Syntax:
compute ID group-ID ebond/atom
Examples:
compute 1 all ebond/atom
Description:
Define a computation that computes the per-atom bond energy for each atom in a group.
The bond energy for each atom is computed by looping over the atoms it is bonded to and computing the bond energy associated with the defined bond_style command for each I-J bond (divided by 2). Thus the sum of per-atom bond energy for all atoms should give the total bond energy of the system.
If two atoms are bonded and only one of them is in the compute group, the energy of the bond is included in the per-atom energy of the atom in the group.
Computation of per-atom bond energy requires a loop thru the bond 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 ebond/atom style.
Restrictions: none
Related commands: none
Default: none