[gmx-users] g_wham PMF profile

battistia at libero.it battistia at libero.it
Sun Mar 13 12:48:47 CET 2011

Dear all

I'd like to get the PMF using g_wham after umbrella sampling. I saw that PMF 
profile dipend very strong from the windows selected in the z (reaction 
coordinate) direction.
My idea is that the result of this method is much more qualitative than 
quantitative. Are you in agreement with me?
My question is this. In the g_wham calculation,  can I use two windows if I 
have a "great exentended" overlap of z sampling into them?
Or is it necessary an  overlap between adjacent windows,  but no a so big 



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