<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">I’m working on an ensemble refinement but have hit a snag.<div class=""><br class=""></div><div class="">I have water-coordinated Mg ions, and can restrain them just fine in a regular phenix refinement,</div><div class="">but get an error message about supplying a valid restraint file in Ensemble Refinement when I give the same file.</div><div class="">Is it because I have water molecules and they need NOT to be mentioned?</div><div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">George</div><div class=""><br class=""></div><div class=""><div><span style="orphans: 2; text-align: -webkit-auto; widows: 2;" class="">George N. Phillips, Jr.</span></div><div class=""><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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><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; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Ralph and Dorothy Looney Professor<br class="">BioSciences at Rice<br class="">Rice University, MS140<br class="">6100 Main Street<br class="">Houston, Texas 77005-1892<br class="">Office: +1 713.348.6951</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span style="text-align: -webkit-auto;" class=""><a href="http://www.phillipslab.org" class="">www.phillipslab.org</a></span><br class=""><br class=""><br class=""></div></span></div></div>
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