[gmx-users] Re: gmx-users Digest, Vol 15, Issue 6

Pim Schravendijk schraven at mpip-mainz.mpg.de
Tue Jul 5 14:59:46 CEST 2005

> Date: Mon, 04 Jul 2005 11:18:54 -0400
> From: Brian Stephenson <bcstephe at MIT.EDU>
> Subject: [gmx-users] restarting runs
> Hi all,
> ...
> I've  noticed things like this using GROMACS before--when I restart runs 
> using my old output as my new starting point,
> the initial behavior seems unequilibrated.
> ...
> Any suggestions will be much appreciated!
> Thanks,
> Brian

Do you use pressure coupling? It might have to do with your coupling 
starting unequilibrated.

You coulda avoid this by, when you restart a run, doing this by using 
tprconv and use the last complete frame from your .trr file and .edr file.

Hope this helps, Pim

Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research

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