NVT simulation in CP2K

[Vladimir Rybkin]

Dear Munmun Khatua,

the temperature is subject to a necessary fluctuation. What should become 
constant is the long-term average, then the equilibrium has been achieved.

Yours,

Vladimir

четверг, 5 октября 2017 г., 8:51:19 UTC+2 пользователь Munmun Khatua 
написал:
>
> Hi
> I am trying to do a NVT simulation in cp2k with one H2O molecule at 300K 
> with Nose thermostat. The problem that I am facing while doing this 
> simulation is that temperature is not kept constant throughout the 
> simulation (printed in the H2O-2-1.ener file). I have taken the input file 
> as it is from cp2k/tests/QS directory of the cp2k source.
>
> I would be grateful if you suggest how I can solve this problem
>
> -- 
> Munmun Khatua
>
>
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