Hello,

I am trying to do a twin refinement and everything goes very well until the end when the job ends with an error
about 2mFo-Fmodel maps not being allowed.  I have the map flags set to 2mFo-DFc but it does not seem to matter.

There is also an issue when trying to the GUI for a twin refinement, the twin_law entry seems to be ignored.  It is recognized
when put the model tree in a Phil file, so that’s OK.

Thanks for any help.

George




On Feb 23, 2024, at 10:53 AM, Oliver H. Weiergräber <o.h.weiergraeber@fz-juelich.de> wrote:

Hello,

after switching from version 1.20 to 1.21, I noticed that the updated list of waters generated by the ordered_solvent option in phenix.refine is no longer numbered sequentially; it seems a final re-numbering step is now skipped. Is this intentional? Of course it can be advantageous to keep waters from changing their numbers, e.g. if they are part of occupancy groups.
On a related note, is there a mechanism to protect certain "important" waters from being deleted while all the rest is updated as usual? One obvious option would be a dedicated chain ID, but afaik phenix.refine accepts a chain ID for output but not for input waters ...

Best regards,
Oliver

==================================================
 Prof. Oliver H. Weiergräber
 Institute of Biological Information Processing
 IBI-7: Structural Biochemistry
 Forschungszentrum Jülich
 52425 Jülich, Germany
 Tel.: +49 2461 61-2028
 Fax: +49 2461 61-9540
==================================================
_______________________________________________
phenixbb mailing list
phenixbb@phenix-online.org
http://phenix-online.org/mailman/listinfo/phenixbb
Unsubscribe: phenixbb-leave@phenix-online.org

George N. Phillips, Jr.
Associate Dean for Research, Wiess School of Natural Sciences
Ralph and Dorothy Looney Professor
BioSciences at Rice
Rice University, MS140
6100 Main Street
Houston, Texas  77005-1892
Office: +1 713.348.6951
www.phillipslab.org