l_in_fix_qeq[i_line] - else: - l_in_fix_qeq[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix qmmm --- - - i_line = 0 - while i_line < len(l_in_fix_qmmm): - line = l_in_fix_qmmm[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qmmm') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_qmmm[i_line].rstrip() + '\"\n') - del l_in_fix_qmmm[i_line] - else: - l_in_fix_qmmm[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - ######################################## - ### Now begin writing the template. ### - ######################################## - - if not some_pair_coeffs_read: - sys.stderr.write('Warning: No \"pair coeffs\" set.\n' - ' (No interactions between non-bonded atoms defined.)\n') - no_warnings = False - - # sys.stderr.write('Writing ttree data to standard out.\n' - # ' You can redirect this to a file using:\n'+ - # ' '+' '.join(sys.argv)+' > filename.ttree\n' - # ' ----------------------\n') - - if mol_name != '': - sys.stdout.write(mol_name + ' {\n') - - if len(l_in_init) > 0: - sys.stdout.write('\n ### LAMMPS commands for initialization\n' - ' ### (These can be overridden later.)\n\n') - l_in_init.insert(0, (' ' * cindent) + - 'write_once(\"' + in_init + '\") {\n') - l_in_init.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_init)) - if len(l_in_settings) > 0: - sys.stdout.write('\n ### LAMMPS commands for settings\n' - ' ### (These can be overridden later.)\n\n') - l_in_settings.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_settings.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_settings)) - non_empty_output = True - if len(l_in_masses) > 0: - l_in_masses.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_masses.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_masses)) - non_empty_output = True - - if remove_coeffs_from_data_file: - if len(l_data_pair_coeffs) > 0: - for line in l_data_pair_coeffs: - tokens = line.strip().split() - atomtype_str = tokens[0] - l_in_pair_coeffs.append((' ' * cindent) + ' pair_coeff ' + atomtype_str + - ' ' + atomtype_str + ' ' + ' '.join(tokens[1:]) + '\n') - l_data_pair_coeffs = [] - if len(l_data_pairij_coeffs) > 0: - for line in l_data_pairij_coeffs: - l_in_pair_coeffs.append( - (' ' * cindent) + ' pair_coeff ' + line.strip() + '\n') - l_data_pairij_coeffs = [] - if len(l_in_pair_coeffs) > 0: - l_in_pair_coeffs.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_pair_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_pair_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_bond_coeffs) > 0)): - for line in l_data_bond_coeffs: - l_in_bond_coeffs.append( - (' ' * cindent) + ' bond_coeff ' + line.strip() + '\n') - l_data_bond_coeffs = [] - if len(l_in_bond_coeffs) > 0: - l_in_bond_coeffs.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_bond_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_bond_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_angle_coeffs) > 0)): - for line in l_data_angle_coeffs: - l_in_angle_coeffs.append( - (' ' * cindent) + ' angle_coeff ' + line.strip() + '\n') - l_data_angle_coeffs = [] - for line in l_data_bondbond_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append( - (' ' * cindent) + ' angle_coeff ' + tokens[0] + ' bb ' + ' '.join(tokens[1:]) + '\n') - l_data_bondbond_coeffs = [] - for line in l_data_bondangle_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append( - (' ' * cindent) + ' angle_coeff ' + tokens[0] + ' ba ' + ' '.join(tokens[1:]) + '\n') - l_data_bondangle_coeffs = [] - if len(l_in_angle_coeffs) > 0: - l_in_angle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n') - l_in_angle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_angle_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_dihedral_coeffs) > 0)): - for line in l_data_dihedral_coeffs: - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + line.strip() + '\n') - l_data_dihedral_coeffs = [] - - for line in l_data_middlebondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' mbt ' + ' '.join(tokens[1:]) + '\n') - l_data_middlebondtorsion_coeffs = [] - - for line in l_data_endbondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' ebt ' + ' '.join(tokens[1:]) + '\n') - l_data_endbondtorsion_coeffs = [] - - for line in l_data_angletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' at ' + ' '.join(tokens[1:]) + '\n') - l_data_angletorsion_coeffs = [] - - for line in l_data_angleangletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' aat ' + ' '.join(tokens[1:]) + '\n') - l_data_angleangletorsion_coeffs = [] - - for line in l_data_bondbond13_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' bb13 ' + ' '.join(tokens[1:]) + '\n') - l_data_bondbond13_coeffs = [] - - if len(l_in_dihedral_coeffs) > 0: - l_in_dihedral_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n') - l_in_dihedral_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_dihedral_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_improper_coeffs) > 0)): - for line in l_data_improper_coeffs: - l_in_improper_coeffs.append( - (' ' * cindent) + ' improper_coeff ' + line.strip() + '\n') - l_data_improper_coeffs = [] - - for line in l_data_angleangle_coeffs: - tokens = line.strip().split() - l_in_improper_coeffs.append( - (' ' * cindent) + ' improper_coeff ' + tokens[0] + ' aa ' + ' '.join(tokens[1:]) + '\n') - l_data_angleangle_coeffs = [] - - if len(l_in_improper_coeffs) > 0: - l_in_improper_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n') - l_in_improper_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_improper_coeffs)) - non_empty_output = True - - if non_empty_output: - sys.stdout.write('\n\n ### DATA sections\n\n') - - if len(l_data_masses) > 0: - l_data_masses.insert(0, (' ' * cindent) + - 'write_once(\"' + data_masses + '\") {\n') - l_data_masses.