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.