In fact here N is more like an N+.
Herbert Georg wrote:
> Hi, I'm trying to find the best choice of parameters to apply to a
> sistem like
>
>
> CH3
> \
> N == quinone
> /
> CH3
>
> I'm specially worried about the N, which is an amine N and makes 2
> bonds with a quinone ring. I'm worried also about the quinone carbon
> with which the nitrogen bonds. I looked at the J. Comp. Chem. article
> and also inside the parameter's file, gaff.dat, but couldn't decide
> for the pair of atom types. For example If I set the N atom as "nh"
> and the C atom as "c", I noticed that there are no parameters for the
> bond c-nh. Any light on this would be wellcome.
> Thanks,
> Herbert
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Received on Fri Jun 17 2005 - 20:53:00 PDT
