[phenixbb] Hirshfeld (rigid bond) test

amakal at chem.uw.edu.pl amakal at chem.uw.edu.pl
Tue Jan 29 03:51:02 PST 2013

Good Morning,

I have a question concering ADP-s analysis and validation. Thanks to 
the recent discussion on this list I learned about the tools for general 
ADP-s statistics and average B-factor plotting in PHENIX. Has anyone 
ever tried to similarly document/visualize the values of the Hirshfeld's 
rigid bond test for macromolecules, using phenix/cctbx tools?

I know the Hirshfeld's can be calculated during phenix refinement 
(there is this rigid_bond_test keyword), but I would like to analyze the 
values for the final model...

With regards,

Anna Makal

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