Molecular dynamics
Forces, integrators, and statistical observables.
Learning sequence
- From energy to trajectories — Derive Hamiltonian motion and separate model from numerical error.
- Derive velocity Verlet — Obtain a reversible update and derive the harmonic stability limit.
- Ensembles, pressure, and trustworthy averages — Count thermal degrees of freedom and derive the pair virial.
Read in sequence. Each lesson states its assumptions, derivation steps, and domain of validity.
