[CP2K-user] [CP2K:19599] Re: QM/MM - Built-in vs. GROMACS interface

[Josip Lovrić]

CP2K is not so good in MM. So unless you have something super simple in MM
part go for the interface.

On Thu, Nov 30, 2023, 09:11 Léon Luntadila Lufungula <
Leon.luntadilalufungula at uantwerpen.be> wrote:

> 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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