George

Can you send me the files directly?

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty@LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

On Wed, Dec 6, 2017 at 10:18 AM, georgep <georgep@rice.edu> wrote:
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


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