different regions with different temperature in MD

marci marcella.ia... at psi.ch
Mon Feb 2 16:19:00 UTC 2009

Dear Jun,

in addition to what already said, I would add that it
 is also possible to define different regions and initialize a
different temperature in each of them by using the input section

The temperature of each region can be kept within a given range
using velocity rescaling (keyword TEMP_TOL), which is a brute force
technique to control
the temperature and does not correspond to any statistical ensemble.
This tool has been introduced to simulate temperature gradients, heat
and thermal spikes. It it is not meant to work together with proper

Kind regards,

On 2 Feb., 16:05, Jun <chen... at googlemail.com> 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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