[gmx-users] PBSA calculations

[Justin Lemkul]

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.

-Justin

> Samara
>
>> 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
>>
>> --
>> ==================================================
>>
>> 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
>> http://mackerell.umaryland.edu/~jalemkul
>>
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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
http://mackerell.umaryland.edu/~jalemkul

==================================================