11.4. Pair styles
Classes that compute pairwise interactions are derived from the Pair class. In LAMMPS, pairwise calculation include many-body potentials such as EAM or Tersoff where particles interact without a static bond topology. New styles can be created to add new pair potentials to LAMMPS.
Pair_lj_cut.cpp is a simple example of a Pair class, though it includes some optional methods to enable its use with rRESPA.
Here is a brief description of the class methods in pair.h:
|compute||workhorse routine that computes pairwise interactions|
|settings||reads the input script line with arguments you define|
|coeff||set coefficients for one i,j type pair|
|init_one||perform initialization for one i,j type pair|
|init_style||initialization specific to this pair style|
|write & read_restart||write/read i,j pair coeffs to restart files|
|write & read_restart_settings||write/read global settings to restart files|
|single||force and energy of a single pairwise interaction between 2 atoms|
|compute_inner/middle/outer||versions of compute used by rRESPA|
The inner/middle/outer routines are optional.