[gmx-users] GROMOS vs. CHARMM dihedrals
jalemkul at vt.edu
Tue Feb 24 19:22:39 CET 2015
On 2/24/15 1:19 PM, Bianca Villavicencio wrote:
> Hi all,
> I was wondering about interchangeability of proper dihedral parameters
> between GROMOS and CHARMM force fields. I am building a new, non-proteic
> residue, and I would like to use parameters from my GROMOS structure for
> the CHARMM simulation. Specifically, I would like to use the proper
> dihedral definitions from GROMOS in the CHARMM simulation. Is it OK to do
No. Dihedrals, in general, are poorly transferable between similar chemical
groups within a force field. Trying to transfer them between totally different
force fields is unreasonable.
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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