[gmx-users] g_energy and g_analyze give different averages

[David van der Spoel]

Ragnarok sdf wrote:
> When analysing FEP simulations. After running g_energy -f fep000.edr -f2
> fep_000-005.edr for obtaining the dF = -kT ln < exp(-(EB-EA)/kT) >A I tried
> to obtain the standard deviation for this ensemble average using g_analyze
> -f runavg.xvg, but I've noticed that the average values are quite different
> 
> 
g_energy takes all values during your simulation into account, g_analyze 
only the printed datapoints.

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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se