[gmx-users] About spacing in umbrella sampling

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 13 19:25:18 CET 2012

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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