[gmx-users] Charmm to gromacs

[Justin Lemkul]

On 8/9/14, 4:35 AM, Abu Naser wrote:
> Thank you Justin. This is very useful for me. I have a question regarding
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>> (and by -1 since CHARMM specifies these values as negative, but Gromacs uses a different >convention)
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>   I have been wondering what is the Gromacs' convention. Is it just the +ve value after conversion?
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Yes, sigma and epsilon are always positive in Gromacs force field files.

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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