[CP2K-user] [CP2K:19564] QM/MM - Built-in vs. GROMACS interface

[Léon Luntadila Lufungula]

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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