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_masses)) - non_empty_output = True - if len(l_data_bond_coeffs) > 0: - l_data_bond_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bond_coeffs + '\") {\n') - l_data_bond_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bond_coeffs)) - non_empty_output = True - if len(l_data_angle_coeffs) > 0: - l_data_angle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angle_coeffs + '\") {\n') - l_data_angle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angle_coeffs)) - non_empty_output = True - if len(l_data_dihedral_coeffs) > 0: - l_data_dihedral_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_dihedral_coeffs + '\") {\n') - l_data_dihedral_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedral_coeffs)) - non_empty_output = True - if len(l_data_improper_coeffs) > 0: - l_data_improper_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_improper_coeffs + '\") {\n') - l_data_improper_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_improper_coeffs)) - non_empty_output = True - if len(l_data_pair_coeffs) > 0: - l_data_pair_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_pair_coeffs + '\") {\n') - l_data_pair_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pair_coeffs)) - non_empty_output = True - if len(l_data_pairij_coeffs) > 0: - l_data_pairij_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_pairij_coeffs + '\") {\n') - l_data_pairij_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pairij_coeffs)) - non_empty_output = True - - # class2 force fields: - if len(l_data_bondbond_coeffs) > 0: - l_data_bondbond_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bondbond_coeffs + '\") {\n') - l_data_bondbond_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond_coeffs)) - non_empty_output = True - if len(l_data_bondangle_coeffs) > 0: - l_data_bondangle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bondangle_coeffs + '\") {\n') - l_data_bondangle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondangle_coeffs)) - non_empty_output = True - if len(l_data_middlebondtorsion_coeffs) > 0: - l_data_middlebondtorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_middlebondtorsion_coeffs + '\") {\n') - l_data_middlebondtorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs)) - non_empty_output = True - if len(l_data_endbondtorsion_coeffs) > 0: - l_data_endbondtorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_endbondtorsion_coeffs + '\") {\n') - l_data_endbondtorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_endbondtorsion_coeffs)) - non_empty_output = True - if len(l_data_angletorsion_coeffs) > 0: - l_data_angletorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angletorsion_coeffs + '\") {\n') - l_data_angletorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angletorsion_coeffs)) - non_empty_output = True - if len(l_data_angleangletorsion_coeffs) > 0: - l_data_angleangletorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angleangletorsion_coeffs + '\") {\n') - l_data_angleangletorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangletorsion_coeffs)) - non_empty_output = True - if len(l_data_bondbond13_coeffs) > 0: - l_data_bondbond13_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bondbond13_coeffs + '\") {\n') - l_data_bondbond13_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond13_coeffs)) - non_empty_output = True - if len(l_data_angleangle_coeffs) > 0: - l_data_angleangle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angleangle_coeffs + '\") {\n') - l_data_angleangle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangle_coeffs)) - non_empty_output = True - - # automatic generation of bonded interactions by type: - if len(l_data_angles_by_type) > 0: - l_data_angles_by_type.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angles_by_type + '\") {\n') - l_data_angles_by_type.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles_by_type)) - non_empty_output = True - if len(l_data_dihedrals_by_type) > 0: - l_data_dihedrals_by_type.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_dihedrals_by_type + '\") {\n') - l_data_dihedrals_by_type.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals_by_type)) - non_empty_output = True - if len(l_data_impropers_by_type) > 0: - l_data_impropers_by_type.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_impropers_by_type + '\") {\n') - l_data_impropers_by_type.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers_by_type)) - non_empty_output = True - - if len(l_data_atoms) > 0: - l_data_atoms.insert(0, (' ' * cindent) + - 'write(\"' + data_atoms + '\") {\n') - l_data_atoms.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_atoms)) - non_empty_output = True - else: - sys.stderr.write('Warning: missing \"Atoms\" section.\n' - ' (Did you include a LAMMPS data file in your argument list?)\n') - no_warnings = False - - # non-point-like particles - if len(l_data_ellipsoids) > 0: - l_data_ellipsoids.insert( - 0, (' ' * cindent) + 'write(\"' + data_ellipsoids + '\") {\n') - l_data_ellipsoids.