[Pw_forum] trajectory using Andersen thermostat

Narendranath Ghosh ghosh.naren13 at gmail.com
Thu Jul 7 20:54:37 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 the temperature is almost near
300 K in every steps.

          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.

           Please suggest a solution...

*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*


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