[gmx-users] from amber to opls
jalemkul at vt.edu
Thu May 22 23:25:04 CEST 2014
On 5/22/14, 5:19 PM, Rebeca García Fandiño wrote:
> I have done a simulation of an organic molecule (a cyclodextrin) using GAFF/AMBER parameters, and I would like to compare the results using another force-field (OPLS or CHARMM). Is there any direct way to go from the topology for AMBER to the topology for OPLS or CHARMM?
You can't simply translate one force field to another. You need to derive a new
topology that is consistent with the other force field. For CHARMM, you can use
the ParamChem server to derive parameters under CGenFF; the output topologies
are generally very high quality, though some small empirical adjustments may be
necessary, but the majority of the hard work is already done :)
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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