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_ellipsoids)) - if len(l_data_lines) > 0: - l_data_lines.insert(0, (' ' * cindent) + - 'write(\"' + data_lines + '\") {\n') - l_data_lines.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_lines)) - if len(l_data_triangles) > 0: - l_data_triangles.insert(0, (' ' * cindent) + - 'write(\"' + data_triangles + '\") {\n') - l_data_triangles.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_triangles)) - - # DO NOT WRITE OUT VELOCITY DATA - # (Why: because it makes it difficult to combine this molecular template - # with molecule templates from other sources which lack velocity data. - # LAMMPS (and topotools) will crash if the number of entries in the - # Velocities section of a data file does not match the number of atoms.) - # COMMENTING OUT: - # if len(l_data_velocities) > 0: - # l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n') - # l_data_velocities.append((' '*cindent)+'}\n') - # sys.stdout.write('\n') - # sys.stdout.write(''.join(l_data_velocities)) - if len(l_data_bonds) > 0: - l_data_bonds.insert(0, (' ' * cindent) + - 'write(\"' + data_bonds + '\") {\n') - l_data_bonds.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bonds)) - non_empty_output = True - if len(l_data_angles) > 0: - l_data_angles.insert(0, (' ' * cindent) + - 'write(\"' + data_angles + '\") {\n') - l_data_angles.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles)) - non_empty_output = True - if len(l_data_dihedrals) > 0: - l_data_dihedrals.insert(0, (' ' * cindent) + - 'write(\"' + data_dihedrals + '\") {\n') - l_data_dihedrals.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals)) - non_empty_output = True - if len(l_data_impropers) > 0: - l_data_impropers.insert(0, (' ' * cindent) + - 'write(\"' + data_impropers + '\") {\n') - l_data_impropers.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers)) - non_empty_output = True - - if len(l_in_group) > 0: - no_warnings = False - l_in_group.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_group.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_group)) - # sys.stderr.write('######################################################\n' - # 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n' - # ' Please check to make sure that the group(s) generated by\n' - # ' '+g_program_name+' contain the correct atoms. (-Andrew 2017-10)\n' - # '######################################################\n') - assert(non_empty_output) - - if len(l_in_set) > 0: - l_in_set.insert(0, ((' ' * cindent) + - 'write(\"' + in_settings + '\") {')) - l_in_set.append((' ' * cindent) + '} # end of list of \"set\" commands\n') - sys.stdout.write('\n') - sys.stdout.write((' ' * cindent) + '# list of \"set\" commands:\n') - sys.stdout.write('\n'.join(l_in_set)) - - if len(l_in_set_static) > 0: - l_in_set_static.insert(0, ((' ' * cindent) + - 'write_once(\"' + in_settings + '\") {')) - l_in_set_static.append((' ' * cindent) + '} # end of list of (static) \"set\" commands\n') - sys.stdout.write('\n') - sys.stdout.write((' ' * cindent) + '# list of (static) \"set\" commands:\n') - sys.stdout.write('\n'.join(l_in_set_static)) - - if len(l_in_fix_rigid) > 0: - no_warnings = False - l_in_fix_rigid.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_rigid.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_rigid)) - sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_shake) > 0: - no_warnings = False - l_in_fix_shake.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_shake.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_shake)) - sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n' - ' Please check to make sure that the fix group(s) are defined correctly,\n' - - ' and also check that the atom, bond, and angle types are correct.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_poems) > 0: - no_warnings = False - l_in_fix_poems.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_poems.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_poems)) - sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qeq) > 0: - no_warnings = False - l_in_fix_qeq.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_qeq.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qeq)) - sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qmmm) > 0: - no_warnings = False - l_in_fix_qmmm.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_qmmm.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qmmm)) - sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if mol_name != '': - sys.stdout.write('\n} # end of \"' + mol_name + '\" type definition\n') - - # if non_empty_output and no_warnings: - if non_empty_output: - sys.stderr.write('WARNING: The ' + g_program_name + ' script has not been rigorously tested.\n' - ' Exotic (many-body) pair-styles and pair-styles with\n' - ' unusual syntax (such hbond/dreiding) are not understood\n' - ' by ' + g_program_name + - ' (...although they are supported by moltemplate).\n' - ' Please look over the resulting LT file and check for errors.\n' - ' Convert any remaining atom, bond, angle, dihedral, or improper id\n' - ' or type numbers to the corresponding $ or @-style counter variables.