Angel Herráez wrote:
Hi KeiithThe 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/ 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
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forsterite-6.0.castep.gz
Description: GNU Zip compressed data
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