[gmx-users] Bin size for Umbrella Sampling Analysis

Kevin C Chan cchan2242-c at my.cityu.edu.hk
Sat May 23 21:10:09 CEST 2015

Dear Users,

I'm currently doing analysis of results of umbrella sampling. To guarantee
the reliability of the PMF profile, I plot the histograms to check the
overlapping of them. While we have to set a bin size for the analysis, I
found the bin size affect the overlapping of the histograms. For instance,
a larger bin size (e.g. 1600 for a PMF profile over 30A distance) will
cause a visually poorer overlapping of the histograms than a smaller bin
size (e.g. 200).

1) Is this normal? Can anyone share any experience on this?

2) What is the best bin size for an umbrella sampling analysis?

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