NVT simulation in CP2K

[Munmun Khatua]

Dear Vladimir

Thanks a lot for the reply.

Munmun

On Thursday, October 5, 2017 at 2:56:02 PM UTC+5:30, Vladimir Rybkin wrote:
>
> 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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