[gmx-users] Interaction energy calculation..
jalemkul at vt.edu
Fri Oct 5 12:37:48 CEST 2012
On 10/5/12 6:15 AM, rama david wrote:
> Hi justin,
> I completed the simulation ,
> Now I want to use the selected residues of protein and ligand.
> How to do it
> Would you explain me in detail??
Create a new .tpr file from an .mdp file with suitable energygrps. Use mdrun
-rerun to recalculate energies.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users