Volume III — Molecular Dynamics#
Where Volume II found the static minima of the energy landscape, this volume sets the atoms in motion. Newton’s equations, integrated in time, turn a potential into a trajectory: thermal vibration, melting, diffusion, and the statistical averages that become thermodynamics. We build a velocity-Verlet integrator, control temperature with a thermostat, and read structure off the radial distribution function.
Source lectures
This volume develops Lecture 9 of Molecular and Materials Modelling
(FS 2023) — molecular dynamics of Lennard-Jones clusters: ensembles, time
integration, and the radial distribution function — and Lecture 12,
replica exchange and the melting of a cluster. Each notebook repeats its specific lecture provenance in its
overview; the full lecture map is in manifest.yml.