[CP2K-user] [CP2K:19757] Re: QM/MM with missing FF parameters

[Léon Luntadila Lufungula]

Dear all,

This might have been a stupid question, but could someone confirm/deny if 
it is possible to do a QM/MM calculation with only FF parameters for the MM 
atoms without FF parameters for the QM atoms? I just want to know if I have 
to keep working on getting this to work or look into other possible routes 
(going fully QM or looking for parameters for the interactions of the Ti 
atoms)?

Kind regards,
Léon

On Monday 15 January 2024 at 16:55:11 UTC+1 Léon Luntadila Lufungula wrote:

> Dear all,
>
> I want to set up a QM/MM calculation wherein I describe a TiO2 slab with 
> xTB and the water layer above and below the slab with the TIP3P water 
> model, but I am wondering if this is even possible. I tried a quick test 
> QM/MM calculation wherein I combined my xTB setup which worked for the slab 
> in vacuum and my TIP3P setup which worked with a box of water and combined 
> it with a QM/MM part adapted from this tutorial 
> <https://www.cp2k.org/exercises:2018_ethz_mmm:qmmm_2018>. However, upon 
> running the calculation, CP2K fails because of missing FF parameters 
> between Ti and O. So I was just wondering if it is even possible to do this 
> without a FF that also has parameters between Ti and the MM atoms? 
>
> Note: I did set the CELL in SUBSYS and the one in QMMM to the same box. I 
> don't know if this might pose a problem, but I didn't know how to choose a 
> cell that is in the middle of the subsys cell, so I quickly set both to the 
> same just to be able to perform the test.
>
> Any help/suggestions would be greatly appreciated!
>
> Thanks in advance,
> Léon
>

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