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

From: David A Case <>
Date: Wed, 2 Sep 2020 09:12:47 -0400

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.


AMBER mailing list
Received on Wed Sep 02 2020 - 06:30:07 PDT
Custom Search