[gmx-users] Protein-Ligand complex Implicit simulation

Justin Lemkul jalemkul at vt.edu
Tue May 19 02:30:48 CEST 2015

On 5/18/15 3:35 PM, sunita gupta wrote:
> Hello Everyone,
> I am trying to do protein-ligand complex simulation with implicit solvent
> parameters using gromacs. As, ligand parameters are not present in
> gbsa.itp, I added all the possible atomtypes and their van der wall radii
> from gaff ff and  also managed to get get the HCT paremeters. Still its
> giving errors....Anyone please suggest me how to proceed further.

Without knowing what errors you're getting, the only answer is "you're still 
doing something wrong."  Ask a generic question, get a generic answer :)



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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