Hello-- > how to generate deviation from idealized geomtry in xplor(such as bond)? > should we compare with an X-ray structure as an idealized geomtry? >
When using the Python interface, deviations and numbers of violations are printed out in the REMARKs section of each calculated structure. The identity of the violations is printed in a .viols file, and statistics on most commonly violated restraints are listed in a .stats file. I hope this answers your question. best regards-- 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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