<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I've attached a script that if you run it (File->Open, or "open ~/dipole.py" [if it's in your home directory]) will print the dipole moments of all open molecular models to the reply log.<div><br></div><div>--Eric</div><div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>Eric Pettersen</font></p><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>UCSF Computer Graphics Lab</font></p><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> </span><a href="http://www.cgl.ucsf.edu">http://www.cgl.ucsf.edu</a></font></p></div></span></div><br><div><div>On Feb 8, 2010, at 2:42 PM, Elaine Meng wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hi E,<br>Sorry, Chimera does not calculate the molecular dipole moment. It could be calculated from the point charges and atomic coordinates, but such a calculation hasn't been implemented.<br>E<br>-----<br>Elaine C. Meng, Ph.D.<br>UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab<br>Department of Pharmaceutical Chemistry<br>University of California, San Francisco<br><br>On Feb 7, 2010, at 3:48 PM, emrys.fslife.co.uk wrote:<br><br><blockquote type="cite">Hi folks<br></blockquote><blockquote type="cite">Is it possible(within Chimera) to get the dipole moment of<br></blockquote><blockquote type="cite">low-molecular weight ligands alongside their calculated BCC atomic charges?<br></blockquote><blockquote type="cite">Best wishes<br></blockquote><blockquote type="cite">E.Thomas</blockquote></div></blockquote><br></div><div><br></div></div></body></html>