[gmx-users] Charmm to gromacs
jalemkul at vt.edu
Sat Aug 9 13:02:34 CEST 2014
On 8/9/14, 4:35 AM, Abu Naser wrote:
> Thank you Justin. This is very useful for me. I have a question regarding
>> (and by -1 since CHARMM specifies these values as negative, but Gromacs uses a different >convention)
> I have been wondering what is the Gromacs' convention. Is it just the +ve value after conversion?
Yes, sigma and epsilon are always positive in Gromacs force field files.
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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