[CP2K:1746] different regions with different temperature in MD

Teodoro Laino teodor... at gmail.com
Mon Feb 2 15:09:37 UTC 2009

Dear Jun,
it is possible to define different thermostatting regions but all of 
them have the same temperature.
It would not work (most of the time) having different regions at 
different temperatures unless the regions
are not fully adiabatic. In fact, different regions at different 
temperatures ( in case of energy flow between
the different regions) would never thermalize to the temperature you 
asked for..


Jun wrote:
> Dear all,
> Is it possible to define different regions with different temperatures
> in a MD simulation using cp2k? If yes, how to do that?
> Many thanks in advance.
> Jun
> >

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