[phenixbb] Ensemble refinement

georgep georgep at rice.edu
Wed Dec 6 10:18:39 PST 2017

I’m working on an ensemble refinement but have hit a snag.

I have water-coordinated Mg ions, and can restrain them just fine in a regular phenix refinement,
but get  an error message about supplying a valid restraint file in Ensemble Refinement when  I give the same file.
Is it because I have water molecules and they need NOT to be mentioned?

Any clues appreciated.  Maybe I have to make the waters around the Mg special residues so they don’t compete with regular water in an update?


George N. Phillips, Jr.
Ralph and Dorothy Looney Professor
BioSciences at Rice
Rice University, MS140
6100 Main Street
Houston, Texas  77005-1892
Office: +1 713.348.6951

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