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

[Léon Luntadila Lufungula]

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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>

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