NVT simulation in CP2K

[Munmun Khatua]

Hi
Can I get the total energy of the system by adding the potential and
kinetic energy at each time step instead of only taking the potential
energy because the change in kinetic energy at each step is clearly visible
and it may contribute to the total energy.

Munmun

On Mon, Oct 9, 2017 at 5:28 PM, Munmun Khatua <munm... at gmail.com> wrote:

> Dear Vladimir
>
> Thanks a lot for the reply.
>
> Munmun
>
> On Mon, Oct 9, 2017 at 4:20 PM, Munmun Khatua <munm... at gmail.com> wrote:
>
>> 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
>>
>
>
>
> --
> Munmun Khatua
> IIT-Bombay
> India
>



-- 
Munmun Khatua
IIT-Bombay
India
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