Every major QM package can generate a gaussian cube file. GAMESS, Q-Chem, ORCA, etc. all can do this.
From: Alexander Izvorski <aizvorski.gmail.com>
Sent: Saturday, October 29, 2022 5:19 PM
To: jimkress_58.kressworks.org; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Antechamber with QM software other than Gaussian
Hi James -
On Sat, Oct 29, 2022 at 1:37 PM James Kress via AMBER <amber.ambermd.org <mailto:amber.ambermd.org> > wrote:
Have you tried generating a ESP cube and using that?
Which software do you have in mind for generating an ESP cube?
For consistency I'd like to stick as closely as possible to the methods that other folks have used in the past, for example in the original RESP papers. It seems the standard is to use points from four Connoly surfaces, at 1.4, 1.6, 1.8 and 2.0A from the vdw surface of the atoms.
Fitting a cube of regularly sampled points is possible, in principle (especially if there is some kind of distance-from-atom dependent weighting to the points), but it seems it would not be exactly the same as Connoly surfaces, and I'm not sure antechamber can use a cube as an input.
Best,
Alex
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Received on Sat Oct 29 2022 - 17:30:02 PDT
