On 10 Apr 2010 at 18:53, Hans U Wagner wrote at SourceForge.net :
> Initial Comment: > Hi, I didn't find any possibility to display formal charges of a molecule. > One of our "problem molecules" is ozone O3. In our lectures we must use two > mesomeric resonance formulas such as O(-) - O(+) = O <-> O = O(+) - O(-). How > to display the formal charges, how the real symmetry of the molecule ? > To my knowlegde there is only one program (available as applets) which can > display such formulas, see attachement. > But I want to use Jmol. We like ist because of the marvelous features. > Is there any possibilty to add the formal charges to an atom in an molecule, > such as in the attachement. > Regards, Hans Hi Hans. I think there are several ways to do what you want, but more details will be useful to better direct you to a solution. First thoughts: 1. Jmol will read charges from several file formats, if they are there. 2. How do you expect to "display" the charges? As in your image, they would be Jmol "labels". You can use label %C after selecting the desired atoms, and it will display formal charge. 3. You could also color by charge, use ionic radii, ... See 1. http://wiki.jmol.org/index.php/File_formats/Coordinates [serach for "charge" in there] 2. http://www.stolaf.edu/academics/chemapps/jmol/docs/index.htm#label ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
