[Pw_forum] MD trajectories in NVE and NVT condition

Narendranath Ghosh ghosh.naren13 at gmail.com
Thu Jul 21 19:47:12 CEST 2016

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

          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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