[gmx-users] Protein-ligand interaction calculation
jalemkul at vt.edu
Sat Sep 12 03:27:51 CEST 2015
On 9/11/15 9:46 AM, michael zhenin wrote:
> I have simulated (REMD simulation) a protein complexed with a ligand and
> wanted to know if there is any option for calculating the non bonded
> energies between the protein and the ligand (throughout the entire
Use energygrps in the .mdp file, regenerate new .tpr, and use mdrun -rerun on
the existing trajectories.
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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