> The issue that has been raised is ... > > Q: If someone presents a charge that is not present in the table, > what do > we do? > > Based upon feedback from Rene, Richard, and you I will investigate the > feasibility of linearly interpolating between values.
Hold on a minute... If for example there is a formal charge of +1 for the N in ammonium, then it clearly won't match any of existing N entries in the ionic charge table: the -3 'ionic' charge (oxidation state) of ammonium-N, +5 of nitrate-N, nor 0 (unspecified) for N2. Even if we could conveniently interpolate, I honestly can't see that there is a need to force a special radius for that N...neither for calculating bonds nor for spacefill display...since the formal charge doesn't enter into those matters at all. (It is important that the atom's charge, whatever it is, however, remains unaltered for labelling purposes, as previously mentioned.) --Phil ------------------------------------------------------- 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
