[Xplor-nih] problem with refine.py

[Hongyan Li]

Hi, Charles,

It is working now. I made a little mistake (forgot to generate PSF file)
Best Regards,

Hongyan

Quoting Charles at Schwieters.org:

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> Hello Hongyan--
> 
> > I am trying to test the script eginput/gb1_rdc/refine.py. It seems if the
> PSF
> > was generated with seq file, however, when I used model.pdb to generate
> psf
> > file, error appears as follow:
> > -atom selection must contain at least one atom.
> > B-atom selection must contain at least one atom.
> > RDCPot::addRestraints: error adding restraint: () () 11.6641 0.2 0.2 !
> 
> what does your rdc assignment table look like? This message indicates
> that there is one or more bad entries which you might identify by the
> rdc values (11.6641).
> 
> best regards--
> Charles
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Dr. Hongyan Li
Department of Chemistry
The University of Hong Kong
Pokfulam Road
Hong Kong