On Mon, Mar 19, 2012, Gonzalo Jimenez wrote:
>
> I am trying to calculate the RESP charges using the standard protocol
> with Antechamber in Amber 11 AT1.5. The molecule is an organometallic
> compound with two tetrahedral Al atoms.
Antechamber and gaff are designed for organic molecules, not for
organometallics. I think the acdoctor program (which is recommended if you
have problems with antechamber) will catch things like this, and even provide
suggestions.
....dac
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Received on Mon Mar 19 2012 - 05:30:03 PDT
