NVT simulation in CP2K

[Vladimir Rybkin]

Dear Munmun,

conserved quantity in the NVT simulation is not V+T. It is defined by the 
equations of motion, in your case, the Nose-Hoover ones. For these kind of 
questions please refer to "Understanding molecular simulations" of Frenkel 
and Smit or any alternative book.

Yours,

Vladimir

понедельник, 9 октября 2017 г., 11:28:04 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. What is the Constant Quantity that is printed in the H2O-2-1.ener 
> file. Is it the total energy (kinetic + potential energy), if this is the 
> case how come it is almost constant in a NVT simulation. I have attached 
> the input file with this mail.  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
>
> On Thu, Oct 5, 2017 at 12:20 PM, Munmun Khatua <mun... at gmail.com 
> <javascript:>> wrote:
>
>> 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
>>
>>
>
>
> -- 
> Munmun Khatua
> IIT-Bombay
> India
>
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