[phenixbb] geometry weight and rmsd bonds - angles

Nigel Moriarty nwmoriarty at lbl.gov
Thu Aug 12 10:06:47 PDT 2010


Also, you can load any CIF file into REEL

phenix.reel ligand.cif

to get an idea of which restraints are problematic.  The restraints
with too small ESDs are highlighted.

I'm happy to answer any questions about eLBOW or ReadySet!


On Thu, Aug 12, 2010 at 10:03 AM, Ralf W. Grosse-Kunstleve
<rwgk at cci.lbl.gov> 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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Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

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