Influence of the binning

[burunduk57]

Dear Daniel,

Thank you for implementing the WHAM; I found it very convenient. However, I have an issue with the influence of binning on the shape of the PMF. I've attached the figures with PMFs obtained for the same dataset with the Grossfield and your WHAM programs with different numbers of bins. In the Grossfield implementation, with several bins bigger than 100, PMF becomes relatively smooth and remains the same with increased binning. The two other figures show PMFs with your WHAM (SDs are not shown; these are the free energy values themselves). Relatively smooth PMF is obtained with the smallest number of bins=30, while with an increase in the number of bins, the PMF becomes more and more wavy. What do you think could be done about this?

Thank you, Sofya