AMBER Archive (2004)

Subject: Re: AMBER: from gaussian to antechamber

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Yufeng,

In the Amber8 manual there's an example of an
Antechamber command to make a mol2 using a Gaussian
output file. It goes like this:

antechamber -i gaussianout.out -fi gout -o
nameofmol2file.mol2 -fo mol2 -c resp

Try doing that, and if it doesn't work, Antechamber
should make a .pdb file that it typically calls
NEWPDB.PDB. You can always just convert that into a
mol2 file using Sybyl or Insight or whichever suite of
programs you use to manipulate structural files.

Hope this helps.

Yours,
Robyn Ayscue
kajsicat_at_yahoo.com
rayscue_at_hsc.wvu.edu

--- "Cai, Yufeng" <Yufeng.Cai_at_umassmed.edu> wrote:

> Hi folks,
>
> I am trying to use antechamber to covert a
> Gaussian output to mol2
> files. But it didn't work. If anyone has such
> experience?
>
> Thanks a lot.
>
>
>
> Yufeng
>
>
>
>

                
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• Next message: FyD: "Re: AMBER: changepot & mol2 file"
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• In reply to: Cai, Yufeng: "AMBER: from gaussian to antechamber"
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