[phenixbb] Re: Trouble with twin refinement

Hi George, this is fixed in nightly builds. For example, this should work in dev-5430: https://phenix-online.org/download/nightly_builds.cgi Let us know if you are still having any problems! Pavel On 9/11/24 11:25, georgep wrote:

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]

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

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