Re: [AMBER] Questions on deriving charges for aromatic compounds using The RESP Method

From: Lucas Bandeira <>
Date: Wed, 2 Sep 2020 15:47:45 -0300

Sorry for have forgotten the attachment.

The commands I have used were:

>> $antechamber -i -fi ac -o toluene.mol2 -fo mol2 -c rc -rn TOL
-cf qout_stage2

and the same for the benzene molecule.

Faithfully yours,

Lucas Bandeira

On Wed, Sep 2, 2020 at 10:12 AM David A Case <> wrote:

> On Tue, Sep 01, 2020, Lucas Bandeira wrote:
> >
> >I am trying to derive charge for benzene and toluene molecules using The
> >RESP Method. However, when I generate the .ac and the .mol2 files the atom
> >types specified for the C and the H atoms are not for aromatic carbons. I
> >am sending in attachment the mol2 file for the toluene molecule.
> There was no attachement; but we also would need to know the command-line
> arguments you gave to antechamber. It would be quite unusual for
> antechamber
> to mis-identify benzene and toluene.
> Note also the RESP charges don't have any dependence on atom types.
> ....dac
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Received on Wed Sep 02 2020 - 12:00:03 PDT
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