[phenixbb] Trouble with twin refinement

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 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 [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]

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