[gmx-users] Modifying force field for graphene

Justin Lemkul jalemkul at vt.edu
Tue Jul 11 19:05:50 CEST 2017

On 7/11/17 10:34 AM, ‪Mohammad Roostaie‬ ‪ wrote:
> Hi All,
> I want to simulate graphene by using OPLS_AA force field. Does this force field need any modification for graphene simulation?If yes, do you have any link tutorial for the modification?

What do you find when investigating the literature on the use of OPLS for 
graphene simulations?



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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