[gmx-users] PBSA calculations

Justin Lemkul 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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