Availabe ensemble and integrator combinations
  in Modar

  • Bellow is the all available combinations of integrator and ensemble with corresponding thermostat and pressure coupling algorithm. For NVT ensemble using Nose-Hoover thermostating it’s recommended to use velocity Verlet integrator since Leapfrog integration needs to solve constraint for every cycle of iteration.

    Integrator

    Ensemble

    Thermostat

    Pressure Coupling

    Velocity Verlet

    NVE

     

     

    NVT

    Berendsen

     

    Nose-Hoover

     

    Leapfrog

    NVE

     

     

    NVT

    Berendsen

     

    Langevin

     

    Nose-Hoover

     

    NPT

    Nose-Hoover

    Langevin Piston

     

 


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