JeLLyFysh-Version1.0 - a Python application for all-atom event-chain Monte Carlo

Published: 06-02-2020| Version 1 | DOI: 10.17632/srrjt9493d.1
Philipp Höllmer,
Liang Qin,
Michael F. Faulkner,
A.C. Maggs,
Werner Krauth


We present JeLLyFysh-Version1.0, an open-source Python application for event-chain Monte Carlo (ECMC), an event-driven irreversible Markov-chain Monte Carlo algorithm for classical N-body simulations in statistical mechanics, biophysics and electrochemistry. The application’s architecture mirrors the mathematical formulation of ECMC. Local potentials, long-ranged Coulomb interactions and multi-body bending potentials are covered, as well as bounding potentials and cell systems including the cell-veto algorithm. Configuration files illustrate a number of specific implementations for interacting atoms, dipoles, and water molecules.