[gmx-users] GROMOS vs. CHARMM dihedrals

Justin Lemkul 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
> so?

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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