temperature in two groups of atoms

[Fernan Saiz]

Hi Marcella,
Many thanks for your suggestion (with a very long delay).

Best regards,
 - Fernan

On Saturday, November 12, 2016 at 12:02:26 PM UTC+1, Marcella Iannuzzi 
wrote:
>
> 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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