LJcorrection + switching?

From: Brian Radak (brian.radak.accts_at_gmail.com)
Date: Tue Sep 01 2015 - 09:31:34 CDT

Can anyone comment or direct me to a resource describing the expression
used for the LJ tail corrections (both energy and virial) when potential
switching is on? The manual seems to indicate the work by Michael Shirts,
et al. concerning corrections in heterogeneous systems, but that paper does
not explicitly address use of a switching function.

Furthermore, I'm a bit perplexed that the same equation is used for both
corrections. It also does not appear to be derived in any way that I am
familiar with, nor have the expected limiting behavior when either of the
cutoff values become large/small.


Brian Radak
Postdoctoral Scholar
University of Chicago
Department of Biochemistry & Molecular Biology
Gordon Center for Integrative Science, W323A
929 E. 57th St.
Chicago, IL 60637-1454
Tel: 773/834-2812
e-mail: radak_at_uchicago.edu

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