Hi Dirk,<div><br></div><div>On second look, there was a bug in how the torsion NCS restraints are handled by the torsion SA code. The job will run fine, but the torsion NCS restraints were not being included in the energy calculation. I've fixed this problem and checked in the change, so the next nightly build will reflect this.</div>
<div><br></div><div>Jeff<br><br><div class="gmail_quote">On Thu, Apr 19, 2012 at 8:25 AM, Jeff Headd <span dir="ltr"><<a href="mailto:jjheadd@lbl.gov">jjheadd@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi Dirk,<div><br></div><div>Yes, it should be safe to use torsion NCS with torsion SA. If you run into trouble with it, please let me know.</div><div><br></div><div>Jeff<br><br><div class="gmail_quote">2012/4/19 <span dir="ltr"><<a href="mailto:dirk.reinert@boehringer-ingelheim.com" target="_blank">dirk.reinert@boehringer-ingelheim.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><u></u>
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<p dir="LTR"><span lang="de"></span><span lang="en-us"><font face="Calibri">Dear all,</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Calibri">Is it safe to use torsion NCS</font></span><span lang="de"></span><span lang="en-us"> <font face="Calibri">(</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">refinement</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">.ncs.type=</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">�</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">torsion</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">�</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">) and torsion SA (</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">refinement</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">.</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">main.</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">simulated_annealing_torsion</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">=</font></span><span lang="de"></span><span lang="en-us"> <font face="Calibri">�</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">true</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">�</font></span><span lang="de"></span><span lang="en-us"><font face="Calibri">)</font></span><span lang="de"></span><span lang="en-us"> <font face="Calibri">as a default?</font></span></p>
<p dir="LTR"><span lang="de"><font face="Calibri">Thanks for advice,</font></span></p>
<p dir="LTR"><span lang="de"><font face="Calibri">Dirk</font></span><span lang="de"></span></p>
<p dir="LTR"><span lang="de"></span><span lang="de"></span><span lang="en-us"><font face="Calibri">---</font></span><span lang="de"></span><span lang="de"></span><span lang="en-us"></span></p>
<p dir="LTR"><span lang="en-us"><font face="Arial">Dr. Dirk Reinert</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Arial">Boehringer Ingelheim Pharma GmbH &</font> <font face="Arial">Co.</font></span><span lang="de"></span><span lang="de"></span><span lang="en-us"></span><span lang="en-us"> <font face="Arial">KG</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Arial">Dept. Lead Identific. and Optim. Sup. Ge</font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Arial">Tel.: <a href="tel:%2B49%20%287351%29%2054-97892" value="+4973515497892" target="_blank">+49 (7351) 54-97892</a></font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Arial">Fax: <a href="tel:%2B49%20%287351%29%2083-97892" value="+4973518397892" target="_blank">+49 (7351) 83-97892</a></font></span></p>
<p dir="LTR"><span lang="en-us"><font face="Arial"><a href="mailto:dirk.reinert@boehringer-ingelheim.com" target="_blank">mailto:dirk.reinert@boehringer-ingelheim.com</a></font></span></p>
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