[gmx-users] How to treat c=c double bonds in gromos54a7 forcefield

Justin Lemkul jalemkul at vt.edu
Thu Jul 16 02:35:12 CEST 2015

On 7/15/15 9:52 AM, Isser, Ariel Y. wrote:
> Hi,
> I noticed in the gromos54a7.ff folder that the .itp file for the lipid popc written to correspond with the gromos54a7 forcefield treats the covalent bond interactions of c=c double bonds the same as the .rtp entry for aromatic c=n bonds.
> Is this the proper way of handling c=c double bonds or is there a more precise alternative.

Many bonded parameters are shared between different moieties.  If this is what 
is in the force field, this is what has been parametrized and found to be 
adequate according to its authors.



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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