NVT simulation in CP2K

Munmun Khatua munm... at gmail.com
Mon Oct 9 11:58:14 UTC 2017


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171009/bbbfba34/attachment.htm>


More information about the CP2K-user mailing list