A guide to statistical physics issues in molecular simulations

Abstract

The aim of this short chapter is to remind the reader of some of the statistical physics ideas that underlie the use of simulation methods, starting from classical Monte Carlo (MC) and Molecular Dynamics (MD) and extrapolating to more advanced simulation methods that permit an exploration of more sophisticated issues, such as long time scales or spectroscopic response. The objective is not an exhaustive description of the relevant issues, but rather to provide a guide to the relevant litterature-which has now to a large extent appeared in the form of textbooks.