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

[David van der Spoel]

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. 
> 
> Thanks!
> Juergen
> 
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.
________________________________________________________________________
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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