On Thu, Jul 07, 2011, tsurma.umich.edu wrote:
>
> I am trying to add extra points for CN- molecule. As suggested by you I am
> studying the extra_pts.f code and trying to extend it. I have managed to
> add a new frame type for CN. The problem that I am facing is that the code
> needs three atoms for a frame (first neighbor, middle atom with EP, third
> neighbor) .
I don't think you need three atoms for the extra points you are describing.
This is a simple frame that depends only on two atoms. You could send in a
third atom and just ignore its coordinates.
...good luck...dac
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Received on Fri Jul 08 2011 - 06:00:03 PDT
