Ok. I thought you could use it separately using:
sqm [-O] -i <input-file> -o <output-file>
as it has been described in the manual.
Thank you!
> On Tue, 15 Sep 2015 17:11:40 +0300
> Sofia Vasilakaki <svasilak.chem.uoa.gr> wrote:
>
>> Hi,
>>
>> Is it possible to use sqm for geometry optimization of a ligand and
>> use the output for deriving AM1 or RESP charges in antechamber?
>
> That's exactly what antechamber is doing for you. The charges are
> derived from the minimised structure. For RESP charges you would need
> to use other QM packages like GAMESS or Gaussian.
>
>
> Cheers,
> Hannes.
>
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Received on Tue Sep 15 2015 - 07:30:07 PDT
