[gmx-users] Re: g_energy and g_analyze give different averages
fabracht1 at gmail.com
Fri Aug 28 14:30:37 CEST 2009
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
> > > 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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