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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