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

Amin amin.jaf... at gmail.com
Thu Mar 7 14:00:09 UTC 2019

Dear Vladimir,

Thank you for the reply. Actually I'm using a GLE thermostat to pump energy 
into one specific mode while having the other modes at base temperature. In 
order to make sure that the energy is correctly pumped to that mode, I need 
to monitor the vibrational temperature of the atoms that are coupled to the 
mode that I want to excite. Someone told me that might be possible using 
TAMKIN, but considering that I'm quite new in this field I have no clue how 
to do that. 
The only thing that I want to do is to achieve vibrational temperature of 
each atom during a MD run.

Kind regards,


On Thursday, March 7, 2019 at 12:12:41 PM UTC+1, Vladimir Rybkin wrote:
> 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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