[CP2K-user] [CP2K:17025] Re: Defining multiple thermostats at different temperatures in specified regions

[Marcella Iannuzzi]

Dear Jan

It is not possible in combination with the standard thermostats 
but something like this might work using the Langevin dynamics and playing 
with the noisy gamma per region. 
Though I never tested it

Regards
Marcella

On Monday, May 23, 2022 at 5:48:27 PM UTC+2 Jan Elsner wrote:

> 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
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/21707c5e-e49a-435c-887e-47bb6ecd38b1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220524/0c9403e0/attachment-0001.htm>