3.4. Pair stylesΒΆ

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:


workhorse routine that computes pairwise interactions


reads the input script line with arguments you define


set coefficients for one i,j type pair


perform initialization for one i,j type pair


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


force and energy of a single pairwise interaction between 2 atoms


versions of compute used by rRESPA

The inner/middle/outer routines are optional.