[gmx-users] Error bars - g_wham

Steven Neumann s.neumann08 at gmail.com
Tue Feb 19 15:22:51 CET 2013

Dear Gmx Users,

I run 10 US windows of 100 ns each - ion binding protein. I have a
great convergence of profiles and good windows overlap.I tried to see
PMF profiles from 10-30, 30-50, 50-70, 70-100 ns and they look very
similar (Max. error would be 0.2 kcal/mol). The overal deltaG is about
-5 kcal/mol.

When I use g_wham with -nBootsrap 200 and -bins 200 I get error bars
of -1.2 kcal/mol which is very significant.
How can I impove my error bars? Why they are so large?


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