I am trying to use g_wham to analyze an umbrella sampling run (I have
already obtained the fixed version from Dr. Bostick) and am running into
problems running the program, however I think these problems may be of my
own doing (due to poorly selected parameters). The profile xvg file is
giving me results of nan when using only one pull group, looking at the code
and using gdb, this seems to be from values becoming zero and then
propagating until I get a 0/0. This occurs at the beginning of the function
calc_profile. Does anyone have any suggestions on the selection of proper
parameters (number of bins, force constant, anything else). or know of any
limitations of g_wham which may be causing my problem?
Thank you for any assistance you can provide
Robert Fiske
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