JeLLyFysh-Version1.0 — a Python application for all-atom event-chain Monte Carlo
Copyright policy )JeLLyFysh-Version1.0 — a Python application for all-atom event-chain Monte Carlo
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.
47 pages, 17 figures
- University of Bristol
- University of Bonn Germany
- Institut de Chimie France
- Max Planck Society Germany
- University of Bristol United Kingdom
event-chain algorithm, Event-chain algorithm, Statistical Mechanics (cond-mat.stat-mech), N-body simulation, Atomic and molecular structure, FOS: Physical sciences, Monte Carlo methods, Computational Physics (physics.comp-ph), 530, [PHYS] Physics [physics], Monte Carlo methods applied to problems in statistical mechanics, Python application, irreversible Markov chain, Monte Carlo algorithm, Software, source code, etc. for problems pertaining to statistical mechanics, long-range potentials, Long-range potentials, Physics - Computational Physics, Irreversible Markov chain, Condensed Matter - Statistical Mechanics
event-chain algorithm, Event-chain algorithm, Statistical Mechanics (cond-mat.stat-mech), N-body simulation, Atomic and molecular structure, FOS: Physical sciences, Monte Carlo methods, Computational Physics (physics.comp-ph), 530, [PHYS] Physics [physics], Monte Carlo methods applied to problems in statistical mechanics, Python application, irreversible Markov chain, Monte Carlo algorithm, Software, source code, etc. for problems pertaining to statistical mechanics, long-range potentials, Long-range potentials, Physics - Computational Physics, Irreversible Markov chain, Condensed Matter - Statistical Mechanics
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