temperature in two groups of atoms
marci... at gmail.com
Sat Nov 12 12:02:26 CET 2016
you can try by defining thermal regions in the MD section, like
You need the TEMP_TOL though to keep the temperature of the subsection of
If I am not wrong, it is not possible to set a proper thermostat for one
defined region alone.
On Tuesday, November 8, 2016 at 12:53:45 PM UTC+1, Fernan Saiz wrote:
> 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.
> Fernan Saiz, Ph.D.
> Department of Chemistry
> Imperial College London
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