pb
To load in a structure from crystallographic data, you need to get it into a
format that HyperChem can read. I would recomend a HIN file format. ALthough
the HIN file can get pretty complicated, it ca also be pretty simple . Here is
an example.
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
This gives you two carbon atoms. You need the -'s and **'s, but can ignore
column numbers: it is just white-space separation that matters. The first 0.0
in each line is the charge. The next three numbers are coordinates, and the
final 0 is the number of neighbours.
To add the bonding information to this, there is a trick. Save the file as a
z-matrix and read it in again. The z-matrix reader has a bond-inferring
component: not completely reliable, but it makes a good first guess. Then
choose "Add hydrogens" under Build to add the hydrogens and you have ethylene.
Hope this helps,
TOm