[gmx-users] calculate the ∆SASA for free energy calculation

Justin Lemkul 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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