truman-xu / argonsim

Verlet's Argon simulation using numpy

A Simple MD Simulation Engine for Argon

This is a reimplementation of the Verlet paper Phys. Rev. 159, 98. https://doi.org/10.1103/PhysRev.159.98 The only difference is that this simulation model uses real units while Verlet used the reduced units.

argonsim's Issues

Init_velocity distribution

Hey,

Does your function:

 def _init_velocities(self, temp, size):
        """Initialize velocities for each atom from a Maxwell-Boltzmann 
        distribution"""
        kbT_over_m = 1.3806503*temp/(39.948e-3*6.0221415**(-1)) # m^2/s^2
        velo_std = (kbT_over_m)**0.5 # m/s
        init_velo = np.random.normal(0, velo_std, size)
        return init_velo

Provides the Maxwell distribution?