[gmx-users] Non-bonded interaction

Justin Lemkul 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


More information about the gromacs.org_gmx-users mailing list