<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>On Aug 29, 2008, at 8:11 AM, Barb Truitt wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>I am trying to assign charges to a compound that contains a sulfone <br>group. The charge assignment depends upon how I name the atoms. The <br>atom assignment for the oxygens that are part of the sulfone group <br>and the sulfur itself vary depending upon how they are named. How <br>should I name them so that they are handled correctly?</div></blockquote><div><br></div>The charges shouldn't depend on the names unless the element types are being deduced from the names and that deduction goes wrong, which can happen with some badly formatted PDB files. Can you provide example files where the sulfone charge assignment is going wrong?</div><div><br><blockquote type="cite"><div>Barb Truitt<br><br>PS - I receive the Chimera list emails, but my outgoing email address <br>apparently doesn't match the one that I used to sign up for the list. <br>Is there a way to fix that? </div></blockquote><br></div><div>All the Chimera mailing lists are managed using Mailman software. Managing your subscription is described here:</div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span><a href="http://www.gnu.org/software/mailman/mailman-member/node22.html">7.3 How do I change my subscription address?</a></div><div><br></div><div>--Eric</div><div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" style="font: normal normal normal 16px/normal Helvetica; "><br class="Apple-interchange-newline"> Eric Pettersen</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" style="font: normal normal normal 16px/normal Helvetica; "> UCSF Computer Graphics Lab</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" style="font: normal normal normal 16px/normal Helvetica; "> <a href="http://www.cgl.ucsf.edu">http://www.cgl.ucsf.edu</a></font></div></div></div><br><div></div></body></html>