[gmx-users] g_wham errors

Robert fiske rfiske_ at hotmail.com
Thu Aug 3 20:27:54 CEST 2006

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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