[ghemical-devel] Fullerene calculations

[Ulisses Leitao]

Dear Tommi,

now  a scientific issue.

I used ghemical in order to optimize the fullerene chemical structure,
and found an interesting result.

The pdb file I had iniciate the calculations with had an
assimetrical hexagon, alternate with 1.45 nm and 1.37 nm long bonds.
The structure is basically some pentagons surrounded by hexagons, 
making a carbon ball. The shorter bound distance was the frontier
of two pentagons.

The Energy calculation with ghemical gave in this case 3,084,7 kJ/mol.

After the optimization procedure with ghemical we found an energy of 
1970,8 kJ/mol, with both side lengths approximately equals to 1.40 nm.

The question is: How precise is the ghemical in doing the geometry optimization?
What is the calculation method used?

Thanks a lot,

Ulisses





      
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