[gmx-users] free energy

[Justin Lemkul]

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

-- 
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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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