[gmx-users] Umbrella Sampling and Histogram

Agnivo Gosai agnivogromacs14 at gmail.com
Fri Feb 20 03:50:16 CET 2015

Dear Users

This is my earlier post wherein I received useful suggestion from Dr.


Earlier for my system , I was doing a 1 ns Umbrella Sampling run for each
window and my histogram looked like this :- ​
Now, I , kept all other stuff ( e.g. spring constant same ) only increased
my simulation time to 10 ns. My histogram now looks like this :-

I think the shape of the histograms is OK now, they dont appear rocky and
broken. I suppose I need proper overlap at present with regards to window
spacing and all.

Kindly review and suggest.

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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