Syntax:
compute ID group-ID epair/atom
Examples:
compute 1 all epair/atom
Description:
Define a computation that computes the per-atom pairwise energy for each atom in a group. This can be output via the dump custom command.
The pairwise energy for each atom is computed by looping over its neighbors and computing the energy associated with the defined pair_style command for each IJ pair (divided by 2). Thus the sum of per-atom energy for all atoms should give the total pairwise energy of the system.
For force fields that include a contribution to the pairwise energy that is computed as part of dihedral terms (i.e. 1-4 interactions), this contribution is not included in the per-atom pairwise energy.
Computation of per-atom pairwise energy requires a loop thru the neighbor list and inter-processor communication, so it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each of a epair/atom style.
Restrictions: none
Related commands: none
Default: none