P.J. Carroll wrote:
I agree with Egon that the inclusion of symmetry in Jmol would be
very useful to practicing crystallographers like myself. It could be
used to display and teach space group symmetry (take a look at
http://macxray.chem.upenn.edu/cells/cell457total.html)
That's a nice page. Pretty easy when you can select molecules.
How does one turn
x 0.5-y z
into an axis or plane -- or, for that matter, how would you like to
portray these elements of symmetry?
It's possible this could be done automatically.
and to investigate intermolecular attractions like hydrogen bonds (see
http://macxray.chem.upenn.edu/9178.html).
another nice one. Both of these are now up at
http://www.stolaf.edu/people/hansonr/jmol/xtalx.htm, in case you want to
play with them there.
Also, to address a question about the LATT instruction in SHELXL,
I have prepared a PDF document that explains it
(http://macxray.chem.upenn.edu/LATT.pdf).
perfect!
Thank you.
Bob
I would want the user to have as much control as possible. It
would be somewhat useful to have an option that just fills the unit
cell with the molecules, but each packing diagram investigation is
different and it would be desirable to be able to add a molecule at a
time by selecting a symmetry position and any necessary translations.
Patrick J. Carroll
Director, X-ray Facility
Department of Chemistry
University of Pennsylvania
Philadelphia, PA
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