On 7/31/13 7:00 AM, Mohsen Ramezanpour wrote:
Hi everyone
How can we have an error estimation for Gibbs binding free energy when
I do umbrella sampling and PMF profile?
Actually I did an umbrella sampling for protein and ligand complex and
I have a PMF profile now but I do not know how much is my error!
Read g_wham -h and the associated g_wham paper referenced in the Gromacs manual.
It explains everything.
-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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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