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

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Mon Mar 19 08:06:49 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.
>> Thanks!
>> Juergen
> To finally fix the bugzilla 66, which number of did you use instead of 4
> on line 229 of mshift.c?

This is not relevant.
The code is quite small and puts only the chemical bonds in the graph
for interactions within three bonds.
But one can define as many long-range distance restraints as one likes.
Therefore there is not limit to the number of graph edges.

> Alternatively, the condition & IF_CHEMBOND on line 201 could be replaced
> by & IF_BOND

This does not help.


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