[gmx-users] Re: Re: Re: Flat energy profile in g_wham
yakovenko_a at ukr.net
Mon Aug 30 21:31:08 CEST 2010
I don't know in advance which of them are redundant; moreover I am surprised if better scan of configuration space is something weird. Anyway I removed some windows (see histograms here http://picasaweb.google.ca/117558205101329348732/G_wham#5511287294315721970) and now PMF profile is 0.000000e+00 anywhere along z... Any ideas?
Looks to me like your windows overlap too much - there is complete redundancy in
many of them, such that it looks like several of your windows are completely
unnecessary. See the example histogram in the PMF tutorial for a more "normal"
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