Re: AMBER: from gaussian to antechamber

From: Robyn Ayscue <>
Date: Fri, 15 Oct 2004 11:41:56 -0700 (PDT)


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.

Robyn Ayscue

--- "Cai, Yufeng" <> 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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Received on Fri Oct 15 2004 - 19:53:01 PDT
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