[Pw_forum] MD trajectories in NVE and NVT condition

[Narendranath Ghosh]

Thank you Huiqun Zhou for your suggestions.

Actually I am trying to get a 2 pico-second  trajectory  using *NVE *
condition.
But I could not find  which flags in QE allowed one to get trajectories in
*NVE *condition.

Please suggest a solution...

Best regards

*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*

*Malda-732102*

*India*



On Fri, Jul 22, 2016 at 3:12 PM, hqzhou <hqzhou at nju.edu.cn> wrote:

> You simply cannot get 2 pico second trajectory in 10 steps! Your timestep
> may at most be 1fs.
>
>  Huiqun Zhou
>
> ------------------ Original ------------------
> *From: * "Narendranath Ghosh"<ghosh.naren13 at gmail.com>;
> *Date: * Fri, Jul 22, 2016 02:17 AM
> *To: * "pw_forum"<pw_forum at pwscf.org>;
> *Subject: * [Pw_forum] MD trajectories in NVE and NVT condition
>
> Dear all
>               After successfully optimize a system (CNT+Fullerene) with
> 424 no of carbon atoms, I am trying to get a 2 pico-second
>  trajectory  using *Andersen thermostat*.
>
>           What actually indicate that my system is achieved in equilibrium
> with the desired temperature (T=300 K)
>
>           As my system is very large Could I allowed to get 2 picosecond
> trajectory in 10 steps with 200fs in each steps.In this circumstances what
> will be my input geometry  in the next steps.
>
>           Is this last geometry of the 1st run will be the input geometry
> of the 2nd run and so on. Or something else.
>
>           In QE which flags  allowed one to get trajectories in *NVE *
> condition.
>
>
>
>            Please suggest a solution...
>
>
> *Narendra Nath Ghosh*
>
> *Research Associate*
>
> *University of Gour Banga*
>
> *Malda-732102*
>
> *India*
>
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