[CP2K:1751] Re: different regions with different temperature in MD

[Jun Cheng]

Many thanks, Marcella.

Jun

On Mon, Feb 2, 2009 at 4:19 PM, marci <marcella.ia... at psi.ch>wrote:

>
> 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
> CP2K_INPUT / MOTION / MD / THERMAL_REGION
>
> 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
> flows
> and thermal spikes. It it is not meant to work together with proper
> thermostats.
>
> Kind regards,
> Marcella
>
> 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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