#pb
..and more replies..
To load the crystallographics coordinates, you would need to format them
according to HIN or some other format. Although the HIN file format can look
pretty intimidating, you can get by with very little. Here is an example of a
minimal HIN file for ethylene:
mol 1 atom 1 – C ** – 0.0 -0.67 0.0 0.0 0 atom 2 – C ** – 0.0 0.67 0.0 0.0 0
endmol
You need the – and **'s, but the column numbers donb't matter. The numbers are
charges (the first 0.0), coordinates (next three numbers) and a 0 for the
number of neighbours.
This doesn't connect them, of course. The trick then is to save the structure
as a Z-matrix, and read it in again. Coupled with the z-matrix reader is a
component that takes a guess at bonding and bond orders. Then do an "Add
hydrogens" to add on the hydrogen atoms.
Hope this helps.
Tom