Hello Marie--
>
> How can I export H-bond violations from xplor-nih 2.32 so that they
> show up in the .stats file? ?I'm assuming that I have to add
> something to the anneal.py script but I'm not sure what exactly.
>
If your hydrogen bond restraints used in an NOEPot, the violations
should already be in the .stats file. And the summary at the top of
the file should tell you the number of violations. Are you not seeing
this?
Charles
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Charles Schwieters email: Charles at Schwieters.org
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