期刊
MOLECULAR SIMULATION
卷 39, 期 14-15, 页码 1184-1194出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2013.828208
关键词
chemical potential; Monte Carlo; molecular simulation; open source software
资金
- Office of Industrial Technologies, Energy Efficiency and Renewable Energy, Department of Energy
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.
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