Re: [AMBER] Using Gaussian 16 as external QM software with amber 14

From: Gert Kruger <KRUGER.ukzn.ac.za>
Date: Tue, 18 Jun 2019 06:19:54 +0000

Dear Anuja,

I am new and have not done this. I found the following discussion
about using Gaussian with Amber - see
https://www.researchgate.net/post/how_to_do_a_transition_state_search_using_hybrid_QM_MM_specifically_Amber_and_Gaussian

There was no indication that it does not work, just that one cannot use
Transition state optimization.

There is also a paper describing using Amber with various QM
applications, including Gaussian - see
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4063945/

Hope that helps.
Gert Kruger

 

On Mon, 2019-06-17 at 16:38 +0530, Anuja Ware wrote:
> Dear all,
> I am using Amber14 (Ambertools14) and Gaussian 09 for QM/MM
> calculations
> and it is doing a good job. My question is, can we use Gaussian16
> for QM
> calculation with amber14? And if yes how?
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> AMBER mailing list
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Jun 17 2019 - 23:30:02 PDT