From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Oct 19 2010 - 08:42:15 CDT
> none that i know. the NBFIX error is a bit of a misnomer.
perhaps i should add an explanation where NBFIX is used in CHARMM, too.
NBFIX is a section in a CHARMM parameter file. it is rather small
and mostly covers non- bonded parameter overrides for "strange"
entities like divalent cations, which are near impossible to model
well with a simple pairwise additive potential in the first place.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://sites.google.com/site/akohlmey/ Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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