Molecular Dynamics and Monte Carlo Simulations
The numerical methods of molecular dynamics and Monte Carlo simulations are introduced and methods derived at a level that allows the reader to start own simulations. The calculation of microcanonical thermal properties are discussed for molecular dynamics simulations, and the results are illustrated with examples for the rubber molecule. The Monte Carlo part give a thorough introduction to the generation of random numbers from different distributions which provides the reader with tools for most situations encountered in practice. The chapter includes a presentation of the simulated annealing technique and gives a couple of examples.