temperature in two groups of atoms

Marcella Iannuzzi marci... at gmail.com
Sat Nov 12 12:02:26 CET 2016


Hello Fernan,

you can try by defining thermal regions in the MD section, like

    TEMPERATURE 300.0


    TEMP_KIND


    &THERMAL_REGION

      &DEFINE_REGION

        TEMPERATURE  300

        TEMP_TOL  100

@include list_of_atoms.inc

      &END

      &DEFINE_REGION

        TEMPERATURE  10000000

        LIST  4211

      &END

You need the TEMP_TOL though to keep the temperature of the subsection of 
atoms.
If I am not wrong, it is not possible to set a proper thermostat for one 
defined region alone.

Kind regards
Marcella

On Tuesday, November 8, 2016 at 12:53:45 PM UTC+1, Fernan Saiz wrote:
>
> Hello,
> I wonder if it could be possible to set two different temperatures for two 
> groups of atoms that are in contact by a flat interface in cp2k.
>
> Thanks,
> Fernan Saiz, Ph.D.
> Department of Chemistry
> Imperial College London
>
>
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