On Sunday 11 April 2004 18:05, Miguel wrote: > >>The formal charge is a charge indication given by humans, but molecules > >>spread > >>this charge over the atoms, leading to 'partial charges'. "Charge" can be > >>both, but if having a decimal expect it to be a partial charge. > > > > "formalCharge" is an attribute of atom in CML and has precisely defined > > semantics. "charge" is not part of CML and would have to have a non CML > > namespace. So a file with a charge attribute is invalid. > > Good. Jmol cannot deal with fractional charge values anyway.
I think it can... what about coloring by charge? Those are fractional charges. I thought this was available in HEAD too... Egon ------------------------------------------------------- This SF.Net email is sponsored by: IBM Linux Tutorials Free Linux tutorial presented by Daniel Robbins, President and CEO of GenToo technologies. Learn everything from fundamentals to system administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
