[CP2K-user] [CP2K:19598] Re: QM/MM - Built-in vs. GROMACS interface

[Léon Luntadila Lufungula]

Hi all,

I guess asking a question on a Friday evening wasn't the best timing on my 
side. So hopefully this second message has more succes. So, if someone 
could elaborate on the differences/advantages/disadvantages between the two 
methods, I would greatly appreciate their help!

All the best,
Léon

On Friday, 24 November 2023 at 16:55:32 UTC+1 Léon Luntadila Lufungula 
wrote:

> Hi all,
>
> Quick question: I plan on doing some QM/MM calculations in the coming 
> months and I notice that there are two options to do this with CP2K: the 
> built-in QM/MM method or interfacing CP2K with GROMACS. So I was wondering 
> if there is any clear advantage of one over the other? If possible I would 
> like to just use the built-in version as I have zero experience with 
> GROMACS, but I would consider it if it would prove to be more advantageous 
> w.r.t. functionality or performance.
>
> All the best,
> Léon
>

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