2.1. Introduction

To be able to perform any particle based simulation, we need a molecular model of what all compontents in the system look like and how each component interact with each other. The particles could be representing atoms, or a group of atoms, or nanoparticles, or colloids, or many other representations of the system of interest.

Once a model is established, and interactions are defined, we can then think about what to measure (many quantities are discussed in the chapter on statistical mechanics and thermodynamics), and how to measure with molecular dynamics or Monte Carlo simulations.