ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Initial commit for pair style srp-react files

Browse Source
This commit is contained in:
Vaibhav Palkar
2022-07-06 10:55:14 -04:00
parent b8acd2e31d
commit b7457fe834
15 changed files with 23630 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
doc/src/pair_srp.rst
View File

@ -1,18 +1,23 @@
.. index:: pair_style srp
.. index:: pair_style srp/react
pair_style srp command
======================
pair_style srp/react command
============================
Syntax
""""""
.. code-block:: LAMMPS
pair_style srp cutoff btype dist keyword value ...
pair_style srp/react cutoff btype dist react-id keyword value ...
* cutoff = global cutoff for SRP interactions (distance units)
* btype = bond type to apply SRP interactions to (can be wildcard, see below)
* distance = *min* or *mid*
* react-id = id of either fix bond/break or fix bond/create
* zero or more keyword/value pairs may be appended
* keyword = *exclude*
@ -36,13 +41,19 @@ Examples
pair_coeff 1 2 none
pair_coeff 2 2 srp 40.0
fix create all bond/create 100 1 2 1.0 1 prob 0.2 19852
pair_style hybrid dpd 1.0 1.0 12345 srp/react 0.8 * min create exclude yes
pair_coeff 1 1 dpd 60.0 50 1.0
pair_coeff 1 2 none
pair_coeff 2 2 srp/react 40.0
pair_style hybrid srp 0.8 2 mid
pair_coeff 1 1 none
pair_coeff 1 2 none
pair_coeff 2 2 srp 100.0 0.8
Description
"""""""""""
Style *srp* computes a soft segmental repulsive potential (SRP) that
acts between pairs of bonds. This potential is useful for preventing
@ -121,6 +132,18 @@ at the cutoff distance :math:`r_c`.
----------
Pair style *srp/react* interfaces the pair style *srp* with the
bond breaking and formation mechanisms provided by fix *bond/break*
and fix *bond/create*, respectively. When using this pair style, whenever a
bond breaking (or formation) reaction occurs, the corresponding fictitious
particle is deleted (or inserted) during the same simulation time step as
the reaction. This is useful in the simulation of reactive systems involving
large polymeric molecules :ref:`(Palkar) <Palkar>` where the segmental repulsive
potential is necessary to minimize topological violations, and also needs to be
turned on and off according to the progress of the reaction.
----------
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@ -178,3 +201,8 @@ The default keyword value is exclude = yes.
**(Sirk)** Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
Chem Phys, 136 (13) 134903, 2012.
.. _Palkar:
**(Palkar)** Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022

1
doc/src/pair_style.rst
View File

@ -347,6 +347,7 @@ accelerated styles exist.
* :doc:`spin/magelec <pair_spin_magelec>` -
* :doc:`spin/neel <pair_spin_neel>` -
* :doc:`srp <pair_srp>` -
* :doc:`srp/react <pair_srp>` -
* :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential
* :doc:`sw/angle/table <pair_sw_angle_table>` - Stillinger-Weber potential with tabulated angular term
* :doc:`sw/mod <pair_sw>` - modified Stillinger-Weber 3-body potential