The files in this directory are a user-contributed package for LAMMPS.

The primary people who created these files are Reese Jones

(rjones@sandia.gov), Jeremy Templeton (jatemple@sandia.gov) and Jon

Zimmerman (jzimmer@sandia.gov).  Contact them directly if you have

questions.

This package implements a "fix atc" command which can be used in a

LAMMPS input script.  This fix can be employed to either do concurrent

coupling of MD with FE-based physics surrogates or on-the-fly

post-processing of atomic information to continuum fields.  See the

doc page for the fix atc command to get started.

post-processing of atomic information to continuum fields.

See the doc page for the fix atc command to get started.  At the

bottom of the doc page are many links to additional documentation

contained in the doc/USER/atc directory.

There are example scripts for using this package in examples/USER/atc.

This package uses an external library in lib/atc which must be

compiled before making LAMMPS.  See the lib/atc/README file and the

LAMMPS manual for information on building LAMMPS with external

libraries.

There are example scripts for using this package with LAMMPS in

examples/USER/atc.

The primary people who created this package are Reese Jones

(rjones at sandia.gov), Jeremy Templeton (jatempl at sandia.gov) and Jon

Zimmerman (jzimmer at sandia.gov) at Sandia.  Contact them directly if

you have questions.

The files in this directory are a user-contributed package for LAMMPS.

This package contains a LAMMPS implementation of the Antisymmetrized

Wave Packet Molecular Dynamics (AWPMD) method.

The person who created these files is Ilya Valuev

(valuev@physik.hu-berlin.de).  Contact him directly if you have

questions.

See the doc page for the pair_style awpmd/cut command to get started.

PACKAGE DESCRIPTION:

There are example scripts for using this package in

examples/USER/awpmd.

Contains a LAMMPS implementation of the Antisymmetrized Wave Packet

Molecular Dynamics (AWPMD) method.

This package uses an external library in lib/awpmd which must be

compiled before making LAMMPS.  See the lib/awpmd/README file and the

LAMMPS manual for information on building LAMMPS with external

libraries.

INSTALLATION:

The person who created this package is Ilya Valuev at the JIHT in

Russia (valuev at physik.hu-berlin.de).  Contact him directly if you

have questions.

- compile the awpmd library in lib/awpmd 

- follow a normal LAMMPS package installation: make yes-user-awpmd

OTHERS FILES INCLUDED:

User examples are under examples/USER/awpmd

----------------------

ACKNOWLEDGMENTS:

The files in this directory are a user-contributed package for LAMMPS.

The person who created these files is Axel Kohlmeyer

(akohlmey@gmail.com).  Contact him directly if you have questions.

The current version of this package should be considered beta

quality. The CG potentials work correctly and well, but there will be

optimizations, cleanups and additional tools to aid in setting up and

analyzing simulations with this package added in the next months.

This package implements 4 commands which can be used in a LAMMPS input

script:

pair_style cg/cmm

pair_style cg/cmm/coul/cut

pair_style cg/cmm/coul/long

and angle_style cg/cmm.

See the documentation files for these commands for details.

There are example scripts for using this package with LAMMPS in

examples/USER/cg-cmm.

angle_style cg/cmm :ul

These styles allow coarse grained MD simulations with the

parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)

(cg/cmm), with extensions to simulate ionic liquids, electrolytes,

lipids and charged amino acids (to be published soon).

See the doc pages for these commands for details.

There are example scripts for using this package in

examples/USER/cg-cmm.

The current version of this package should be considered beta

quality. The CG potentials work correctly and well, but there will be

optimizations, cleanups and additional tools to aid in setting up and

analyzing simulations with this package added in the next months.

The person who created this package is Axel Kohlmeyer at Temple U

(akohlmey at gmail.com).  Contact him directly if you have questions.

---------------------------------

Thanks for contributions, support and testing goes to

Wataru Shinoda (AIST, Tsukuba)

The files in this directory are a user-contributed package for LAMMPS.

