[lammps-users] per-atom energy and stress

Hi Steve,

Just a thought. Some time back, I wrote a C code to calculate electrostatic energy using Ewald ( not PPPM) forces per atom as I needed to calculate energy and forces per atom due to that contribution. Please let me know if that could be of any help.


What's the per-atom formula? Is it simple, or does it require
lots of extra calculation? Does the same idea apply to PPPM?


hi lammps-users,

Is it possible to compute the per-atom contribution with Ewald ? e.g. the interaction energy between an cation with a negatively-charged framework.


2007/12/3 Steve Plimpton <[email protected]>

No - per-atom long range energy/stress has not been implemented.
Not even sure how to do it.