[gmx-users] Umbrella Sampling and Histogram

Agnivo Gosai agnivogromacs14 at gmail.com
Sun Feb 22 00:21:10 CET 2015

Dear Users

I am sharing my umbrella sampling results in line with my previous posts
and queries.

So, here are my data :

This is the Bootstrap profiles plot. I use -nBootstrap = 100 and -bins =
>From the xvg file I found the standard deviation to hover around 1.0
This is the PMF generated over 43 windows of 0.1 nm spacing.​
The histogram distribution looks bad to me. I need to modify window spacing
for a proper overlap.​
>From the g_wham paper by Jochen Hub et.al I think the PMF converged from
the standpoint of error analysis.

What are your opinions ?

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

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