Re: [AMBER] Does the frequency of output affect MD simulation in AMBER10?

From: Bill Ross <>
Date: Mon, 12 Apr 2010 11:13:25 -0700 (PDT)

How did you equilibrate before the 2 'equivalent' runs?
If running in parallel, runs can diverge because of different order
of execution involving timing of interprocessor communication. Such
divergence may be more extreme in a simulation that wasn't well-
equilibrated first. It could be interesting to re-run one of the
existing trajectories, and see how it compares to the original run.


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Received on Mon Apr 12 2010 - 11:30:03 PDT
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