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class, T, dt, gas_element, seed)

\mu VT ensemble

Molecular dynamics of grand canonical ensemble


mu : double

Chemical potential

T : double

Temperature of the ensemble

dt : double

Time step for simulation

gas_element : string

Gas element

seed : int

Random seed for Grand Canonical Monte Carlo


  • Thermostat Details
    Nose-Hoover chain


L (int) length of particle NHC
T (double) temperature
dt (double) dt
export ( export object
gas_element (int) gas element
nattempts (int) number of gcmc trials
nevery (int) gcmc period
niters (int) number of iterations in NHC for particles
ntally (int) thermodynamic tallying period
seed (int) random seed
t_relax (double) NHC relaxation parameter for particles


run(atoms,nsteps) Execute molecular dynamics