[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

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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Baltimore, MD 21201

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

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