NOTES

Working notes.

Explanations, derivations, and computational side quests from chemistry. Mostly written so that future me has fewer excuses.

2026.08.23 · Computational Chemistry

Molecular Dynamics II — Cutoffs, Periodic Electrostatics, and Ewald Summation

Why short-range cutoffs work for Lennard-Jones interactions but fail for Coulomb electrostatics, and how Ewald summation resolves long-range interactions under periodic boundary conditions.

2026.08.23 · Computational Chemistry

Molecular Dynamics I — From Newton's Equations to Ensembles

A practical introduction to molecular dynamics: equations of motion, Velocity Verlet, periodic boundaries, thermodynamic observables, RDF/VACF, force fields, constraints, thermostats, and barostats.