[gmx-users] Using Non-bonded interaction
jalemkul at vt.edu
Thu May 29 14:24:02 CEST 2014
On 5/29/14, 4:23 AM, 라지브간디 wrote:
> Anyone tell me how do I use the charmm non-bonded interaction value (epsilon kcal/mol and sigma A from literature) in gromos43a1 format???
You don't. You can't use the parameters of one force field (CHARMM) within
another (Gromos96 43A1). It is fundamentally unsound to try to mix and match
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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