[CP2K-user] [CP2K:20092] Re: Simulating Different Temperature in CP2K AIMD

[Marcella Iannuzzi]

Dear Hongyang

Yes, you can initialise different temperatures in different regions by 
means of the THERMAL_REGION section
As an example, look in tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp

Regards
Marcella

On Wednesday, April 3, 2024 at 11:37:36 AM UTC+2 ma455... at gmail.com wrote:

> 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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