[gmx-users] PBSA calculations
jalemkul at vt.edu
Wed Dec 16 19:19:00 CET 2015
On 12/16/15 1:04 PM, Mishelle Oña wrote:
> HiI have a question about calculation of solvation energy using PBSA. From this approach the G solvation is the sum of the G polar + G nonpolar energy, if I am calculating the solvation of a nonpolar molecule in water I want to know if iin this case G polar is 0? Samara
Only if all the atoms have zero charge.
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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