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.
[email protected] http://folding.bmc.uu.se
--
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