Hoellmer Qin Faulkner Maggs Krauth 2019

From Werner KRAUTH

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Paper

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.

This paper is to appear in Computer Physics Communications

Electronic version (from arXiv)

GitHub site of the JeLLyFysh organization, from which the open-source application can be forked (that is, downloaded)

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