Re: [AMBER-Developers] About the reproducibility of MD simulations

From: David A Case <>
Date: Mon, 5 Jun 2017 10:54:19 -0400

On Mon, Jun 05, 2017, Pengfei Li wrote:

> I have performed two simulations with the same random seed but got
> different results. Except the random seed, what are the other factors
> that influence the reproducibility of the MD simulation? Thanks!

> It was pemed.MPI. Both used 16 cpus.

There is a (brief) discussion of this as well on p. 24 of the 2017 Amber
Reference Manual.


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Received on Mon Jun 05 2017 - 08:00:05 PDT
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