Re: [AMBER] Probelm with antechamber for resp charge derivation

From: FyD <>
Date: Sat, 19 Feb 2011 11:42:23 +0100

Dear Rajesh Raju,

> I used antechamber implemented in AMBER9 package to derive Resp charge
> for a organic molecule. Its consists of 110 atoms, and a net charge of
> +4.

With a total charge of +4 & 110 atoms, I would check the conformation
obtained after geometry optimization: is it in agreement with what you
want to get?

When a molecule does contain multiple charges as in your case, the
building block approach can be useful to isolate each charged group
and avoid a bad conformation/unwanted interactions originating from
the geometry optimization conditions...

regards, Francois

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Received on Sat Feb 19 2011 - 03:00:03 PST
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