[gmx-users] posres problem in 4.0_rc2. Bug in grompp?

[Berk Hess]

Hi,

There was a bug, but it would only show up when there was a moleculetype with only
one position restraint and there was only one such molecule in the system.
We were lucky that you have exactly such a system.
I have fixed it in CVS for the next release.

Berk

From: gmx3 at hotmail.com
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] posres problem in 4.0_rc2. Bug in grompp?
Date: Mon, 6 Oct 2008 08:57:03 +0200







Hi,

My test posres systems work fine.

Could you send me your input files and tpr file?

Berk

> Date: Thu, 2 Oct 2008 17:20:07 +0200
> From: jhub at gwdg.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] posres problem in 4.0_rc2. Bug in grompp?
> 
> Hi,
> 
> I have a system in which I apply a posres on one atom. During em or md I
> get an error that I never had before:
> 
> -------------------------------------------------------
> Program mdrun, VERSION 4.0_rc2
> Source code file: mtop_util.c, line: 642
> 
> Software inconsistency error:
> Position restraint coordinates are missing
> -------------------------------------------------------
> 
> Grompp runs withouth errors. When stargting mdrun, I get the error.
> 
> The error is most likely in grompp: When running an older CVS-grompp
> (from last July), mdrun(4.0) works fine. When using the 4.0-grompp with
> the 4.0-mdrun, the error occurs.
> 
> Or do I miss something?
> 
> cheers,
> Jochen
> 
> 
> 
> 
> 
> 
> 
> 
> -- 
> ************************************************
> Dr. Jochen Hub
> Max Planck Institute for Biophysical Chemistry
> Computational biomolecular dynamics group
> Am Fassberg 11
> D-37077 Goettingen, Germany
> Email: jhub[at]gwdg.de
> Tel.: +49 (0)551 201-2312
> ************************************************
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