[gmx-users] Umbrella Sampling and Histogram

[Agnivo Gosai]

Dear Users

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

http://comments.gmane.org/gmane.science.biology.gromacs.user/74659

Earlier for my system , I was doing a 1 ns Umbrella Sampling run for each
window and my histogram looked like this :- ​
 HISTO
<https://docs.google.com/file/d/0B-U8uULVZjfRQXcyUkI2bXhBcVE/edit?usp=drive_web>
​
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 :-

​
 hist
<https://docs.google.com/file/d/0B-U8uULVZjfRcVhLN196TXdxcm8/edit?usp=drive_web>
​
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.