pairInteraction and PME?

From: Michael LeVine (michaelvlevine_at_gmail.com)
Date: Mon Sep 11 2017 - 19:20:59 CDT

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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)?

Thanks!

Michael

-- 
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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