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 <[email protected]> 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
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George N. Phillips, Jr.
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