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

[Mohsen Ramezanpour]

Thank you for your reply Dr. Justin

On 7/31/13, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> 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
>
> --
> ==================================================
>
> 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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