Hello, I am trying to calculate the binding energy between two monomers in three different dimers, using PMF (Umbrella Sampling method) and following Justin's tutorial. Using 100 windows separated 0.05 nm I get the PMFs represented in "pmf_using_100_points.pdf" (attached), and using 50 windows separated 0.1 nm I get different PMF results, represented in "pmf_using_50_points.pdf" How is it possible to obtain so different results depending on the number of windows used in the Umbrella Sampling Calculation? Any help is appreciated. Thanks a lot in advance! Best wishes, Rebeca.
Dr. Rebeca Garcia
Santiago de Compostela University
Spain
pmf_using_100points.pdf
Description: Adobe PDF document
pmf_using_50points.pdf
Description: Adobe PDF document
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