From: Peter Freddolino (petefred_at_umich.edu)
Date: Tue Sep 15 2015 - 20:11:32 CDT
You can get some background on all of this from the thread at http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2008-2009/2970.html
I remember working through Floris’s derivations off-list and coming to the same conclusion, but I cannot bloody remember why at present. I’ll email him and you off list to try to jog my memory.
> On Sep 1, 2015, at 10:31 AM, Brian Radak <brian.radak.accts_at_gmail.com> wrote:
> 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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