Hi Case,
Thank You. I am a little hopeful now. But, could you tell me what you meant
by sending in a third atom and ignoring its coordinates?
Thanks!!!
~Surma
On Fri, 8 Jul 2011 08:29:52 -0400, case <case.biomaps.rutgers.edu> wrote:
> 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 - 07:00:03 PDT
