[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

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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