\n' - ' Feel free to report any bugs you find. (-Andrew Jewett 2017-10)\n') - - - except (ValueError, InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/lttree.py b/tools/moltemplate/moltemplate/lttree.py deleted file mode 100755 index 9d5ee07ac2..0000000000 --- a/tools/moltemplate/moltemplate/lttree.py +++ /dev/null @@ -1,834 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.moltemplate.org -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" -lttree.py - -lttree.py is an extension of the generic ttree.py program. -This version can understand and manipulate ttree-style templates which -are specialized for storing molecule-specific data for use in LAMMPS. - -The main difference between lttree.py and ttree.py is: -Unlike ttree.py, lttree.py understands rigid-body movement commands like -"rot()" and "move()" which allows it to reorient and move each copy -of a molecule to a new location. (ttree.py just ignores these commands. -Consequently LAMMPS input file (fragments) created with ttree.py have -invalid (overlapping) atomic coordinates and must be modified or aguemted -later (by loading atomic coordinates from a PDB file or an XYZ file). -lttree.py understands the "Data Atoms" section of a LAMMPS -data file (in addition to the various "atom_styles" which effect it). - -Additional LAMMPS-specific features may be added in the future. - -""" - -g_program_name = __file__.split('/')[-1] # ='lttree.py' -g_date_str = '2018-3-15' -g_version_str = '0.77.0' - - -import sys -from collections import defaultdict -import pkg_resources - -try: - from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ - StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ - PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ - WriteVarBindingsFile, StaticObj, InstanceObj, \ - BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render - from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ - TemplateLexer - from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ - ColNames2Coords, ColNames2Vects, \ - data_atoms, data_prefix, data_masses, \ - data_velocities, data_ellipsoids, data_triangles, data_lines, \ - data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \ - data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \ - data_bondangle_coeffs, data_middlebondtorsion_coeffs, \ - data_endbondtorsion_coeffs, data_angletorsion_coeffs, \ - data_angleangletorsion_coeffs, data_bondbond13_coeffs, \ - data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \ - data_dihedrals_by_type, data_impropers_by_type, \ - data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \ - data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \ - in_prefix - from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ - LinTransform -except (ImportError, SystemError, ValueError): - # not installed as a package - from ttree import * - from ttree_lex import * - from lttree_styles import * - from ttree_matrix_stack import * - - - -try: - unicode -except NameError: - # Python 3 - basestring = unicode = str - - -class LttreeSettings(BasicUISettings): - - def __init__(self, - user_bindings_x=None, - user_bindings=None, - order_method='by_command'): - - BasicUISettings.__init__(self, - user_bindings_x, - user_bindings, - order_method) - - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Data Atoms" section of a LAMMPS data file: - self.column_names = [] # <--A list of column names (optional) - self.ii_coords = [] # <--A list of triplets of column indexes storing coordinate data - self.ii_vects = [] # <--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid = None # <--An integer indicating which column has the atomid - self.i_atomtype = None # <--An integer indicating which column has the atomtype - self.i_molid = None # <--An integer indicating which column has the molid, if applicable - - -def LttreeParseArgs(argv, settings, main=False, show_warnings=True): - # By default, include force_fields provided with the package - argv.extend(["-import-path", - pkg_resources.resource_filename(__name__, 'force_fields/')]) - - BasicUIParseArgs(argv, settings) - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i + 1 >= len(argv): - raise InputError('Error(' + g_program_name + '): The ' + argv[i] + ' flag should be followed by a LAMMPS\n' - ' atom_style name (or single quoted string containing a space-separated\n' - ' list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n') - settings.column_names = AtomStyle2ColNames(argv[i + 1]) - sys.stderr.write('\n \"' + data_atoms + '\" column format:\n') - sys.stderr.write( - ' ' + (' '.join(settings.column_names)) + '\n\n') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid( - settings.column_names) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-icoord'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"' + data_atoms + '\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.iaffinevects = [] - for i in range(0, len(ilist) / 3): - cols = [int(ilist[3 * i]) + 1, - int(ilist[3 * i + 1]) + 1, - int(ilist[3 * i + 2]) + 1] - settings.iaffinevects.append(cols) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-ivect'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"' + data_atoms + '\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.ivects = [] - for i in range(0, len(ilist) / 3): - cols = [int(ilist[3 * i]) + 1, - int(ilist[3 * i + 1]) + 1, - int(ilist[3 * i + 2]) + 1] - settings.ivects.append(cols) - del(argv[i:i + 2]) - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"' + - data_atoms + '\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"' + - data_atoms + '\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"' + - data_atoms + '\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_molid = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - - elif (argv[i].find('-') == 0) and main: - # elif (__name__ == "__main__"): - raise InputError('Error(' + g_program_name + '):\n' - 'Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - - if main: - - # Instantiate the lexer we will be using. - # (The lexer's __init__() function requires an openned file. - # Assuming __name__ == "__main__", then the name of that file should - # be the last remaining (unprocessed) argument in the argument list. - # Otherwise, then name of that file will be determined later by the - # python script which imports this module, so we let them handle it.) - - if len(argv) == 1: - raise InputError('Error: This program requires at least one argument\n' - ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: - try: - # Parse text from the file named argv[1] - settings.lex.infile = argv[1] - settings.lex.instream = open(argv[1], 'r') - except IOError: - sys.stderr.write('Error: unable to open file\n' - ' \"' + argv[1] + '\"\n' - ' for reading.\n') - sys.exit(1) - del(argv[1:2]) - - else: - # if there are more than 2 remaining arguments, - problem_args = ['\"' + arg + '\"' for arg in argv[1:]] - raise InputError('Syntax Error(' + g_program_name + '):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' ' + (' '.join(problem_args)) + '\n\n' - ' (The actual problem may be earlier in the argument list.\n' - ' If these arguments are source files, then keep in mind\n' - ' that this program can not parse multiple source files.)\n' - ' Check the syntax of the entire argument list.\n') - - if len(settings.ii_coords) == 0 and show_warnings: - sys.stderr.write('########################################################\n' - '## WARNING: atom_style unspecified ##\n' - '## --> \"' + data_atoms + '\" column data has an unknown format ##\n' - '## Assuming atom_style = \"full\" ##\n' - # '########################################################\n' - # '## To specify the \"'+data_atoms+'\" column format you can: ##\n' - # '## 1) Use the -atomstyle \"STYLE\" argument ##\n' - # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - # '## atom_style, including hybrid styles.(Standard ##\n' - # '## atom styles defined in 2011 are supported.) ##\n' - # '## 2) Use the -atomstyle \"COL_LIST\" argument ##\n' - # '## where \"COL_LIST" is a quoted list of strings ##\n' - # '## indicating the name of each column. ##\n' - # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - # '## are interpreted as direction vectors. ##\n' - # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - # '## where \"cx cy cz\" is a list of integers ##\n' - # '## indicating the column numbers for the x,y,z ##\n' - # '## coordinates of each atom. ##\n' - # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - # '## where \"cmux cmuy cmuz...\" is a list of ##\n' - # '## integers indicating the column numbers for ##\n' - # '## the vector that determines the direction of a ##\n' - # '## dipole or ellipsoid (ie. a rotateable vector).##\n' - # '## (More than one triplet can be specified. The ##\n' - # '## number of entries must be divisible by 3.) ##\n' - '########################################################\n') - - # The default atom_style is "full" - settings.column_names = AtomStyle2ColNames('full') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid( - settings.column_names) - - return - - -def TransformAtomText(text, matrix, settings): - """ Apply transformations to the coordinates and other vector degrees - of freedom stored in the \"Data Atoms\" section of a LAMMPS data file. - This is the \"text\" argument. - The \"matrix\" stores the aggregate sum of combined transformations - to be applied. - - """ - - #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') - - lines = text.split('\n') - - for i in range(0, len(lines)): - line_orig = lines[i] - ic = line_orig.find('#') - if ic != -1: - line = line_orig[:ic] - comment = ' ' + line_orig[ic:].rstrip('\n') - else: - line = line_orig.rstrip('\n') - comment = '' - - columns = line.split() - if len(columns) > 0: - if len(columns) == len(settings.column_names) + 3: - raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n' - ' within the \"' + data_atoms + '\" section of a LAMMPS data file.\n' - ' Instead please add the appropriate offsets (these offsets\n' - ' should be multiples of the cell size) to the atom coordinates\n' - ' in the data file, and eliminate the extra columns. Then try again.\n' - ' (If you get this message often, email me and I\'ll fix this limitation.)') - if len(columns) < len(settings.column_names): - raise InputError('Error: The number of columns in your data file does not\n' - ' match the LAMMPS atom_style you selected.\n' - ' Use the -atomstyle

