Dear Neha,
> I am running simulations using amber ff. I am looking for angle parameters
> for CM-CT-N (amber atom types) where CM is the sp2 carbon in alkene, CT is
> sp3 carbon and N is sp2 nitrogen in amide group.
What about duplicating C -CT-N ?
You could keep the force constant & adapt Theta0 to a value closer to
that in your structure (from QM optimization or X-ray structures).
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 17 2009 - 01:14:02 PDT
