[gmx-users] calculate the ∆SASA for free energy calculation
jalemkul at vt.edu
Mon Aug 25 15:09:41 CEST 2014
On 8/25/14, 5:23 AM, Mahboobeh Eslami wrote:
> i want to calculate free energy by LIE method.
> I need to calculate the∆SASA. i need to calculate SASA in protein-ligand complex simulation and SASA in ligand -water simulation.
> Please guide me how I calculate it.
Run two simulations (complex and ligand in solution) and use g_sas/gmx sasa.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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