[gmx-users] Using Non-bonded interaction

Justin Lemkul 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 
force fields.



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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