[CP2K-user] [CP2K:17019] Defining multiple thermostats at different temperatures in specified regions

[Jan Elsner]

Dear CP2K community, 

Is it possible to define multiple thermostats (e.g. CSVR) in different 
regions at different temperatures? I am aware of the THERMAL_REGION 
<https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/MD/THERMAL_REGION.html>s 
feature (which *almost* does exactly what I want), however this simply 
applies a velocity rescaling procedure to a target temperature, which does 
not reproduce the NVT ensemble. (I have also seen previous threads e.g. 
https://groups.google.com/g/cp2k/c/1CONwFgxp64/m/4Ui0S6FUBHUJ which suggest 
this is not possible, but these are more than 10 years old so I was 
wondering if there has been an update)

I'm trying to simulate a temperature gradient for MD simulations. I would 
like to define two "bath" regions with proper NVT thermostatting at 
temperatures T1 and T2 respectively, while the rest of the system will 
undergo NVE dynamics, allowing a temperature gradient to build up 
naturally. 

Many thanks, 

Jan


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