[phenixbb] Phenix.Refine fix WXC has no effect

Nigel Moriarty nwmoriarty at lbl.gov
Mon Aug 10 15:09:27 PDT 2020


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



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
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
> Unsubscribe: phenixbb-leave at phenix-online.org
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20200810/6306d2ee/attachment.htm>

More information about the phenixbb mailing list