Organisers

• Paul A. Madden (University of Edinburgh )
• Tristan Albaret (LPMCN Université Claude Bernard Lyon 1)
• Jean-Louis Barrat (University of Lyon)

Supports

 CECAM

 Marie Curie - MolSimu

Description

This first tutorial was of particular importance since it had to teach to the students the mandatory basis elements of modeling needed to afford the more advanced methods seen in the following tutorials. The program of the lectures started with the mechanical description of atomic motion through classical potentials. Then more practical aspects to obtain a realistic atomic simulation (Verlet algorithms, setting initial conditions, thermal equilibration) were discussed with the students and tested by themselves during the practical sessions.

In a second part of the tutorial Prof. P. Madden presented thermodynamic averages techniques to extract from the simulation measurable physical quantities such as pressure, heat capacity, and diffusion coefficient and structure factors. In the last part more technical topics like calculation in other ensembles (e.g. Nose-Hoover Thermostat), and constraint dynamics were also presented.

During this tutorial the students had the chance to improve their skills in both statistical physics and scientific programming. Special attention was given to practical aspects and implementation of the algorithm by the students. To facilitate the start up of the tutorial quick lectures on UNIX and FORTRAN were given at the very beginning of the tutorial by T. Albaret. At the end of the tutorial some of the students were developing their own routines in the classical molecular dynamics code. We also have to mention that a part of this work done by the students contributed to a publication in a scientific review with reading committee. Since it also had a positive appreciation from the students we think this tutorial represented a successful 'hands on' introduction to molecular dynamics.