Subject: Re: AMBER: Using NWCHEM for esp?
Date: Sun, 07 Sep 2003 23:19:33 +0200 (CEST)
From: FyD

> I want to use Spartan instead of Gaussian and asked the mailing list
> about it. However, I did not get any response. Seems to be something
> like a grey zone. I think people just got used to using Gaussian and
> RESP. If you find out something, please let me know, though...

> > I am interested in using NWCHEM, rather than MOPAC or GAUSSIAN, to do
> > atom point charge derivations for a small molecule.
> > From what I can tell in the NWCHEM manual, it may be possible to avoid
> > running AMBER RESP or ANTECHAMBER and use NWCHEM
> > directly:
> > (from "Capabilities":
> > "Electrostatic potential fit of atomic partial charges (CHELPG method
> > with optional RESP restraints or charge constraints)")
> > I wanted to check with the list to see if anybody has done this
> > (there's nothing in the mailing list history that suggests anybody
> has)
> > and whether the process was relatively successful.

We wrote the RED/XRED programs (see http://www.u-picardie.fr/labo/lbpd/RED/)
allowing to get highly reproducible RESP/ESP charges whatever is the QM prog.
used (using Gaussian or GAMESS as examples) and whatever the starting structure
is (We plan to release RED/XRED next october). I guess it should be very simple
to apply our strategy using other QM soft such as NWCHEM or Spartan.

Regards, Francois

F.-Y. Dupradeau