[gmx-users] Protein-Ligand complex Implicit simulation
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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