Bob
I have renamed the thread to something more relevant.
> Be sure to take a look at the
>
> write COORDS
>
> command. With it you can export PDB, XYZ, or MOL file data. The files
> are based on whatever atoms are currently selected. Is this perhaps all
> you need?
>
I saw that. As I understand it there is no way to invoke these commands
from the application GUI (without using the script window)? I would like
to make this possible and also add some other export formats (e.g.
Gaussian input). In order to do this, there would also have to be a way
to specify which Gaussian options you want (in a command but also
through the application GUI). I guess the easy way to do this is just a
supplementary string or two passed to the command. In the GUI version
the dialog would provide a simple interface to build up these strings
which could then be added to the command when 'Save' is clicked.
Andy
--
==================================
Dr Andrew R. Turner
Research Computing Officer
e: [EMAIL PROTECTED]
t: +44 (0)131 650 7748
w: http://www.eastchem.ac.uk/rcf
icq: 370-899-715
p: School of Chemistry
University of Edinburgh
EH9 3JJ
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