Commit 0204bf28 authored by iafoss's avatar iafoss
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CNT package 

The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
parent f0935fea

doc/src/Commands_compute.rst

+8 −0
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@@ -39,6 +39,13 @@ KOKKOS, o = USER-OMP, t = OPT. 
   * :doc:`cluster/atom <compute_cluster_atom>`

   * :doc:`cna/atom <compute_cna_atom>`

   * :doc:`cnp/atom <compute_cnp_atom>`

   * :doc:`cnt/Es <compute_cnt>`

   * :doc:`cnt/Eb <compute_cnt>`

   * :doc:`cnt/Et <compute_cnt>`

   * :doc:`cnt/B <compute_cnt>`

   * :doc:`cnt/Es_tot <compute_cnt>`

   * :doc:`cnt/Eb_tot <compute_cnt>`

   * :doc:`cnt/Et_tot <compute_cnt>`

   * :doc:`com <compute_com>`

   * :doc:`com/chunk <compute_com_chunk>`

   * :doc:`contact/atom <compute_contact_atom>`
@@ -163,3 +170,4 @@ KOKKOS, o = USER-OMP, t = OPT. 
   * :doc:`vcm/chunk <compute_vcm_chunk>`

   * :doc:`voronoi/atom <compute_voronoi_atom>`

   * :doc:`xrd <compute_xrd>`

doc/src/Commands_pair.rst

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@@ -60,6 +60,7 @@ OPT. 
   * :doc:`buck/mdf <pair_mdf>`

   * :doc:`buck6d/coul/gauss/dsf <pair_buck6d_coul_gauss>`

   * :doc:`buck6d/coul/gauss/long <pair_buck6d_coul_gauss>`

   * :doc:`cnt/tpm <pair_cnt_tpm>`

   * :doc:`colloid (go) <pair_colloid>`

   * :doc:`comb (o) <pair_comb>`

   * :doc:`comb3 <pair_comb>`

doc/src/atom_style.rst

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@@ -88,6 +88,8 @@ quantities. 
+--------------+-----------------------------------------------------+--------------------------------------+

| *charge*     | charge                                              | atomic system with charges           |

+--------------+-----------------------------------------------------+--------------------------------------+

| *cnt*        | mass, radius, length, buckling, connections, tube id| Carbon nanotubes                     |

+--------------+-----------------------------------------------------+--------------------------------------+

| *dipole*     | charge and dipole moment                            | system with dipolar particles        |

+--------------+-----------------------------------------------------+--------------------------------------+

| *dpd*        | internal temperature and internal energies          | DPD particles                        |
@@ -125,6 +127,7 @@ quantities. 
| *wavepacket* | charge, spin, eradius, etag, cs\_re, cs\_im         | AWPMD                                |

+--------------+-----------------------------------------------------+--------------------------------------+





.. note::



   It is possible to add some attributes, such as a molecule ID, to
@@ -220,6 +223,10 @@ For the *tri* style, the particles are planar triangles and each 
stores a per-particle mass and size and orientation (i.e. the corner

points of the triangle).



For the *cnt* style, the particles represent nodes of Carbon Nanotube

segments, and each stores a per-particle mass, radius, segment

length, tube id, buckling flag, and connections with neighbor nodes.



The *template* style allows molecular topology (bonds,angles,etc) to be

defined via a molecule template using the :doc:`molecule <molecule>`

command.  The template stores one or more molecules with a single copy
@@ -351,6 +358,8 @@ The *spin* style is part of the SPIN package. 
The *wavepacket* style is part of the USER-AWPMD package for the

:doc:`antisymmetrized wave packet MD method <pair_awpmd>`.



The *cnt* style is part of the USER-CNT package.



Related commands

""""""""""""""""

doc/src/compute.rst

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@@ -197,6 +197,13 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` doc 
* :doc:`cluster/atom <compute_cluster_atom>` - cluster ID for each atom

* :doc:`cna/atom <compute_cna_atom>` - common neighbor analysis (CNA) for each atom

* :doc:`cnp/atom <compute_cnp_atom>` - common neighborhood parameter (CNP) for each atom

* :doc:`cnt/Es <compute_cnt>` - Carbon Nanotube (CNT) stretching per node energy

* :doc:`cnt/Eb <compute_cnt>` - CNT bending per node energy

* :doc:`cnt/Et <compute_cnt>` - CNT intertube per node energy

* :doc:`cnt/B <compute_cnt>` - CNT per node buckling flag

* :doc:`cnt/Es_tot <compute_cnt>` - CNT stretching energy

* :doc:`cnt/Eb_tot <compute_cnt>` - CNT bending energy

* :doc:`cnt/Et_tot <compute_cnt>` - CNT intertube energy

* :doc:`com <compute_com>` - center-of-mass of group of atoms

* :doc:`com/chunk <compute_com_chunk>` - center-of-mass for each chunk

* :doc:`contact/atom <compute_contact_atom>` - contact count for each spherical particle
@@ -332,3 +339,8 @@ Related commands 
:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/histo <fix_ave_histo>`



**Default:** none





.. _lws: http://lammps.sandia.gov

.. _ld: Manual.html

.. _lc: Commands_all.html

doc/src/compute_cnt.rst

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.. index:: compute cnt



compute cnt/Es command

=======================



compute cnt/Eb command

=======================



compute cnt/Et command

=======================



compute cnt/B  command

=======================



compute cnt/Es\_tot command

=======================



compute cnt/Eb\_tot command

=======================



compute cnt/Et\_tot command

=======================



Syntax

""""""





.. parsed-literal::



   compute ID group-ID cnt/Es



* ID, group-ID are documented in :doc:`compute <compute>` command

* cnt/Es = style name of the compute command



Examples

""""""""





.. parsed-literal::



   compute 1 all cnt/Es



Description

"""""""""""



These computes define computations for the per-node stretching (cnt/Es),

bending (cnt/Eb), and intertube (cnt/Et) energies, buckling flag (cnt/B),

as well as the total stretching (cnt/Es\_tot), bending (cnt/Eb\_tot), and

intertube (cnt/Et\_tot) energies for each atom (node) in a group.



**Output info:**



These computes calculate per-node (per-atom) vectors (cnt/Es, cnt/Eb, cnt/Et, cnt/B), 

which can be accessed by any command that uses per-atom values from a 

compute as input, and global scalars (cnt/Es\_tot, cnt/Eb\_tot, 

cnt/Et\_tot). See the :doc:`Howto output <Howto_output>` doc page for an 

overview of LAMMPS output options.



The per-atom vector values will be in energy :doc:`units <units>`.



Restrictions

""""""""""""

These computes are part of the USER-CNT package. They are only enabled if 

LAMMPS is built with that package. See the :doc:`Build package <Build_package>`

doc page for more info. In addition, :doc:`cnt pair_style <pair_style>`

must be used.



Related commands

""""""""""""""""



:doc:`dump custom <dump>`



**Default:** none





.. _lws: http://lammps.sandia.gov

.. _ld: Manual.html

.. _lc: Commands_all.html

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