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 - 10:00:02 PDT
