[gmx-users] g_energy and g_analyze give different averages

Ragnarok sdf fabracht1 at gmail.com
Thu Aug 27 18:47:11 CEST 2009

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

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