[Xplor-nih] Metal-cluster

[Charles at Schwieters.org]

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Hello Hongyan--

> I have tried to build Cd-S clusters as you suggested before and then
> generate PSF file and to calculate structures using anneal.py script
> with constraints of NOE, RDC. I got many violations on RDC, Angel, NOE
> etc. The structures are bot correct when compared with that obtained
> from Cyana as well as those similar protein structures. Please see the
> attached file for the scripts I used. Any suggestions?
> 

Perhaps your distance restraints need to be converted from Cyana's
conventions - see Marius' post on this issue:
http://dcb.cit.nih.gov/pipermail/xplor-nih/2007-March/000574.html

I can't see anything obviously wrong with the scripts, except that your
radius of gyration value is probably too large.

best regards--
Charles
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