Re: [AMBER] query regarding gaussian and antechamber

From: Jason Swails <>
Date: Mon, 9 Apr 2012 12:50:02 -0400

On Mon, Apr 9, 2012 at 11:57 AM, jun kit <> wrote:

> Dear Amber Dev,
> If I have already specified the charge of a ligand at gaussian input
> script (e.g. +1), when I used the log file for the resp fitting at
> antechamber, do I still need to specify the charge (e.g nc +1)?

Probably not but it's very easy to try yourself -- try specifying the
charge and not specifying the charge -- do you get different results?
Specifying the charge will *never* hurt, so what is the point not to, short
of saving a couple key-strokes?

All the best,

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Mon Apr 09 2012 - 10:00:05 PDT
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