[Xplor-nih] two questions

[Charles at Schwieters.org]

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Hello Rose--

> 1. While I am running nmr_torsion.inp , I am getting  good results of the
> structure without any violations and RMSD less then 1 for the backbone.
> However, taking these data and using them in the sa.inp file leads to many
> violation, why? and what can I do to improve it?
>  
> 2. How can I add to the accept.inp file the constraint of energies of
> the families of conformers besides the NOE and the dihedral angle?
>  

I think you are referring to old files in the tutorial subdirectory of
the Xplor-NIH distribution. It would be much easier to help you with
more recent scripts, for instance anneal.py and refine.py in the
eginput/gb1_rdc directory.

best regards--
Charles
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