This package provides acceleration of various LAMMPS pair styles, fix

styles, compute styles, and long-range Coulombics via PPPM for NVIDIA

GPUs.

The person who created these files is Christian Trott at the

University of Technology Ilmenau, Germany

(christian.trott@tu-ilmenau.de).  Contact him directly if you have

questions.

See this section of the manual to get started:

The USER-CUDA package provides acceleration of various LAMMPS pair

styles, fix styles, compute styles, and long-range Coulombics via PPPM

on NVIDIA GPUs.

doc/Section_accelerate.html, sub-section 5.4

It's use is documented in this file:

lammps/doc/Section_accelerate.html

There are example scripts for using this package in

examples/USER/cuda.

Examples input scripts that use the USER-CUDA package are provided in

lammps/examples/USER/cuda.

This package uses an external library in lib/cuda which must be

compiled before making LAMMPS.  See the lib/cuda/README file and the

LAMMPS manual for information on building LAMMPS with external

libraries.

The person who created this package is Christian Trott at the

University of Technology Ilmenau, Germany (christian.trott at

tu-ilmenau.de).  Contact him directly if you have questions.

The files in this directory are a user-contributed package for LAMMPS.

The person who created these files is Andres Jaramillo-Botero at

CalTech (ajaramil@wag.caltech.edu).  Contact him directly if you have

questions.

--------------------------------------

Andres Jaramillo-Botero

California Institute of Technology (Caltech)

Chemistry and Chemical Engineering, 139-74

1200 E. California Blvd., Pasadena, CA 91125

Phone: (626) 395-3591

e-mail: ajaramil@wag.caltech.edu

Co-Authors: 

Julius Su (jsu@wag.caltech.edu)

William A. Goddard III (wag@wag.caltech.edu)

PACKAGE DESCRIPTION:

Contains a LAMMPS implementation of the electron Force Field (eFF)

currently under development at Caltech, as described in

This package contains a LAMMPS implementation of the electron Force

Field (eFF) currently under development at Caltech, as described in

A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III, JCC,

2010. The eFF potential was first introduced by Su and Goddard, in

2007.

enable the correct handling of explicit electron properties during

minimization and dynamics.

INSTALLATION:

See the doc page for the pair_style eff/cut command to get started.

There are example scripts for using this package in

examples/USER/eff.

via a normal LAMMPS package installation: make yes-user-eff

There are auxiliary tools for using this package in tools/eff.

OTHERS FILES INCLUDED:

The person who created this package is Andres Jaramillo-Botero at

CalTech (ajaramil at wag.caltech.edu).  Contact him directly if you

have questions.

User examples are under examples/USER/eff

eFF tools are under tools/eff

-------------------------

AUTHOR INFORMATION:

Andres Jaramillo-Botero

California Institute of Technology (Caltech)

Chemistry and Chemical Engineering, 139-74

1200 E. California Blvd., Pasadena, CA 91125

Phone: (626) 395-3591

e-mail: ajaramil@wag.caltech.edu

Co-Authors: 

Julius Su (jsu@wag.caltech.edu)

William A. Goddard III (wag@wag.caltech.edu)

ACKNOWLEDGMENTS:

- Qi An (Caltech) for providing feedback on usage, application cases, and testing.

VERSION NOTES:

01/2010: Added support for fixed-core and effective core pseudopotentials [ECP]

(useful for C, Al, Si, O and other elements).  Cleaned up the code to make it

easier to maintain, revised support for real units, upgraded post-processing

and visualization tools, added support for "compute pair eff" to allow thermo

prints with the different eFF energy components (eke, epauli, ecoul and errestrain), 

fixed radial scaling factors in the eff langevin thermostat.

01/2010: Added support for fixed-core and effective core

pseudopotentials [ECP] (useful for C, Al, Si, O and other elements).

Cleaned up the code to make it easier to maintain, revised support for

real units, upgraded post-processing and visualization tools, added

support for "compute pair eff" to allow thermo prints with the

different eFF energy components (eke, epauli, ecoul and errestrain),

fixed radial scaling factors in the eff langevin thermostat.