[gmx-users] Non-bonded interaction
jalemkul at vt.edu
Sat May 31 21:19:06 CEST 2014
On 5/31/14, 8:43 AM, 라지브간디 wrote:
> Dear justin,
> Could tell me how do I convert those non-bonded values between CHARMM and gromos431 ?
> I am unaware of this conversion.
Just for clarity, converting between CHARMM FF parameters to the Gromos FF will
result in a junk simulation. Converting CHARMM units for use in Gromacs
software (note the difference between Gromos and Gromacs!) is simple:
CHARMM Rmin/2 -> Gromacs sigma: multiply by 2 to get Rmin, convert to sigma by
multiplying by 2^(-1/6), then multiply by 0.1 to convert A -> nm
Epsilon: multiply the CHARMM value by 4.184 to convert kcal/mol to kJ/mol
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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