[CP2K-user] Vibrational temperature of an atom during MD simulation

[Vladimir Rybkin]

Dear Amin,

I am not sure whether I understood the question correctly. You may want to 
try to modify the thermostat region:
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/THERMOSTAT.html

Yours,

Vladimir


среда, 6 марта 2019 г., 18:53:35 UTC+1 пользователь Amin написал:
>
> Dear all,
>
> I was wondering how I can achieve vibrational temperature of an atom (or a 
> couple of atoms) in a molecule during a MD simulation. Is that possible by 
> using CP2K?
>
> Thanks in advance.
>
>
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