[gmx-users] Using Non-bonded interaction

Justin Lemkul jalemkul at vt.edu
Fri May 30 14:27:48 CEST 2014

On 5/29/14, 10:13 PM, 라지브간디 wrote:
> Dear Justin,
> Thanks for your
> reply.
> I am not mixing up the parameter here.
> What i am trying to do here
> In order to reproduce the dipole moments of the CO, I have to
> follow up the specific charges and non-bonded interaction values specified in
> literature in CHARMM format ( For C atom, charge -0.75, ϵ=0.0262
> & σ = 3.83) ( For O atom, charge -0.85, ϵ=0.0262 & σ =
> 3.83).

"CHARMM format" and "CHARMM force field" are different, so what is the origin of 
those parameters?  Were they developed specifically for CHARMM or some other 
force field?  If these parameters were not specifically designed to be 
consistent within Gromos96 43A1, my original point stands - they cannot be 
combined with a force field for which they were not self-consistently derived.

> Could you tell how it can be done? If i cant use them in
> gromos43a1 ff, possible to use in charmm27 provided by gromacs package? or it
> does need any conversion to use in gromacs-charmm27 ff?

Both CHARMM27 and CHARMM36 are fully supported by Gromacs.



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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