Bob, We would like to include some basic coordination complex problems in our model kit. To this end, I am using classic example templates for linear, trigonal planar, tetrahedral, square planar, trigonal bipyramidal, and octahedral. In all classes, the templates use halogens which can be edited to other ligands in the model kit editor.
The replacement of halogen with N is a problem reminiscent of the imine problem that you fixed almost a year ago. In the current problem two halogens in all templates except tetrahedral and trigonal planar always replace X with N with the calculated hydrogen atoms placed backward along the bond axis. Currently, I have an optimize link for Jmol UFF and for the Resolver in our editor. The Resolver optimize simply sends the Jmol SMILES to Resolver and loads the returned molfile. In all cases I've tried, Resolver returns the correct geometry for this current problem. So I have a temporary solution to the problem if this is a Jmol issue that you would rather put on a back burner for now. Otis -- Otis Rothenberger chemagic.com ------------------------------------------------------------------------------ The Next 800 Companies to Lead America's Growth: New Video Whitepaper David G. Thomson, author of the best-selling book "Blueprint to a Billion" shares his insights and actions to help propel your business during the next growth cycle. Listen Now! http://p.sf.net/sfu/SAP-dev2dev _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
