[gmx-users] LJ - SR and Coulbom - SR mdp options

Justin Lemkul jalemkul at vt.edu
Tue Oct 15 03:21:29 CEST 2013

On 10/14/13 2:03 PM, Steven Neumann wrote:
> Dear Gmx Users,
> I want to obtain average Protein-Ligand SR electrostatics and LJ energy
> values using g_energy from NPT equlibration with position restraints. I
> used
> energygrps = Protein LIG
> However, when I run g_energy -f npt.edr -s npt.tpr
> I see neither Protein-LIG for any of them. Would you please advise?

If the terms aren't there, the only explanation is that you didn't specify the 
energygrps that you thought you did.  Use gmxcheck/gmxdump as needed on .edr and 
.tpr files.



Justin A. Lemkul, Ph.D.
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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