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 - 06:30:07 PDT
