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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Received on Wed Aug 16 2006 - 06:07:24 PDT
