pairInteraction and PME?

From: Michael LeVine (
Date: Mon Sep 11 2017 - 19:20:59 CDT

Hi all,

When pairInteraction is used to calculate the interaction between two
groups of atoms with PME, how do the long-range interactions contribute? It
is my understanding that once using PME, the long-range electrostatic terms
can't be trivially decomposed. Does pairInteraction only output the
short-range terms, or also include the total long-range electrostatics (and
thus both between and within group)?



Michael V. LeVine, PhD
Institute Fellow, Institute for Computational Medicine
Instructor in Physiology and Biophysics
Instructor in Computational Biomedicine
Department of Physiology and Biophysics, Weill Cornell Medicine

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