Hi all,
I am trying to simulate a ligand which has benzonitrile type unit in it. I was able to get bond parameters for cyano group attached to benzene (assigned c1 and n1 atom types respectively to C and N atoms of cyano group). However, i could not get the angle parameters for C(sp2 carbon of benzene attached to cyano group)-C(cyano)-N(cyano) bond angle, since there we no angle parameters corresponding to ca-c1-n1.
Can anybody help me how to fix it?
Regards.
Purshotam.
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Received on Fri Nov 16 2012 - 14:00:02 PST
