Hi,
On Apr 27, 2007, at 12:24 PM, merc mertens wrote:
the average energies from the log and the xvg do not match. does
anybody know what is wrong here?
thank you in advance,
Nothing wrong. The statistics reported to stdout by g_energy is based
on values from _all_ steps in the simulation, even those you didn't
write to the energy file (how we do this is described in one of the
appendices to the manual).
The average you calculate in xmgrace (or whatever) is only based on
the steps you wrote the energy values.
Cheers,
Erik
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