[CP2K-user] [CP2K:21792] QMMM in GROMACS using wB97x/6-31G

[Lukas Müllender]

Hi all!

I'm currently trying to perform a QMMM simulation of a simple system of 
phenol in water, just to get some reference values to compare with results 
obtained with neural network potentials. These potentials were trained on 
data obtained using the wB97-X functional and 6-31G basis sets.
I'm using the CP2K interface in GROMACS to perform these simulations, which 
by default supports PBE and BLYP functionals. Now, I'm very new to CP2K and 
QMMM calculations in general, so I struggled quite a bit to adapt the CP2K 
input file to use a different functional and basis set. After some failed 
attempts, where I got running simulations but wrong results, and consulting 
other posts on this forum, I think I arrived at something close to correct. 
However, before starting another time- and resource-consuming calculation, 
I could use another pair of (more experienced) eyes to tell me if I'm using 
sensible parameter values. In particular, I'm very unsure about the XC and 
HF sections, where even after reading the [original 
paper](https://pubs.aip.org/aip/jcp/article/128/8/084106/71104/Systematic-optimization-of-long-range-corrected) 
I couldn't figure out if I'm using the correct parameters or missing 
something. 
I would appreciate any comments or advice!

Cheers,
Lukas

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