[gmx-users] binding Free energy

Justin Lemkul jalemkul at vt.edu
Thu Oct 23 16:50:49 CEST 2014

On 10/23/14 10:35 AM, Urszula Uciechowska wrote:
> Dear gromacs user,
> I would like to calculate Binding Free Energy Calculations for my
> protein-DNA complex (already run for 50ns). Is there any manual or
> tutorial (for more complex systems) available?

See published methods like g_mmpbsa (very recent) or GMXAPBS.



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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