<div dir="ltr">George<div><br></div><div>Can you send me the files directly?</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr">Cheers<div><br></div><div>Nigel<div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 33R0349, Molecular Biophysics and Integrated Bioimaging</div><div>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Wed, Dec 6, 2017 at 10:18 AM, georgep <span dir="ltr"><<a href="mailto:georgep@rice.edu" target="_blank">georgep@rice.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">I’m working on an ensemble refinement but have hit a snag.<div><br></div><div>I have water-coordinated Mg ions, and can restrain them just fine in a regular phenix refinement,</div><div>but get an error message about supplying a valid restraint file in Ensemble Refinement when I give the same file.</div><div>Is it because I have water molecules and they need NOT to be mentioned?</div><div><br></div><div>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?</div><div><br></div><div>George</div><div><br></div><div><div><span style="text-align:-webkit-auto">George N. Phillips, Jr.</span></div><div><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><span class="m_4311435583625220142Apple-style-span" style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;border-spacing:0px"><div style="word-wrap:break-word">Ralph and Dorothy Looney Professor<br>BioSciences at Rice<br>Rice University, MS140<br>6100 Main Street<br>Houston, Texas 77005-1892<br>Office: <a href="tel:(713)%20348-6951" value="+17133486951" target="_blank">+1 713.348.6951</a></div><div style="word-wrap:break-word"><span style="text-align:-webkit-auto"><a href="http://www.phillipslab.org" target="_blank">www.phillipslab.org</a></span><br><br><br></div></span></div></div>
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