[AMBER] Adapting AMBER parameters to Gaussian16 input

From: Kovács Richárd Dezső <kovacsruna.student.elte.hu>
Date: Thu, 7 Apr 2022 14:36:14 +0000

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.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 07 2022 - 08:00:03 PDT
Custom Search