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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