AMBER Archive (2002)

Subject: Re: antechamber

From: David Case (case_at_scripps.edu)
Date: Wed May 22 2002 - 10:03:50 CDT

On Wed, May 22, 2002, Giulio Rastelli wrote:

> when processing a pdb file with antechamber, trying to calculate
> AM1-BCC charges, the formal charge of the molecule is always set to
> zero. Therefore, for charged molecules, AM1 will have a singly
> occupied orbital.

You need to set the "-nc" (net molecular charge) flag in antechamber, to
provide the charge of the molecule (if it is not zero).

...good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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