NVT simulation in CP2K

[Vladimir Rybkin]

Dear Munmun,

this looks like you are interested in potential energy. Within the 
Born-Oppenheimer MD the total electronic energy serves as the potential 
energy in dynamics. So, use the potential energy.

Yours,

Vladimir



понедельник, 9 октября 2017 г., 12:51:10 UTC+2 пользователь Munmun Khatua 
написал:
>
> 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 <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. 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
>>
>
>
>
> -- 
> Munmun Khatua
> IIT-Bombay
> India
>
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