[CP2K-user] [CP2K:19601] Re: QM/MM - Built-in vs. GROMACS interface

[Josip Lovrić]

It is up to you to make evaluation, but from my experince I would rather
choose interface.

On Thu, Nov 30, 2023, 10:17 Léon Luntadila Lufungula <
Leon.luntadilalufungula at uantwerpen.be> wrote:

> Hi Josip,
>
> Thanks for the clarification! I'm planning on simulating water at the MM
> level, so I guess that would require the interface right?
>
> All the best,
> Léon
> On Thursday, 30 November 2023 at 10:14:13 UTC+1 Josip Lovrić wrote:
>
>> 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.luntad... 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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