AMBER Archive (2009)

Subject: Re: [AMBER] Re: COOH troubling

From: case (case_at_biomaps.rutgers.edu)
Date: Fri Dec 11 2009 - 07:27:09 CST

On Fri, Dec 11, 2009, Dean Cuebas wrote:
>
> All the rings in your system are
> aromatic, with O atom in the aromatic ring, yet no Lewis formula can
> correctly draw that,...

Thanks for your clear explanation. I just what to emphasize the need to
treat antechamber results with care, especially for unusual structures where
no single Lewis structure suffices; (malachite green also comes to mind here.)
And, of course, thinking carefully about protonation states is also important.

...regards...dac

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber