<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="">
Hello,
<div class=""><br class="">
</div>
<div class="">I’m interested in implementing a new ensemble-averaged restraint potential that would impose forces on most of the hydrogens in a protein. I’ve been looking around the code and noticed the following note in orires.cpp:</div>
<div class=""><br class="">
</div>
<div class="">// TODO This implementation of ensemble orientation restraints is nasty because<br class="">
// a user can't just do multi-sim with single-sim orientation restraints.<br class="">
</div>
<div class=""><br class="">
</div>
<div class="">Is there a good example and/or documentation of how to best implement an ensemble averaged restraint that works with multi-sim?</div>
<div class=""><br class="">
</div>
<div class="">Thanks!</div>
<div class=""><br class="">
</div>
<div class="">Colin</div>
<div class=""><br class="">
<div class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px;">Colin A. Smith<br class="">
Assistant Professor<br class="">
Department of Chemistry<br class="">
Wesleyan University<br class="">
+1 860 685-3274<br class="">
<a href="http://smithlab.wesleyan.edu" class="">http://smithlab.wesleyan.edu</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<br class="">
</div>
</body>
</html>