[gmx-users] Umbrella Sampling and Histogram
agnivogromacs14 at gmail.com
Fri Feb 20 03:50:16 CET 2015
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
Grad Student, Iowa State University.
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