[gmx-users] PBSA calculations
jalemkul at vt.edu
Wed Dec 16 19:23:06 CET 2015
On 12/16/15 1:21 PM, Mishelle Oña wrote:
> My polimer has total charge 0, you mean that?
No, I mean what I said. Gpolar = 0 if all of the *atoms* have zero charge.
Anything with a charge has an electrostatic interaction with solvent (continuum
or otherwise). The net charge of a molecule is irrelevant in this context.
>> 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
>> 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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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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