<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">From the phenix docs, I can see how to modify this behaviour, but not how to switch it off without just switching to rigid body fitting:<div class=""><br class=""></div><div class=""><ul class="phil" style="font-family: monospace; list-style: none; padding-left: 0px;"><li class="phil-param phil-scope" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name" style="font-weight: bold;">rotamers</span><ul style="list-style: none;" class=""><li class="phil-param" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name">fit</span><span class="phil-words" style="color: red;"> = all *outliers_or_poormap outliers_and_poormap outliers poormap </span><span class="phil-help" style="color: blue; float: right; width: 500px !important;">Fit side-chains regimes</span></li><li class="phil-param" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name">tuneup</span><span class="phil-words" style="color: red;"> = outliers outliers_and_poormap </span><span class="phil-help" style="color: blue; float: right; width: 500px !important;">Switch remaining (after map fit) outliers to the nearest rotamer</span></li><li class="phil-param phil-scope" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name" style="font-weight: bold;">restraints</span><ul style="list-style: none;" class=""><li class="phil-param" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name">enabled</span><span class="phil-words" style="color: red;"> = True </span><span class="phil-help" style="color: blue; float: right; width: 500px !important;">Use rotamer restraints</span></li><li class="phil-param" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name">sigma</span><span class="phil-words" style="color: red;"> = Auto </span><span class="phil-help" style="color: blue; float: right; width: 500px !important;">The smaller the value, the stronger the restraints</span></li><li class="phil-param" data-expert="0" style="clear: both; padding: 5px;"><span class="phil-name">target</span><span class="phil-words" style="color: red;"> = max_distant min_distant exact_match fix_outliers </span><span class="phil-help" style="color: blue; float: right; width: 500px !important;">Choice for the reference conformation to restrain to</span><div class=""><br class=""></div></li></ul></li></ul></li></ul><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On Jun 10, 2021, at 3:20 PM, Oliver Clarke <<a href="mailto:olibclarke@gmail.com" class="">olibclarke@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Hi,<br class=""><br class="">Is there any way to turn off rotamer fitting/side chain optimization in phenix.real_space_refine? Sometimes it seems to do more harm than good, and repositions sidechains completely out of the density, but I couldn't find how to switch it off.<br class=""><br class="">Cheers<br class="">Oli</div></div></blockquote></div><br class=""></div></div></body></html>