Hello Douglas--

> I'm trying to refine an NMR structure of a "stapled" peptide, but
> keep getting an error regarding a "cycle link" and a segmentation
> fault:

The attached, updated script gets rid of that message, but not the
crashing problem. 

> It's not completely reproducible, sometime it will generate 1 or 2 of the 20
> structures requested in the script, but it never makes it to the end.  No 
> doubt
> it's caused by the olefin "staple" (note the modified lipid paramaters file, I
> took the parameters for a couple of atom types (for the alkene) from my NAMD
> CHARMM22 parameter file) but more than that I can't tell. I attach all the
> relevant files. 

Somehow either charm22 or the staple is tickling a bug in the HBDB
term- causing the crashes. Commenting this out allows the script to
run ok. Since this term has many bugs and limitations, I'm thinking to
rewrite it, but until then, one can only disable it in these

best regards--

Attachment: xplor_in.py
Description: Binary data

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