I have never performed ONIOM on gaussian but as I know in the G09 (or G16)
folder there must be a "Amber Force Field" file called "amber.prm" in this
file you find amber parameters for gaussian. This could be a good starting
point to resolve this issue.
Some parameters from this file:
HrmStr1 CA CA 469.0 1.400
HrmBnd1 CA C CA 63.0 120.00
AmbTrs * CA CA * 0 180 0 0 0.000 14.500 0.000 0.000 4.0
VDW CA 1.9080 0.0860
exc... As you can see, it is a real force field file. I think you can
create your own fff (force field file) based on this file and start your
pre-tests.. (don't forget to backup original amber.prm)
Erdem
David A Case <david.case.rutgers.edu>, 7 Nis 2022 Per, 19:58 tarihinde şunu
yazdı:
> On Thu, Apr 07, 2022, Kovács Richárd Dezső wrote:
> >
> >I'm working on an ONIOM calculation of an enzyme reaction. I'm doing it as
> >part of my undergraduate research thesis.
> >
> >Using AMBER as the "Low-level" method is standard within similar papers,
> >but my studied cofactor and substrate are not parameterized within
> >Gaussian16's AMBER parameter files.
> >
> >I have seen the Toolset to Assist Oniom calculations (TAO), which would
> >resolve my issue. However it is not compatible with G16.
> >
> >As such, I'd like to ask: How does one manually convert a .frcmod file's
> >contents so it is compatible with Gaussian input (.gjf) using SoftFirst
> >input option?
>
> I hope someone answers here. But you are much more likely to get good
> pointers from Gaussian than from this mailing list.
>
> ....good luck...dac
>
>
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Received on Thu Apr 07 2022 - 11:00:02 PDT
