[CP2K-user] [CP2K:19761] Re: QM/MM with missing FF parameters

[Léon Luntadila Lufungula]

Dear Prof. Hutter,

You are indeed correct, that was an oversight on my account! I'll look into 
the articles to see if I can find suitable parameters for all atom pairs in 
my system as I also intend to graft phosphonic acids onto the TiO2 surface.

Kind regards,
Léon

On Tuesday 16 January 2024 at 15:29:58 UTC+1 Jürg Hutter wrote:

> Hi
>
> have you tried Google Scholar? A search for "TiO2 force fields"
> gives 100s of recent results for TiO2 interacting with water
> and biomolecules.
>
> 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 3:21 PM
> To: cp2k
> Subject: Re: [CP2K:19759] Re: QM/MM with missing FF parameters
>
> 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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