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&#39;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">&lt;<a href="mailto:jjheadd@lbl.gov">jjheadd@lbl.gov</a>&gt;</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">&lt;<a href="mailto:dirk.reinert@boehringer-ingelheim.com" target="_blank">dirk.reinert@boehringer-ingelheim.com</a>&gt;</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>






<div>


<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 &amp;</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>

<p dir="LTR"><span lang="de"></span><span lang="de"></span><span lang="en-us"></span><span lang="en-us"><font face="Times New Roman">Boehringer Ingelheim Pharma GmbH &amp; Co. KG, Sitz: Ingelheim am Rhein; Registergericht Mainz: HR A 22206;</font><font face="Times New Roman"> Komplementär Boehringer Ingelheim Deutschland GmbH;</font><font face="Times New Roman"> Geschäftsführung: Dr. Engelbert Günster (Vorsitzender), Ursula Fuggis-Hahn, Ralf Gorniak, Michael K</font><font face="Times New Roman">l</font><font face="Times New Roman">ein, Dr. Martin Wanning; Vorsitzender des Aufsichtsrates: Prof. Dr. Dr. Andreas Barner; Sitz: Ingelheim am Rhein; Registergericht Mainz: HR B 23260</font></span></p>




<p dir="LTR"><span lang="de"></span><span lang="de"></span><span lang="en-us"></span><span lang="en-us"><font color="#0000FF" face="Times New Roman">Diese E-Mail ist vertraulich zu behandeln. Sie kann besonderem rechtlichen Schutz unterliegen. Wenn Sie nic</font><font color="#0000FF" face="Times New Roman">ht der richtige Adressat sind, senden Sie bitte diese E-Mail an den Absender zurück, löschen die eingegangene E-Mail und geben den Inhalt der E-Mail nicht weiter. Jegliche unbefugte Bearbeitung, Nutzung, Vervielfältigung oder Verbreitung ist verboten. / T</font><font color="#0000FF" face="Times New Roman">h</font><font color="#0000FF" face="Times New Roman">is e-mail is confidential and may also be legally privileged.</font></span><span lang="de"></span><span lang="de"></span><span lang="en-us"></span><span lang="en-us"> <font color="#0000FF" face="Times New Roman">If you are not the intended recipient please reply to sender, delete the e-mail and do not disclose its contents to any person. Any unauthorized review, use, disclosure, copying or distribution</font> <font color="#0000FF" face="Times New Roman">is strictly prohibited.</font></span><span lang="de"><i></i></span><span lang="de"><i></i></span><i><span lang="en-us"></span></i></p>




<p dir="LTR"><span lang="de"></span><span lang="de"></span><span lang="en-us"></span></p>

<p dir="LTR"><span lang="de"></span><span lang="en-us"></span></p>

</div>
<br></div></div>_______________________________________________<br>
phenixbb mailing list<br>
<a href="mailto:phenixbb@phenix-online.org" target="_blank">phenixbb@phenix-online.org</a><br>
<a href="http://phenix-online.org/mailman/listinfo/phenixbb" target="_blank">http://phenix-online.org/mailman/listinfo/phenixbb</a><br>
<br></blockquote></div><br></div>
</blockquote></div><br></div>