Angel and Keith,
I don't know if this is relevant.
Bob did implement this for the ESP charges in Spartan files. There is a filter
ESPCHARGES command that needs to be used to load the ESP charges into Jmol
partial charges. Might this be the case for your files?
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On Apr 30, 2012, at 12:28 PM, Keith Refson 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/
>> 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>------------------------------------------------------------------------------
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