Hi Alexander,
I read the source code of espgen.c in AmberTools and noticed it has added
support to GAMESS. The espgen version is 1.1.
I have never used GAMESS before. Maybe you can give it a try and let me
know if espgen can handle GAMESS output files. This information will also
be helpful to me since I am considering adding more features to the
espgen code.
Best,
Shiji
On Thu, Jul 7, 2022 at 5:58 PM Alexander Izvorski via AMBER <
amber.ambermd.org> wrote:
> Hello Amber folks,
>
> I'd like to use antechamber and espgen/respgen to fit RESP charges without
> using Gaussian.
>
> I'd be potentially interested in any other QM software: QUICK (which is
> nice because it's now bundled with ambertools), Psi4, CP2K, GAMESS, Orca
> etc. It just seems a bit limiting to have Gaussian be the only choice for
> this type of calculation.
>
> The latest Amber22 manual seems to assume Gaussian-only in a few places:
>
> 15.3.5. espgen
> > Espgen reads in a gaussian (92,94,98,03) output file and extracts the ESP
> > information
> >
> > 15.1.1. antechamber
> > -ge gaussian esp file generated by iop(6/50=1), default is g09.gesp
> >
>
> Has anyone successfully used non-Gaussian software for RESP? Are there any
> supported options?
>
> If not, could someone describe the expected output file format from
> Gaussian? I can probably try to write a format converter, since most of
> the tools mentioned above can calculate and save electrostatic potential.
> For example Psi4 has the GRID_ESP
> <
> https://urldefense.com/v3/__https://psicode.org/psi4manual/master/oeprop.html__;!!CzAuKJ42GuquVTTmVmPViYEvSg!O17LEeXQ1OBXwzTktJhx4KPTeYr_tNx1yFOLRLOc5cdl2zCjZKuSgxK1Mn6bAUVS0-pDwyFA1PkLTw$
> > option. I just don't
> have any idea what the espgen or respgen-compatible format should look
> like.
>
> Best,
> Alex
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Received on Tue Oct 18 2022 - 01:00:02 PDT
