Re: [AMBER] Changing two conditions simultaneously in pmemd

From: Hannes Loeffler <>
Date: Mon, 18 May 2015 15:18:38 +0100

On Mon, 18 May 2015 15:13:14 +0100
Juan Eiros Zamora <> wrote:

> Hi all,
> I'm aware that even if I do exactly the same preparation of the
> system I will get differences on the results, as that is the nature
> of MD, but all in all the conclusions of the study should be the same.

The setup protocol should be your least worry here. You will need to
reach statistical convergence most likely through multiple runs. This
of course assumes that the original authors did the same...


AMBER mailing list
Received on Mon May 18 2015 - 07:30:08 PDT
Custom Search