Sorry for have forgotten the attachment.
The commands I have used were:
>> $antechamber -i ORCA.ac -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 <david.case.rutgers.edu> 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
