[gmx-developers] Force Field validation

Justin Lemkul 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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