[gmx-users] Re: Re: Re: Flat energy profile in g_wham

[alexander yakovenko]

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?  
Alex  
  
    
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"  
histogram.  
  
-Justin      
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100830/eeff056a/attachment.html>