[gmx-developers] Force Field validation
jalemkul at vt.edu
Tue Jun 10 14:10:58 CEST 2014
On 6/10/14, 2:35 AM, Alexey Shvetsov wrote:
> Hi all!
> Are there some common GROMACS workflow to validate forcefields and/or
> forcefields additions like glycam?
> I have converted GLYCAM forcefield to gromacs format. However it has large
> number of building blocks (~2.5k). GROMACS should have case sensetive building
> block names to deal with it
The first thing I'd do is scan across the different molecules and do
single-point energy evaluations in Gromacs and a known implementation,
presumably Amber. That should give a good indication that the parameters have
been ported over correctly.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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