Overview: Computer simulations


In this chapter you will learn about how to calculate ensemble averages using molecular dynamics and Monte Carlo sampling.

Aims

  • You should be able to write a molecular dynamics code to perform simulations of clusters of Lennard Jones particles.
  • You should know at least two methods for caluclating the heat capacity from a molecular dynamics simulation.

Contact Details

School of Mathematics and Physics,
Queen's University Belfast,
Belfast,
BT7 1NN

Email: g.tribello@qub.ac.uk
Website: mywebsite