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a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) - - 4HelixInsideOut.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 4.8 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index 38b1b48f88..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) - - 4SheetBarrel.scale(0.8) - 4HelixBundle.scale(0.8) - 4HelixBundleLoose.scale(0.8) - 4HelixInsideOutLoose.scale(0.8) - 4HelixPlanar.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 1158a9cf75..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index e7f0fe462e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt deleted file mode 100644 index 3e521b0f90..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt +++ /dev/null @@ -1,178 +0,0 @@ -# Description: - -# This example shows how to put a protein (inclusion) in a -# lipid bilayer mixture composed of two different lipids (DPPC and DLPC). -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 - -# Note: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - - - -import "CGLipidBr2005.lt" - -using namespace CGLipidBr2005 - -# The "= new random" syntax chooses one of several molecules at random - -lipids = new random([DPPC, DLPC], [0.5,0.5], 1234) #"1234"=random_seed - [13].move(7.5, 0, 0) - [15].move(3.75, 6.49519, 0) # <-- hexagonal lattice - [2].rot(180, 1, 0, 0) # <-- 2 monolayers - -# Move all the lipds up to the center of the box - -lipids[*][*][*].move(0,0,75.0) - - - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. (Check by visualising in VMD.) - - -write_once("Data Boundary") { - 0 97.5 xlo xhi - 0 97.42785792 ylo yhi - 0 150.0 zlo zhi -} - - -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 15 rows (each row is aligned with the x-axis) -# 13 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 7.5 Angstroms. -# When wrapped onto a rectangular box, the dimensions of the system are: -# 13 * 7.5 Angstroms in the X direction -# 15 * 7.5*sqrt(3)/2 Angstroms in the Y direction - - - - - - - -# ------------------- protein inclusion --------------------- - -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -protein = new 4HelixInsideOut - -protein.move(45.0, 25.98076211, 75.0) - - -# Delete a hole in the membrane to create space for the protein. -# (In the future moltemplate will be able to avoid occlusion automatically.) - - -delete lipids[4][2][*] -delete lipids[6][2][*] -delete lipids[3-6][3][*] -delete lipids[3-5][4][*] -delete lipids[2-5][5][*] -delete lipids[2][6][*] -delete lipids[4][6][*] - - -# -------- interactions between protein and lipids ---------- - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. However this is not possible some - # for atoms (such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction). Lorentz-Berthelot mixing - # rules do not make sense for these atoms so we must explicitly - # define their interaction with all other atoms. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipid to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. This might not be necessary - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 - - # However these hydrophilic amino acids are not attrected to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 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-0.00354788564052 -0.0199492167196 -1117 22.34 -0.0031494369093 -0.0198956883597 -1118 22.36 -0.00275205683071 -0.0198423513132 -1119 22.38 -0.00235574158704 -0.0197892047262 -1120 22.4 -0.00196048737759 -0.0197362477497 -1121 22.42 -0.00156629041861 -0.0196834795391 -1122 22.44 -0.00117314694319 -0.0196308992543 -1123 22.46 -0.000781053201174 -0.0195785060596 -1124 22.48 -0.000390005459079 -0.019526299124 -1125 22.5 0.0 -0.0194742776206 -1126 22.52 0.0 0.0 -1127 22.54 0.0 0.0 -1128 22.56 0.0 0.0 -1129 22.58 0.0 0.0 -1130 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min deleted file mode 100644 index 9e1ccb360a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min +++ /dev/null @@ -1,35 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt deleted file mode 100644 index cbf76ac2db..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt +++ /dev/null @@ -1,66 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -#minimize 1.0e-5 1.0e-7 500 2000 - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# (for the "epsilon" used by the coarse-grained lipid), and -# to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein) -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt deleted file mode 100644 index 05f533339f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt +++ /dev/null @@ -1,71 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) -# -# -------- LAMMPS REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 500000 - -run 50000000 - - -write_data system_after_nvt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt deleted file mode 100644 index f8f542e77e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt +++ /dev/null @@ -1,33 +0,0 @@ -Note: - This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then copy the code -in the "additional_lammps_code" directory into your LAMMPS "src" directory -and recompile LAMMPS. - ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -parameterized to reproduce the correct behavior in a lipid bilayer. