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 Sun May 08 2011 - 19:00:02 PDT
