Quoting Vidana.Epa.csiro.au:
> But, when it comes to the angle bends (A-M-B, B-M-C, etc.), we
> can't change the value of one angle without affecting the other
> angle(s), so the computed energy can no longer be fitted to a single
> k*x**2 term. (i.e. Contributions come from more than one angle bend).
> So, how does one go about determining each of the angle bend k's
> separately?
You apply the same strategy than for bond stretches except that will get
several terms.
Eqm-Emm(non-bond)=k1(x1-x1o)2 + k2(x2-x2o)2 + ...
When you fit instead to have a single unknown k1 (bond stretches), you have
several ones i.e. two or three for organic molecules for instance... In your
case, may be more...
regards, Francois
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Received on Sun Feb 26 2006 - 06:10:18 PST
