[CP2K-user] [CP2K:19759] Re: QM/MM with missing FF parameters

[Léon Luntadila Lufungula]

Hi Prof. Hutter,

Thanks for the prompt reply! I was afraid that this was indeed the case... 
I'm still a novice when it comes to force fields, but I understand that FF 
parameters for Ti atoms are not that common... I tried using ambertools to 
get parameters for the interactions of Ti but this also did not seem to 
work... Do you (or anybody else for that matter) know if there is a way to 
get such parameters or is it hopeless to try QM/MM with Ti atoms present in 
the system?

Kind regards,
Léon
On Tuesday 16 January 2024 at 14:57:19 UTC+1 Jürg Hutter wrote:

> Hi
>
> you will need at least the parameters for the interaction MM atoms to
> QM atoms
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Léon 
> Luntadila Lufungula <Leon.luntad... at uantwerpen.be>
> Sent: Tuesday, January 16, 2024 11:43 AM
> To: cp2k
> Subject: [CP2K:19757] Re: QM/MM with missing FF parameters
>
> 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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