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

From: Matthew Wander <mcfwander@...24...>
Date: Mon, 2 Oct 2017 10:00:05 -0400

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?