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01 Mar 2013
Cartesian coordinates of sodium heptagluconate
I have used the Babel programm in order to convert the *.mol file from the ISIS Draw to the XYZ format.
When I copy/paste this coordinates the programm don’t recognise them.
Can you help me?
02 Mar 2013
I think you need to add the atomic number after the atomic symbol and before the Cartesian coordinates of each atom.
Each atom in your XYZ file is defined by atomic_symbol X-coordinate Y-coordinate Z-coordinate
For example, a carbon atom would be
C 1.2345 2.3456 4.5678
You need to rewrite it as follows:
C 6.0 1.2345 2.3456 4.5678
Then you can copy/past the coordinates in uvspec and it will work.
Let me know otherwise.
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