Hoellmer Qin Faulkner Maggs Krauth 2019

From Werner KRAUTH

(Difference between revisions)
Jump to: navigation, search
Revision as of 23:10, 1 June 2020
Werner (Talk | contribs)
(Paper)
← Previous diff
Revision as of 21:05, 8 June 2020
Werner (Talk | contribs)
(Paper)
Next diff →
Line 11: Line 11:
[http://arxiv.org/pdf/1907.12502 Electronic version (from arXiv)] [http://arxiv.org/pdf/1907.12502 Electronic version (from arXiv)]
-[https://github.com/jellyfysh/JeLLyFysh https://github.com/jellyfysh GitHub repertory], from which the project may be [https://en.wikipedia.org/wiki/Fork_(software_development) forked].+[https://github.com/jellyfysh/JeLLyFysh https://github.com/jellyfysh GitHub repertory], from which the project may be [https://en.wikipedia.org/wiki/Fork_(software_development) forked] or simply cloned.

Revision as of 21:05, 8 June 2020

P. Hoellmer, L. Qin, M. F. Faulkner, A. C. Maggs, W. Krauth JeLLyFysh-Version1.0 -- a Python application for all-atom event-chain Monte Carlo (2020)

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.

Computer Physics Communications 253 107168 (2020) (open-source paper).

Electronic version (from arXiv)

https://github.com/jellyfysh GitHub repertory, from which the project may be forked or simply cloned.

Personal tools