AMBER Archive (2006)

Subject: Re: AMBER: Question about using antechamber with G03

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Wed Aug 16 2006 - 08:49:42 CDT

On 8/15/06, David A. Case <case_at_scripps.edu> wrote:
>
> On Tue, Aug 15, 2006, Gustavo Seabra wrote:
> >
> > I saw in the manual that we can give antechamber a Gaussian output file
> for
> > processing. What kind of data must be present in that file? Also, what
> kind
> > of informatin from the file will antechamber really use?
>
> The thing that is most likely to work is to use antechamber to create the
> Gaussian input file, i.e. something like this:
>
> antechamber -fi pdb -i myfile.pdb -fo gcrt -o myfile.com
>
> Then use Gaussian with "myfile.com" as input. If you roll your own
> Gaussian
> input file, use the example above as a template.

Thanks dave, that solved it.

Gustavo.

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