[phenixbb] Ensemble refinement
nwmoriarty at lbl.gov
Wed Dec 6 11:51:32 PST 2017
Can you send me the files directly?
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
On Wed, Dec 6, 2017 at 10:18 AM, georgep <georgep at 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 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 <(713)%20348-6951>
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