Thanks, Bob!
very enlightening.
> 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.
You should give yourself more credit!!
Am I smart enough to tell you how to do it? Doubt that.
thx again,
H
when I load it as: 'load mgcl2_3x3x3.cif {1 1 1}' I get 10 atoms displayed
On 9/19/2014 10:22 AM, Robert Hanson wrote:
Great questions!
On Fri, Sep 19, 2014 at 11:20 AM, Hans Horn <han...@2horns.com
<mailto: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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