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

Jochen Hub jhub at gwdg.de
Thu Oct 2 17:20:07 CEST 2008


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?


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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