Focus on Learn Molecular Simulation with Python

Learn Molecular Simulations with Python is designed as a step-by-step guide to developing simple Python code that includes the basic functionalities of molecular dynamics and Monte Carlo simulations. The main goal is to help users understand the fundamentals of molecular simulation algorithms. The scripts will also be used for small scientific projects. In particular, some of the earliest results obtained from molecular simulations, including the pioneering works by Metropolis, Rosenbluth, Wood, and Parker in the 1950s, will be re-explored.

If you want to take part in the project, reach out to me on GitHub. I am looking for contributors (co-writers, testers).

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101065060.