Organisers

• Berend Smit (Department of Chemical Engineering and Department of Chemistry University of California, Berkeley)
• Daan Frenkel (FOM Institute Amsterdam)
• Thijs J.H. Vlugt (Delft University of Technology, Process & Energy Laboratory)
• Manuel Athènes (SRMP, CEA/Saclay )

Supports

 CECAM

 Marie Curie - MolSimu

Description

This course is aimed to give an introduction in the basic molecular simulation techniques: molecular dynamics and Monte Carlo. The idea is to give an understanding of principles underlying these techniques and to use this understanding to optimize a simulation code.

The more advanced topics include molecular simulations in the various ensembles (NVE, NVT, NPT, grand canonical, etc), free energy computations, phase equilibria, rare events, configurational-bias Monte Carlo.

The morning sessions are lectures introducing the methods and in the afternoons there are computer exercises in which these methods are applied.