[CP2K:1747] Re: different regions with different temperature in MD

Jun Cheng chen... at googlemail.com
Mon Feb 2 15:28:23 UTC 2009

Thanks a lot for rapid reply, Teo.

What I am trying to simulate is that a few atoms or molecules in an
equilibrated system are excited to higher vibrational levels (e.g. due to
photo adsorption), and see how the system evolves afterwards. I am thinking
of assigning the excited species an high temperature initially to mimic the
situation of excitation by photo adsorption, and then seeing how the system
reacts. So, it is not necessary to keep the excited species at the high
temperature during MD simulations. Please let me know what do you think.


On Mon, Feb 2, 2009 at 3:09 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> 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..
> Cheers
> Teo
> 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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