[phenixbb] geometry weight and rmsd bonds - angles

Ed Pozharski epozh001 at umaryland.edu
Fri Aug 13 07:29:27 PDT 2010

Cool, thanks.  The .geo file also lists "weights" - I gather these are
simply 1/(expected_esd**2)? 

On Thu, 2010-08-12 at 10:03 -0700, Ralf W. Grosse-Kunstleve wrote:
> > On a different but related note, is there some way to print out the list
> > of bond length deviations from ideal values for all the restrained bonds
> > in the structure?
> Each time phenix.refine starts up it writes these to the .geo file
> (unless you set write_geo_file=False), "Sorted by residual".
> You can also set write_final_geo_file=True to get the sorted
> restraints after refinement.
> Ralf
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