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

From: Axel Kohlmeyer (
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
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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