[phenixbb] Phenix.Refine fix WXC has no effect

[Nigel Moriarty]

Mark

Pavel is best to answer this but he will return on Thursday. Someone else
may offer guidance until then.

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
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


On Mon, Aug 10, 2020 at 1:10 PM White, Mark <mawhite at utmb.edu> wrote:

> Hello,
>
> I am refining a 3.5 Å structure using the latest stable version of
> Phenix.Refine. After switching to the latest version the Bond RMSDs
> exploded to ~ 0.035 Å, when using optimize wxc.  Turning off Optimize and
> using the "Fix WXC" parameters in the GUI with increasingly smaller values
> had almost no effect on the final bond rmsds, which seems to explode from
> reasonable values in the "3_xyz" step of refinement.  Am I missing
> something?
>
> Best regards,
> Mark
>
> Mark Andrew White, Ph.D.
> Associate Professor of Biochemistry & Molecular Biology,
> Manager, SCSB Macromolecular X-ray Laboratory
> UTMB, Galveston, TX
> http://xray.utmb.edu
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