CCL: What is the format of this file containing Cartesian coordinates?
- From: Geoffrey Hutchison <geoffh{}pitt.edu>
- Subject: CCL: What is the format of this file containing Cartesian
coordinates?
- Date: Mon, 09 Jan 2012 16:21:07 -0500
Sent to CCL by: Geoffrey Hutchison [geoffh]|[pitt.edu]
> Avogadro will not open the below text containing the coordinates (if I
> save this text in an extensionless file called "mytest"); it
gives me
> an error message:
No, he literally means "copy the text from the paper", launch
Avogadro, and pick the "Paste" command. I'd send a screenshot, but I
think that's ruled out by CCL conventions.
Suffice to say, there's code in Avogadro to "guess" the format of
XYZ-like data. I don't know the exact format, but the code finds the
"C" and "H" atoms, decides the coordinates are X, Y, Z,
(something) element, (something) and generates the system.
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh-,-pitt.edu
web: http://hutchison.chem.pitt.edu/