Michele Ceriotti

Molecular dynamics is a precious tool that can help us to interpret experimental results and to predict the properties of new compounds. From simulations one can access dynamical information on the behaviors of chemical, biological and condensed phase system at the atomic scale as well as atomic configurations that are consistent with the experimental conditions. From these configurations one can compute thermal averages of macroscopic quantities and thereby compare the results from simulations with those from experiments. To do this properly one must modify Hamilton’s equations and incorporate an interaction with a heat reservoir so that the canonical ensemble, which corresponds to the experimental constant temperature conditions, is sampled.