[CP2K-user] [CP2K:19755] QM/MM with missing FF parameters

[Léon Luntadila Lufungula]

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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