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

## TL;DR

JeLLyFysh-Version1.0 is an open-source Python tool implementing event-chain Monte Carlo for simulating complex N-body systems in physics and chemistry, closely aligned with the mathematical ECMC framework.

## Contribution

It introduces a flexible, architecture-mirroring Python application that supports diverse potentials and interactions for N-body simulations using ECMC.

## Key findings

- Supports local, long-range, and multi-body potentials.
- Includes implementations for atoms, dipoles, and water molecules.
- Utilizes cell-veto algorithm for efficient simulations.

## Abstract

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 closely 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.