parameters.nml

&PARAMS
! Particle related variables
  lj_epsilon = 1.77,   ! [kJ/mol]
  lj_sigma = 4.10,     ! [Ang]
  mass = 131.29,       ! [g/mol]

  ! Simulation related variables
  n_steps = 50000               ! Number of simulation steps
  timestep = 0.025,             ! Timestep [ps]
  n_particles = 64,             ! Number of particles
  density = 0.1,                ! Density [g/mL]
  cell_type = "sc",             ! Initial positions cell (sc,bcc,fcc)
  init_velocities = "bimodal",  ! Initial velocities (zero, bimodal)
                                ! The number of particles must follow the formula n_particles = f*M^3
                                ! where f is the number of atoms in the selected cell and M an integer.
                                ! f(sc)=1, f(bcc)=2, f(fcc)=4
  cutoff = 0.45,                ! Cut-off for the energy and force potential truncation (in fraction of box length, max 0.47)
  vlcutoff = 0.5,               ! Cut-off to construct the verlet list buffer zone

  ! I/O variables
  sim_name = "simulation",      ! Simulation name
  write_stats = 10,             ! Steps between each stats writing
  write_frame = 100,            ! Steps between each trajectory writing
  write_file = 100,             

  ! Thermostat variables
  andersen_nu = 0.7,            ! Thermostat probability
  temperature = 300,            ! Temperature [K]

  ! Analysis dependent variables
  gdr_num_bins = 100,           ! Number of bins for RDF calculation
  n_sweeps = 100,	        ! Number of sweeps to compute for the MSD

/