[gmx-users] Free energy calculation
jalemkul at vt.edu
Mon Nov 28 14:33:48 CET 2016
On 11/28/16 8:02 AM, Khadija Amine wrote:
> Thank you Williams.
> I should try the umbrella sampling tutorial?
> My complex is simulated during 20ns. The starting files for free energy
> computing should be the MD production files?
Free energy of what? The tutorial suggested before is useful for computing a
free energy of binding between proteins.
> *Khadija AMINE*
> *Computational Biology*
> *Postdoctoral Research Associate*
> *Carnegie Mellon University*
> On Mon, Nov 28, 2016 at 12:56 PM, Khadija Amine <kh.amine1 at gmail.com> wrote:
>> Dear Gromacs users,
>> I have a system of protein-protein interaction.
>> Is it possible to calculate the free energy of the complex?
>> If it so, could you please give me an efficient tool to compute the free
>> energy calculation.
>> Any suggestion. Thank you
>> *Khadija AMINE*
>> *Computational Biology*
>> *Postdoctoral Research Associate*
>> *Carnegie Mellon University*
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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