Introduction to Molecular Dynamics
4. Introduction to Molecular Dynamics#
In this set of exercises, you will be introduced to the basic concepts of Molecular Dynamics in the \(NVE\). In this exercise you will implement the propagation and periodic boundary conditions in a simple molecular dynamics program written in python.
🎯 Learning goals
Derive a time evolution integrator (e.g. Verlet)
Understand importance of periodic boundary conditions
Run a molecular dynamics simulation for a small molecule (\(CO_2\))
📖 Chapter in script
Chapter 4 - Molecular Dynamics Simulations
📚 Resources
Understanding Molecular Simulation, Frenkel & Smit, 2nd Edition - Chapter 3 & Chapter 5 (extra)
Computer Simulation of Liquids, Allen & Tildesley, 2nd Edition - Chapter 4