Step-by-Step Molecular Simulations with Python¶

Goals¶

The fluid made of argon atoms and simulated using monte carlo and python

By following Step-by-Step Molecular Simulations with Python (MoleSimPy), you will write a simple Python code containing the most basic functionalities of molecular dynamics and Monte Carlo simulations. The main goal is to help users understand the basics of molecular simulation algorithms.

In a second part of the project, the scripts will be used for small scientific projects. In particular, some of the earliest results obtained by molecular simulations, including the pioneering works by Metropolis, Rosenbluth, Wood, and Parker in the 50s, will be re-explored. For instance, the movie on the right shows the Monte Carlo simulation of a Lennard-Jones fluid made by Wood and Parker [1], see A Monte Carlo Study of Argon.

Prerequisites¶

This course is designed for complete beginners in molecular simulations, as well as for those familiar with black-box software like LAMMPS and GROMACS. Although some prior knowledge of coding and statistical physics would be useful, MoleSimPy can be followed by anyone with a computer.