Hello, AMBER community!
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?
Thank you for your help!
Runa.
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Received on Thu Apr 07 2022 - 08:00:03 PDT
