> I want to know the criterion of equilibrium of molecular dynamics, when
> analysize the summary.ETOT, what can be called the system has equilibrated,
> in other words, how much the energy can diviate from the average?
I think the thing to watch is not so much the short-term fluctuations,
but rather the long-term trends of various quantities, to see if they
have leveled off.
Bill
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Received on Sat Oct 24 2009 - 10:30:02 PDT
