jalemkul at vt.edu
Mon Aug 17 20:12:47 CEST 2015
On 8/16/15 12:38 PM, elham tazikeh wrote:
> Dear GMX Users
> is there anyone to help me in g_mmpbsa using for binding free energy
> i have questions about *.mdp files as polar.mdp or....
> for instance: what is the value of pdie in protein-ligand combinations
> i really appriciate for any help
Their documentation seems quite comprehensive:
pdie is the internal dielectric of the solute (protein) hence (p)(die) = pdie.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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