JeLLyFysh-Version1.0 - a Python application for all-atom event-chain Monte Carlo
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Höllmer, Philipp, Qin, Liang, Faulkner, Michael F., Maggs, A.C., Krauth, Werner |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2020
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/srrjt9493d |
Daftar Isi:
- 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.