[gmx-users] umbrella Sampling and PMF- Error estimation

Justin Lemkul jalemkul at vt.edu
Wed Jul 31 13:40:38 CEST 2013

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 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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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