[gmx-users] Bin size for umbrella sampling analysis

Kevin C Chan cchan2242-c at my.cityu.edu.hk
Wed May 27 07:29:10 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?

Any answer is highly appreciated.

Thanks in advance,
City University of Hong Kong

More information about the gromacs.org_gmx-users mailing list