10.9.54 adds the capability to use space group information with
Cartesian coordinate files. Right now, just PDB, but there is no longer
any reason it couldn't also be done with XYZ files and, perhaps, a data
statement.
So Glenn, if you can write those files in PDB format, you can do what
you want today. Just be sure you include the
CRYST1
line in the proper format ahead of the ATOM lines. This should be all
you need, along with regular Cartesian coordinates, because then when
you load the file using
load "myfile.pdb" {2 2 1}
it will have the information it needs to apply the specified symmetry
(probably P 1 in your case).
Bob
G. Jones wrote:
>Hi,
>
>I have calculated structures in the form of xyz files, and would like to
>repeat them periodically, I if have found a menu in jmol which allows you
>to draw a unit cell but can't find where to specify the dimension of the
>unit cell or the repeat periodicty in the x y or z direction .
>
>Is there a command to specify unit cell cell sizes for a structure or
>alternatively is it possible to specify the unit cell size within an xyz
>file?
>
>thanks very much,
>
>Glenn
>
>___________________________
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>Glenn Jones
>___________________________
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>Department of Chemistry
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