[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
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
--
"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs
More information about the phenixbb
mailing list