[gmx-developers] Nr of graph edges per atom and distance restraints
David van der Spoel
spoel at xray.bmc.uu.se
Sat Mar 17 09:25:02 CET 2007
Juergen Haas wrote:
>> To get things right,
>> you are using only distance restraints, no orientation restraints
>> and you get a segfault around line 166 or orires.c, not disre.c ??
> in that case I forgot to switch off orires...:(
> to wrap it up: the segfault seems to have been linked to fftw commands and it
> turned out that I overlooked a trivial error: the lam/fftw environment on my
> newly installed machine was broken.
> Fixing that solved all problems and I could use the suggested hack of
> increasing g->maxedge.
To finally fix the bugzilla 66, which number of did you use instead of 4
on line 229 of mshift.c?
Alternatively, the condition & IF_CHEMBOND on line 201 could be replaced
by & IF_BOND
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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