[Pw_forum] MD trajectories in NVE and NVT condition
ghosh.naren13 at gmail.com
Fri Jul 22 13:12:28 CEST 2016
Thank you Huiqun Zhou for your suggestions.
Actually I am trying to get a 2 pico-second trajectory using *NVE *
But I could not find which flags in QE allowed one to get trajectories in
Please suggest a solution...
*Narendra Nath Ghosh*
*University of Gour Banga*
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 *
> Please suggest a solution...
> *Narendra Nath Ghosh*
> *Research Associate*
> *University of Gour Banga*
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