[gmx-users] why deltaG=0?

[Justin Lemkul]

On 6/8/14, 3:38 AM, Albert wrote:
> Hello:
>
> 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:
> LJ:
> Coul:
>
> 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

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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