This is the repository of Step-by-Step molecular simulation with Python. The main website can be accessed from this page, and the Python codes are provided in a dedicated repository.
By following Step-by-Step Molecular Simulations with Python, 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.
Simon Gravelle from LiPhy, UGA, CNRS, France
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.
All the inputs, scripts, and data files are released under the GNU general public license v3.0.