6 Dec
2017
6 Dec
'17
6:18 p.m.
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 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 www.phillipslab.org