AMBER Archive (2006)

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

From: David A. Case (case_at_scripps.edu)
Date: Tue Aug 15 2006 - 16:15:26 CDT

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.

>
> 2. What about force constants? Can antechaber get them from a Gaussian
> output file?

no.

>
> Finally, are there any Gaussian keywords that MUST be used when running
> Gaussian, to provide antechamber with the correct data?

see above.

....dac

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