Hi,
I have a tricyclic aromatic ligand, which is bent like a "butterfly" through two hetero-atoms atoms (X-X line) of the central ring (see scetch below). I have a structure from MOPAC. How I can set desired angle value to maintain it over MD ? In different electronic states the planarity of the compound changes.
(top) (side; along XX line)
X
/\ / \ /\ X
| | | | / \
| | | | / \
\/ \ / \/ / \
X
How to set the desired value in preparation ? Will antechamber set the right torsion values to maintain the input structure in MS?
Arturas
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Received on Wed Oct 29 2008 - 05:09:23 PDT
