[gmx-users] PBSA calculations
samimishu at hotmail.com
Wed Dec 16 19:21:42 CET 2015
My polimer has total charge 0, you mean that?
> To: gmx-users at gromacs.org
> From: jalemkul at vt.edu
> Date: Wed, 16 Dec 2015 13:18:48 -0500
> Subject: Re: [gmx-users] PBSA calculations
> 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
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