[gmx-developers] Nr of graph edges per atom and distance restraints

[Bert de Groot]

Hi,

I just ran into a problem when using distance restraints. mdrun gives up
with:

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Program mdrun, VERSION 3.3
Source code file: mshift.c, line: 95

Fatal error:
More than 8 graph edges per atom (atom 529)

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Could it be that distance restraints are not properly taken into account
when determining maxedge?

3.2.1 seems not to have this problem.

cheers,

Bert



____________________________________________________________________________
Bert de Groot, PhD

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/073
____________________________________________________________________________