[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
overlap?
Thanks,
Anna
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