[gmx-users] oscillations in constrain forces

Berk Hess gmx3 at hotmail.com
Mon Jun 21 16:06:29 CEST 2004

>From: fangel at usc.es
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] oscillations in constrain forces
>Date: Mon, 21 Jun 2004 11:21:11 +0200
>Dear all,
>I am trying to use the pull code to constrain the distance between the 
>mass of two molecules but I am obtaining very high oscillations (between 
>and -1000) in the

These fluctuations seem quite reasonable to me.
You need long time averages to obtain reliable values.

>A second question: Doesn't the pull code work in parallel? From the mailing 
>it seems that it does not in previous versions but I do not know in 3.2

All the pull code should work in parallel, except for constraint pulling.
When you try this it will give a fatal error.
If all constrained molecules are on node 0 it is easy to make the code pull
work in parallel.


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