Hi Alexander,
Yes, I appreciate it if you can share those GAMESS input files!
Sorry I don't have example code for calculating Connolly-style furfaces,
since I have always relied on the Gaussian builtin program to generate the
coordinates.
Best,
Shiji
On Sat, Oct 29, 2022 at 1:06 PM Alexander Izvorski <aizvorski.gmail.com>
wrote:
> Hi Shiji,
>
> Yes, it seems like antechamber does accept GAMESS outputs, using the -fi
> gamess option. This option is mostly undocumented, antechamber -L lists it
> but the Amber manual does not.
>
> The complete command is something like this:
>
> antechamber -i test.dat -fi gamess -o resp.mol2 -fo mol2 -c resp -eq 2
>
> The same input works in espgen -i test.dat -o test.esp (the format is
> apparently autodetected). I've tested with ambertools=22.0 and 20.9.
>
> Here test.dat is what GAMESS calls a "punch" file. I have some examples
> of the file format, please let me know if you'd like to have a look.
> GAMESS generates its own points at which to evaluate the potential, these
> seem very similar to Gaussian.
>
> I am happy I got this working, but would still really like to be able to
> do the same thing for other QM software, especially the software already
> bundled with Amber, and software which can be installed directly from
> conda-forge :)
>
> The tricky part is generating the points - Orca, Psi4, etc can easily
> calculate potential-at-a-point, but don't have any builtin function to find
> the points on Connoly-type surfaces around the provided atoms. Do you have
> any example code which calculates the coordinates of the points?
>
> Best,
> Alex
>
>
>
>
>
> On Tue, Oct 18, 2022 at 12:34 AM Shiji Zhao <shijiz.uci.edu> wrote:
>
>> 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
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>>
>>> https://urldefense.com/v3/__http://lists.ambermd.org/mailman/listinfo/amber__;!!CzAuKJ42GuquVTTmVmPViYEvSg!O17LEeXQ1OBXwzTktJhx4KPTeYr_tNx1yFOLRLOc5cdl2zCjZKuSgxK1Mn6bAUVS0-pDwyHUuc7TsA$
>>>
>>
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Received on Sun Oct 30 2022 - 00:30:02 PDT
