> Richard, > > Jmol has built-in tables for formal charges. Each element/charge > pair has > its own vdw radius and bonding radius. > > The tables are in org/jmol/viewer/JmolConstants.java > > If someone tries to assign a charge that it invalid then 'rolls- > back' to > having no charge.
Some time back, we included a table of ionic radii that associated a radius with a particular formal charge when given, and that has been very handy! However, that table (from 48th edn Handbook of Chemistry and Physics, and probably other tables too) is not all-inclusive of all possible charges and shouldn't be used to induce Jmol to rollback a model-supplied charge to 'no-charge'; instead, Jmol should just associate the no-charge radius to that atom if charge not on the list. --Phil Barak ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://ads.osdn.com/?ad_id=7637&alloc_id=16865&op=click _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
