MCCCS Towhee: a tool for Monte Carlo molecular simulation

MG Martin, MOLECULAR SIMULATION, 39, 1184-1194 (2013).

DOI: 10.1080/08927022.2013.828208

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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