[CP2K-user] [CP2K:20089] Simulating Different Temperature in CP2K AIMD

[ma455...@gmail.com]

Dear CP2K users,

I was wondering if it's possible to simulate AIMD with CP2K by assigning 
different temperatures to two separate parts? For example, if there is a 
large number of molecules adsorbed on one side of a slab, I would like to 
set the temperature on the side of the molecules to be 700 K, while the 
temperature on the side of the slab remains at room temperature. Is this 
scenario achievable with CP2K? If not, could you please provide guidance or 
suggestions on alternative methods to simulate such scenarios?

Best Regards,
Hongyang

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