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh deleted file mode 100755 index 29958f73a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh deleted file mode 100755 index ee7d9efdd7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg deleted file mode 100644 index 637f2f1c7a634d4585c1186247fc28c339acd25b..0000000000000000000000000000000000000000 GIT binary patch literal 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file mode 100644 index aabf2bcc8f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt +++ /dev/null @@ -1,208 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# --- DLPC lipids --- -# A truncated version of the DPPC lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer/mixture. -# (You may need to stiffen the bond-angle forces to make it behave correctly, -# but I did not do this here.) -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. -# -# -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) - - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - angle_style hybrid cosine/delta # <- used in the original article - #angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - - ## Alternately, to stiffen the bond-angles, try this: - ##angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps - ## harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - ##angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # Note: You may want to use a stiffer bond-angle than the original - # Brannigan&Brown 2005 paper if you want to mix two different lipids together. - # (The mixture of lipids introduces a great deal of disorder into the bilayer - # which would not be present in a DPPC bilayer. This caused pores to form - # in my simulations. But increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py deleted file mode 100755 index 1158a9cf75..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index e7f0fe462e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt deleted file mode 100644 index c556233c0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,94 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained DPPC lipids -# (implicit solvent). The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# -# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture -# in the "membrane+protein" and "vesicle" examples. - - - - - - -import "CGLipidBr2005Orig.lt" - -using namespace CGLipidBr2005 - -lipids = new DPPC [32].move(7.5, 0, 0) - [37].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,75.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 240 = 32*7.5 -# height: 240.322 = 37*6.49519 - -write_once("Data Boundary") { - 0 240 xlo xhi - 0 240.322 ylo yhi - 0 150.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 7.5 Angstroms in the X direction -# 37 * 7.5*sqrt(3)/2 Angstroms in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of DPPC, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new DPPC [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new DPPC [2368] # 1-D array. Note: 2368 = 32 x 37 x 2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer. See below: -# -# 2) Instead of loading a PDB file later, we can directly specify the location -# of each DPPC lipid in the LT file itself. For lipid bilayers, this is -# easy, because the bilayer structure resembles 2 planar lattices. -# We can use "move" commands to place each lipid, and the "rot" command -# to turn the lipids in one of the monolayers upside down. -# -# lipids = new DPPC [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# -# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must -# replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345) -# Here "0.5,0.5" are the probabilities for each molecule type, and "12345" -# is an optional random seed. -# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345) -# [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 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/dev/null @@ -1,28 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0 -#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0 -#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0 -#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0 -#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0 -#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0 - - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt deleted file mode 100644 index ab37d34b39..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt +++ /dev/null @@ -1,57 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# for the "epsilon" used by the coarse-grained lipid. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -#restart 1000000 - -run 2000000 - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt deleted file mode 100644 index 63d4cde4a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Normally, I would minimize the system and equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a data file "system_after_npt.data" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: -# -#read_data system_after_npt.data - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 1000000 - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt deleted file mode 100644 index c0fc605b6f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt +++ /dev/null @@ -1,16 +0,0 @@ ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: -"Tunable generic model for fluid bilayer membranes" -Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh deleted file mode 100755 index 940205ff47..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh +++ /dev/null @@ -1,27 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -# and, after that: - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpiexec -np 4 lmp_mpi -i run.in.npt -#or -#mpiexec -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh deleted file mode 100755 index 0d1c3fd00e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f tabulated_potential.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt deleted file mode 100644 index f70bc3b753..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} - pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg deleted file mode 100644 index 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