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Update and rename pair_sw_3b_table.rst to pair_sw_angle_table.rst

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changed documentation and file name from sw/3b/table to sw/angle/table
This commit is contained in:
Christoph Scherer
2022-06-01 14:24:40 +02:00
committed by GitHub
parent 8dfa4a8682
commit ebce66389e
1 changed files with 9 additions and 9 deletions
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18
doc/src/pair_sw_3b_table.rst → doc/src/pair_sw_angle_table.rst
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@ -1,6 +1,6 @@
.. index:: pair_style sw/3b/table
.. index:: pair_style sw/angle/table
pair_style sw/3b/table command
pair_style sw/angle/table command
==============================
Syntax
@ -10,7 +10,7 @@ Syntax
pair_style style
* style = *sw/3b/table*
* style = *sw/angle/table*
Examples
@ -18,7 +18,7 @@ Examples
.. code-block:: LAMMPS
pair_style sw/3b/table
pair_style sw/angle/table
pair_coeff * * spce.sw type
pair_coeff * * GaN.sw Ga N Ga
@ -26,7 +26,7 @@ Examples
Description
"""""""""""
The *sw/3b/table* style is a modification of the original
The *sw/angle/table* style is a modification of the original
:doc:`pair_style sw <pair_sw>`. It has been developed for coarse-grained
simulations (of water) (:ref:`Scherer1 <Scherer1>`), but can be employed
for all kinds of systems. It computes a modified 3-body
@ -48,12 +48,12 @@ system of atoms as
where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
three-body term. The summations in the formula are over all neighbors J
and K of atom I within a cutoff distance :math:`a \sigma`.
In contrast to the original *sw* style, *sw/3b/table* allows for a flexible
In contrast to the original *sw* style, *sw/angle/table* allows for a flexible
three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which is read in
as a tabulated interaction. It can be parameterized with the csg_fmatch app of VOTCA
as available at: https://gitlab.mpcdf.mpg.de/votca/votca.
Only a single pair_coeff command is used with the *sw/3b/table* style
Only a single pair_coeff command is used with the *sw/angle/table* style
which specifies a modified Stillinger-Weber potential file with parameters for all
needed elements. These are mapped to LAMMPS atom types by specifying
N_el additional arguments after the ".sw" filename in the pair_coeff command,
@ -78,7 +78,7 @@ The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
element in the SW file. The final C argument maps LAMMPS atom type 4
to the C element in the SW file. If a mapping value is specified as
NULL, the mapping is not performed. This can be used when a *sw/3b/table*
NULL, the mapping is not performed. This can be used when a *sw/angle/table*
potential is used as part of the *hybrid* pair style. The NULL values
are placeholders for atom types that will be used with other
potentials.
@ -298,7 +298,7 @@ in the tutorial folder.
Related commands
""""""""""""""""
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style 3b/table <pair_3b_table>`
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style threebody/table <pair_threebody_table>`
----------