[gmx-users] free energy

[Kieu Thu Nguyen]

Dear Kiana,

You can contact with Paissoni Cristina (email: paissoni.cristina at hsr.it) to
get tool using MM/PBSA with GROMACS.
Hope it help :)

Cheers,
Kieu Thu


On Tue, Nov 5, 2013 at 7:18 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/5/13 3:45 AM, kiana moghaddam wrote:
>
>> Dear GMX Users
>>
>>
>>
>> I am using parmbsc0 force field to study DNA-ligand interaction but my
>> problem is free energy calculation (MMPBSA) for this interaction. How can I
>> calculate free energy using MMPBSA approach?
>>
>> Thank you very much for your time and consideration.
>>
>>
> An identical question was asked on the list last week, including responses
> about external software that will do these calculations.  Gromacs does not
> do MM/PBSA, but other programs will.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
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