[gmx-users] About spacing in umbrella sampling

[Justin A. Lemkul]

vidhya sankar wrote:
> Dear justin, Thanks for your previous reply
> 
> which one is reliable  to get desired spacing in umbrella sampling 
> either from output of  g_dist or from  pullx.xvg?
> 

They should be equivalent.

> If i choose spacing from pullx.xvg will it affect the result ? (poor  
> sampling and poor free energy calculation).

The only way you get a poor result is if you have insufficient overlap or poor 
sampling of the configurations in each window.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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