[CP2K-user] [CP2K:18736] how to treat water atoms (Wat) in cif files of minerals

[DMITRII Drugov]

Dear CP2K community, 

I am trying to simulate the mineral/water interface and there are some Wat 
clusters files in the crystal of the mineral (inside the solid). I wonder 
how should I treat them in CP2K?
Should I manually create H2O molecules in Avogardo to substitute all Wat 
atoms or there is a better way to process to simulation?

Here I attached a screenshot from the Vesta and cif file for the slab.

I would really appreciate your expert opinion on this matter.

Best regards,
Dmitrii

[image: Screenshot 2023-04-28 at 12.30.26 pm.png]



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