Great questions!
On Fri, Sep 19, 2014 at 11:20 AM, Hans Horn <han...@2horns.com> wrote:
> Group,
>
> I've got a few questions about the display of crystals.
>
> First question:
> I have a cif file of a MgCl2 crystal 'mgcl2_3x3x3.cif' (see attached).
>
> when I load it as: 'load mgcl2_3x3x3.cif' I get the translational
> asymmetric unit (2 atoms) displayed
>
> when I load it as: 'load mgcl2_3x3x3.cif {1 1 1}' I get 10 atoms displayed
>
> when I load it as: ' load mgcl2_3x3x3.cif {1 1 1} PACKED' I get 24 atoms
> displayed
>
> How do I switch between these display modes w/o having to reload the file?
>
>
The first is
display symop=1 // no symmetry applied
You can't reliably do the second except from reloading. Frankly, that one
tends to be not very useful, as symmetry operators throw atoms all over the
place, not just inside the unit cell.
>
> Second question:
> Is jmol smart enough to work out (and display it) the structure of the
> smallest electrically neutral unit (I guess the "molecule" the crystal is
> built from), in this case MgCl2 ?
>
>
No. Jmol is not sentient, so it is not "smart" at all. :)
More importantly, I'm not that smart. Tell me how to do it, and I will do
it, though.
Bob
> thx a bunch,
> H.
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department 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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