VMD-L Mailing List

From: Mariano Spivak (mariano_at_ks.uiuc.edu)
Date: Mon May 15 2023 - 13:22:50 CDT

Hi Matteo,

Thanks for reaching out.
Based on our own testing, the ffTK plugin should work with Gaussian 16 for most steps in the parameterization workflow.
For example, the Opt. Geometry and Charges steps work with Gaussian 16 without any issues.

For the Calc. and Opt. Bonded steps, there is minor change required for Gaussian 16 compatibility.
In the Calc. Bonded tab, you will need to replace ‘Freq’ with ‘Freq=(HPModes)’ in the ‘Route’ text.

Let us know if you encounter any issues.

Best

> On May 11, 2023, at 2:52 AM, Matteo Lambrughi <matl_at_cancer.dk> wrote:
>
> Dear all
> I am seeking advice on using the latest version of the ffTK plugin for our project with QM calculations collected using Gaussian 16. We know that ffTK officially supports Gaussian 09 so I was wondering if there is a way or workaround to make FFTK read output files generated by Gaussian 16.
>
> Any help or suggestions would be greatly appreciated. Thanks a lot
>
> ML
>
>
>
> Matteo Lambrughi
>
> Danish Cancer Society
> Strandboulevarden 49
> DK-2100 Copenhagen
> Telefon: +45 35 25 72 48
>
>
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