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.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 15 2015 - 07:30:05 PDT
