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Re: [lammps-users] Pair Coul Wolf
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Re: [lammps-users] Pair Coul Wolf

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 2 Oct 2017 10:14:44 -0400

On Mon, Oct 2, 2017 at 10:00 AM, Matthew Wander <mcfwander@...92......> wrote:
Why two separate calls to ev_Tally?

This has been bothering me for some time, and I think may be a major source of difficulty in trying to integrate the use of wolf charges into vmm. As far as I understand wolf charge it should be two summations one over just i and the other over i-j, the first being a charge background term and the second the more traditional pairwise interaction. Its really the first call to ev_Tally that bothers me. The second makes more sense. Why can't you just add the energy from the first part into the second? 

​because the first call is only adding terms to atom i and thus not a pairwise term, while the second​ attributes contributions to both atoms in a pair i j with i != j.
so it actually matches perfectly with the two sums you are talking about.




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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.