[Xplor-nih] Metal-cluster

[Hongyan Li]

Dear Charles,
When I lowered the force constants for the metal-cluster relevent bonds and
angles, there wrill be more violations upon generating PSF files. I think
perhaps that it is better to incoporate metal-cluster constraints via H-bond as
I did in Cyana. We have got all the constraint files for metal cluster but
don't know how to do it in xplor-NIH. Could you please do me a favor?
Thanks!
Hongyan

Quoting Charles at Schwieters.org:

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> Hello Hongyan--
> 
> > Thanks for your advice. I don't know how to vary Cd-S distances and
> > angles when generating PSF file. Any suggestions?
> 
> Try lowering the force constant for the relevant bonds and angles.
> 
> best regards--
> Charles
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Dr. Hongyan Li
Department of Chemistry
The University of Hong Kong
Pokfulam Road
Hong Kong