Is there a correct way to obtain the standard deviation for these data sets?
> > 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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