yes.
load "somefile.xyz"
select (molecule=1)
translateSelected (x,y,z)
select *
write coord XYZ "otherfile.xyz"
Now.... just in case you would rather be working with unit cells...
There is something else you can do. If you know the space group of that
data, even though it is just an XYZ file, you can specify the spacegroup
and unit cell as part of the LOAD command, and Presto! you have the
equivalent of a CIF file for which you can load any number of unit cells:
load "caffeine.xyz" {1 1 2} spacegroup "P 4" unitcell {10 10 10 90 90 90}
For example -- then your translation can be all done for you if you
like. For best results, use Hall names, because they are directly
interpretable by Jmol and don't have the setting issue that
Hermann-Mauguin have.
Bob
Ary Junior wrote:
> Hi, I need to load from a .xyz file the atomic coordinates of a
> crystal unit cell with vacuum layer and two molecules, then I want to
> change the relative position between these two molecules and the cell
> surface with mouse draw and save it, updating the .xyz file. It is
> possible with JMol?
>
> Thanks very much!
>
>
>
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--
Robert M. Hanson
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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