On Thu, Oct 15, 2015, Nash, Anthony wrote:
>
> the force constant for A-B is not the same as B-A.
> So using second
> order tensors, the force constant for C-H is much greater than the
> force constant for H-C (where C is seen is the displacing atom, and H
> experiences the force).
>
This is not the way molecular mechanics potentials work. The bond energy
doesn't know anything about what is the "displacing atom". It just looks
at the distance from one atom to the next (which clearly doesn't depend upon
which order is used.)
If you wish to fit molecular mechanics potentials to quantum data, there are
lots of tools that will help do that. But I don't know of any that start from
the sort of non-symmetric tensors that you are thinking of.
Maybe someone on the list will be able to chime in.
....dac
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Received on Thu Oct 15 2015 - 10:00:04 PDT
