Dear Bob, Thanks. Indeed that was what I was missing - the charges are only calculated for the final structure and I was looking in the wrong model.
Keith Robert Hanson wrote: > Kieth, the charges are there, but they are only defined for the last > model. Try this: > > label %3.2[partialcharge] > model last > > > > On Mon, Apr 30, 2012 at 11:28 AM, Keith Refson <[email protected] > <mailto:[email protected]>> wrote: > > Angel Herráez wrote: > > Hi Keiith > > The square bracket syntax only works with predefined properties, > not the case with those > Mulliken charges. So it will depend on how the Castep reader > digests those data. > > Have you tried %[partialCharge] ? > > > Yes. I thought that Bob had implemented this > > > > Otherwwise, maybe the route is to assign those data to a Jmol > variable and then try to put > this into the label or color command (I'm not sure about that > possibility) > > The sample castep files at > http://jmol.svn.sourceforge. net/viewvc/jmol/trunk/Jmol- > datafiles/castep/ > > <http://jmol.svn.sourceforge.net/viewvc/jmol/trunk/Jmol-datafiles/castep/> > do not seem to have charge data > > > Si2.castep does - right at the end (though with the very boring > value of zero!). I have attached a more interesting one! > > Keith Refson > > > > > > > ------------------------------ ------------------------------ > ------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. > Discussions > will include endpoint security, mobile security and the latest > in malware > threats. http://www.accelacomm.com/jaw/ > sfrnl04242012/114/50122263/ > <http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/> > ______________________________ _________________ > Jmol-users mailing list > [email protected]. net > <mailto:[email protected]> > https://lists.sourceforge.net/ lists/listinfo/jmol-users > <https://lists.sourceforge.net/lists/listinfo/jmol-users> > > > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. > Discussions > will include endpoint security, mobile security and the latest in > malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > Jmol-users mailing list > [email protected] > <mailto:[email protected]> > https://lists.sourceforge.net/lists/listinfo/jmol-users > > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > > > > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
