Menu
▾
▴
Re: [Jmol-developers] A place the calculate point group function doesn't work...
|
From: Xavier Prat-R. <xa...@ch...> - 2008-08-06 21:51:57
|
Bob, this is a very nice tool! I still don't see the solution to the problem that Jonathan pointed out, I still get D3d for his BF3.PDB with version 11.6.RC1, is there any other version? I know you are still debugging, so I thought it might be useful to report what seems to me some discrepancies between the symmetry computed by jmol and the one computed by Patchovskii's code. In some cases jmol is better! Here's a list of the molecules in which jmol failed to identify the symmetry point group. It seems that it doesn't find some planes. Name : patchovskii : jmol : link Chlorine Dioxide : C<sub>2V</sub> : C2h http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=13 Hypochlorous Acid : C<sub>S</sub> : C1 http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=34 Nitrite Ion : C<sub>2V</sub> : C2h http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=41 Nitrogen Dioxide : C<sub>2V</sub> : C2h http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=43 Nitrous Acid : C<sub>S</sub> : C1 http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=46 Oxygen Difluoride : C<sub>2V</sub> : C2h http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=49 Sulfur Dioxide : C<sub>2V</sub> : C2h http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=57 Sulfur Trioxide : D<sub>3H</sub> : D3d http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=60 Aluminum Chloride : D<sub>3H</sub> : D3d http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=79 Aluminum Fluoride : D<sub>3H</sub> : D3d http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=80 Chlorine Oxide : C<sub>2V</sub> : C2h http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=92 Hyponitrous Acid : C<sub>S</sub> : C1 http://www.chemeddl.org/collections/labs/avisualdatabase/index.php?molecule=98 Xavier On Wed, Aug 6, 2008 at 2:28 PM, Jonathan Gutow <gu...@uw...> wrote: > That seems to have fixed the problem. This is quite cool! > Jonathan > On Aug 6, 2008, at 1:06 PM, Bob Hanson wrote: > > > There we go.... I was checking only for planes perpendicular only > > to C2 > > axes, not C3. Better? > > > > Dr. Jonathan H. Gutow > Chemistry Department gu...@uw... > UW-Oshkosh Office:920-424-1326 > 800 Algoma Boulevard FAX:920-424-2042 > Oshkosh, WI 54901 > http://www.uwosh.edu/faculty_staff/gutow/ > > > > > > ------------------------------------------------------------------------- > This SF.Net email is sponsored by the Moblin Your Move Developer's > challenge > Build the coolest Linux based applications with Moblin SDK & win great > prizes > Grand prize is a trip for two to an Open Source event anywhere in the world > http://moblin-contest.org/redirect.php?banner_id=100&url=/ > _______________________________________________ > Jmol-developers mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-developers > > -- Xavier Prat-Resina Research Associate Journal of Chemical Education and University of Wisconsin 209 N. Brooks St. Madison, WI 53715-1116 Tel: 608 8901702 // Fax: 608 2627145 e-mail: xavier ( ) chem.wisc.edu ; skype: xavierprat http://x.prat.resina.googlepages.com |