MCCCS Towhee: a tool for Monte Carlo molecular simulation (original) (raw)

Molecular Simulation, 2013

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.

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