Lennard-Jones fluid#
Simulations of the Lennard-Jones fluid: Rahman’s liquid argon, the Maxwell-Boltzmann speed distribution, hard-sphere-like packing order, the Weeks-Chandler-Andersen repulsive reference fluid, Verlet’s integrator and neighbor list, and self-diffusion from the Einstein mean-squared displacement and the Green-Kubo velocity autocorrelation.
Rahman’s liquid argon: g(r) of a Lennard-Jones liquid in real units
Cross-checking an MD trajectory against the Maxwell-Boltzmann distribution
Alder and Wainwright’s hard spheres: packing-driven order with no attraction
Weeks-Chandler-Andersen: repulsive forces set the structure of a dense liquid
Verlet’s integrator: bounded energy error instead of drift
Verlet’s neighbor list: a skin that lets one pair list serve many steps
Einstein’s diffusion law: mean-squared displacement grows linearly in time
Green-Kubo: the diffusion coefficient as the integral of the velocity autocorrelation