[gmx-users] PMF and Histograms

Steven Neumann s.neumann08 at gmail.com
Mon Jan 28 15:00:41 CET 2013

Dear Gmx Users, Dear Justin,

I run umbrella samplig with small molecule binding protein. With 11
windows and 0.2 nm spacing I got:





(I used -min and -max options of g_wham so leftmost and rightmost
hisotgrams are cut)

Each window is 100 ns. Could you please advise me why my PMF curve is
not smooth? The result is something I expect but do not understand the
little sharp edges on my plot.
How can I make it smooth?

Thank you,


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