<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><DIV><DIV>On Dec 11, 2006, at 10:00 AM, Thomas Goddard wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco"><SPAN class="Apple-converted-space"> </SPAN>We have been thinking recently about how to make electrostatics</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco">calculations in Chimera easier.<SPAN class="Apple-converted-space"> </SPAN>Ideas include a simple Coulomb</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco">calculation, or using APBS which would be included in Chimera.</FONT></P></BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV>I am evaluating the speed of a simple Coulombic calculation vs. Poisson-Boltzmann for interactive use. If the PB calculation always takes many minutes for reasonable results then I would probably make the Coulombic calculation available "directly" (i.e. the results made available in that same session as a volume data set or a surface coloring) but allow the PB input (i.e. a PQR file for APBS) to be easily created. Adding these features has become feasible now that Chimera includes charge-assignment capabilities. I'm open to opinions/suggestions about what people would like to see in this regard.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BLOCKQUOTE type="cite"><P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco"><SPAN class="Apple-converted-space"> </SPAN>It may be simple to make DelphiController work on Windows since the</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco">only obvious problem I saw was in the command used to invoke Delphi.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco">That seems like a simple step to try before we include some other</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco">electrostatics calculation.<SPAN class="Apple-converted-space"> </SPAN>Eric Pettersen is the one who is looking</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Monaco" size="4" style="font: 14.0px Monaco">at electrostatics and maybe he can comment further.</FONT></P> </BLOCKQUOTE></DIV><BR><DIV>Conrad is investigating getting Delphi to work on Windows and will be following up.<BR></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>--Eric</DIV><DIV><BR><DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> Eric Pettersen</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> UCSF Computer Graphics Lab</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> <A href="mailto:pett@cgl.ucsf.edu">pett@cgl.ucsf.edu</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> <A href="http://www.cgl.ucsf.edu">http://www.cgl.ucsf.edu</A></DIV></DIV><BR><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV></BODY></HTML>