[gmx-users] why deltaG=0?
jalemkul at vt.edu
Sun Jun 8 17:41:55 CEST 2014
On 6/8/14, 3:38 AM, Albert wrote:
> I am using g_lie to evaluate my ligand binding affinity with command:
> g_lie_mpi -f ener.edr -e 10000 -ligand POC
> but I get following results:
> Opened ener.edr as single precision energy file
> Using the following energy terms:
> Back Off! I just backed up lie.xvg to ./#lie.xvg.2#
> Last energy frame read 8114 time 10253.000
> DGbind = 0.000 (0.000)
> gcq#165: "Welcome to the Power Age" (2 Unlimited)
> I am just wondering what's happennig?
Probably a combination of things, including not saving the right energy groups
and missing several important command-line options.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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