Re: Amber topology in CUDA NAMD - can it be done?

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.

cheers,
   axel.

-- 
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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