[gmx-users] produce charrmm topology
jalemkul at vt.edu
Tue Aug 2 13:31:08 CEST 2016
On 8/2/16 2:35 AM, a.omidi at shirazu.ac.ir wrote:
> I have produced a ligand by ATB
> now I want to run it with charmm36 ff
> cold you tell me How I can convert gromos topology to charmm topology?
You can't. GROMOS and CHARMM use a fundamentally different form (united-atom
vs. all-atom) and have very different parametrization strategies. If you want a
CHARMM topology, generate it using e.g. https://cgenff.paramchem.org/
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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