Thank You for the reply.
~Surma
On Sun, 8 May 2011 21:44:12 -0400, case <case.biomaps.rutgers.edu> wrote:
> On Sun, May 08, 2011, tsurma.umich.edu wrote:
>>
>> How should I go about building a four site model for CN- in antechamber
>> (after chemdraw). I have tried almost everything in the mol2 and frcmod
>> files, nothing works. I am trying to make this model:
>>
>> CN- with C: at x=0 and charge q=0
>> N: at x=1.172 charge q=-1e
>>
>> Two charge sites near C: -1.31e at q=-0.22 and +1.31e at x=0.22
>> angstrom.
>>
>> I know the force fields won't be able to handle this model as it is not
>> very realistic, but I will change parameters once I get this model to
>> work.
>>
>
> Antechamber creates force field files, using the GAFF force field.
> It is not designed to create files for general models like the one you
are
> interested in.
>
> ....dac
>
>
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Received on Mon May 09 2011 - 08:00:04 PDT
