NVT simulation in CP2K

[Munmun Khatua]

Hi
In response to your reply, where do I get the total energy of the system at
each step of the nvt simulation.
As I want to take those structures whose energies lie in the minimas of the
energy vs time curve.

Munmun

On Mon, Oct 9, 2017 at 2:57 PM, Munmun Khatua <munm... at gmail.com> wrote:

> 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 <munm... at gmail.com>
> 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
>



-- 
Munmun Khatua
IIT-Bombay
India
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