The following might work:
jmol.jar -s "load xxx.cube"
to see the structure
jmol.jar -s "isosurface xxx.cube"
to see the data, or
jmol.jar -s "load xxx.cube;isosurface '' "
(that's an empty pair of singe quotes ' ' after isosurface, meaning "reload
the file I just loaded"
to see a surface. Now, you may have to adjust the isosurface a bit to get
the right cutoff. And if you have an MO or something with two colors,
positive and negative, you can do this:
jmol.jar -s "load xxx.cube;isosurface cutoff 0.03 sign red blue '' "
(again, two single quotes there after "blue")
On Sat, Jul 6, 2013 at 12:41 AM, Luigi Bagolini <[email protected]> wrote:
> Dear users,
> I am trying to load an energy level of a molecule from a .cube file, since
> I am not an expert I neivelly thought that the simple shell comand "jmol
> myfile.cube" would show me both the structure and the energy level... this
> wasn't the case!
> Could somebody show me the comands to see the structure and the isosurface?
> I am not an expert and a step by step explanation would be much
> appreciated.
>
> Thanks very much in advance.
>
> Luigi.
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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
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