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
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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