Classical Molecular Dynamics Simulations

This lecture introduces classical force fields and molecular dynamics simulations, focusing on the propagation of atomic positions in time. It covers the ToyMD program, running molecular dynamics of CO2 gas, and the classical approximation to describe supramolecular properties. Topics include intramolecular and intermolecular interactions, the atomic force field, and sampling specific ensembles. The lecture also discusses the Lennard-Jones potential, force field parameterization, and the pair radial distribution function. Practical exercises involve running MD simulations in the NVT ensemble, investigating force fields, and visualizing radial distribution functions.