Re: Does NAMD have some way to test the result?

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Oct 03 2014 - 22:17:05 CDT

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On Fri, Oct 3, 2014 at 10:50 PM, ukulililixl <ukulililixl_at_gmail.com> wrote:
> hello!
> each time we run the same sample we will have different results,is there any
> way to test whether the result is acceptable?

please update your understanding of MD and particularly statistical mechanics.
MD is chaotic (like any system of coupled partial differential
equations) and thus trajectories will diverge exponentially, yet they
will sample the same phase space and converged ensemble averages will
be the same.

axel.

>
>

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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