[lammps-users] per-atom energy and stress

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1

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.

Regards,
Vikas

2

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

Steve

3

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.

Liu

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

4

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

Steve