MCCCS Towhee: a tool for Monte Carlo molecular simulation

Abstract

The history of the Monte Carlo for complex chemical systems Towhee open source Monte Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion method for computing the chemical potential is formally correct even when combined with the most general version of arbitrary trial distribution configurational-bias Monte Carlo. A simulation strategy for computing single component vapour–liquid phase coexistence curves is presented as a guide for inexperienced practitioners of Monte Carlo simulations. A review of papers that cite the Towhee code is presented. The paper concludes with a discussion about releasing and sustaining a simulation package that uses an open source software license.

Keywords::

• chemical potential
• Monte Carlo
• molecular simulation
• open source software

Acknowledgements

Thanks to everyone who have contributed to MCCCS Towhee, but especially to J. Ilja Siepmann for allowing me to base this project upon his MCCCS software. I am also indebted to John P. Lambert who first introduced me to Monte Carlo methods in a numerical analysis course that provided a very solid foundation for my ensuing algorithm development endeavours. The MCCCS Towhee project was originally funded by the ‘Molecular Simulation Tools for the Chemical Industry’ grant from the Office of Industrial Technologies, Energy Efficiency and Renewable Energy, Department of Energy.