[CP2K-user] [CP2K:21371] 2D Slab Modeling Without Vacuum and Region-Based QM/MM Setup

[Elham M.Goliaei]

Dear CP2K Developers and Users,

I am writing to ask two questions related to CP2K simulations:

   1. 
   
   2D Slab Without Vacuum
   I am interested in modeling a 2D slab of liquid without introducing 
   vacuum along the non-periodic direction (e.g., the *z*-axis). I have 
   already set the Poisson solver to PERIODIC XY and changed the cell 
   periodicity from XYZ to XY. My question is:
   Are these two settings indeed sufficient to correctly model a 2D slab 
   without any vacuum in the non-periodic direction, or is additional setup 
   required?
   2. 
   
   Region-Based QM/MM Partitioning
   Is it possible in CP2K to define the QM, QM/MM and MM regions based on 
   spatial regions (e.g., z-axis areas) rather than using fixed atom indices? 
   This would be especially helpful for systems like liquids, where atoms move 
   across layers during simulation.
   
Thank you, 

Elham

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