[gmx-users] g_wham PMF profile

David van der Spoel spoel at xray.bmc.uu.se
Sun Mar 13 15:44:15 CET 2011

On 2011-03-13 15.15, anna wrote:
> Thank you!
> and, is there a problem if I'm over-sampling some regions in the case
> where in the other regions I have got a good (not a under-one)
> sampling?
> This over-sampled region can invalidate my DeltaG value?
> best,
> Anna
Check our recent paper
Jochen S. Hub, Bert de Groot and David van der Spoel: g_wham - A free 
weighted histogram analysis implementation including robust error and 
autocorrelation estimates J. Chem. Theor. Comp. 6 pp. 3713-3720 (2010)

g_wham will give you error bars that quantify the convergence of your 
sampling. You need 4.5.3 for this IIRC.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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