AMBER Archive (2009)

Subject: Re: [AMBER] the criterion of equilibrium

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sat Oct 24 2009 - 12:19:09 CDT

> 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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