574e4067dc
This is the first step for moving the documentation format from *.txt to the *.rst format. In the last years we've been automatically converting txt files from Steve's markup into RST to generate the documentation pages via Sphinx. The decision has now been made to fully migrate to RST and avoid the conversion in the future. This will enable us to fully use RST and Sphinx to improve the documentation. For the intermediate period, while there are still pending PRs with documentation changes, we will keep both source files and update the RST files accordingly.
41 lines
2.5 KiB
ReStructuredText
41 lines
2.5 KiB
ReStructuredText
Pair styles
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===========
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Classes that compute pairwise interactions are derived from the Pair
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class. In LAMMPS, pairwise calculation include many-body potentials
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such as EAM or Tersoff where particles interact without a static bond
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topology. New styles can be created to add new pair potentials to
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LAMMPS.
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Pair\_lj\_cut.cpp is a simple example of a Pair class, though it
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includes some optional methods to enable its use with rRESPA.
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Here is a brief description of the class methods in pair.h:
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+---------------------------------+-------------------------------------------------------------------+
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| compute | workhorse routine that computes pairwise interactions |
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+---------------------------------+-------------------------------------------------------------------+
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| settings | reads the input script line with arguments you define |
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+---------------------------------+-------------------------------------------------------------------+
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| coeff | set coefficients for one i,j type pair |
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+---------------------------------+-------------------------------------------------------------------+
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| init\_one | perform initialization for one i,j type pair |
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+---------------------------------+-------------------------------------------------------------------+
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| init\_style | initialization specific to this pair style |
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+---------------------------------+-------------------------------------------------------------------+
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| write & read\_restart | write/read i,j pair coeffs to restart files |
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+---------------------------------+-------------------------------------------------------------------+
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| write & read\_restart\_settings | write/read global settings to restart files |
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+---------------------------------+-------------------------------------------------------------------+
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| single | force and energy of a single pairwise interaction between 2 atoms |
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+---------------------------------+-------------------------------------------------------------------+
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| compute\_inner/middle/outer | versions of compute used by rRESPA |
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+---------------------------------+-------------------------------------------------------------------+
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The inner/middle/outer routines are optional.
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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