MCCCS Towhee: a tool for Monte Carlo molecular simulation

被引：247

作者：

Martin, Marcus G.

机构：

[1] not available, Edgewood, NM 87015

来源：

MOLECULAR SIMULATION | 2013年 / 39卷 / 14-15期

关键词：

chemical potential; Monte Carlo; molecular simulation; open source software; VAPOR-LIQUID-EQUILIBRIA; DIOXIDE EXPANDED SOLVENTS; MIXTURES INVOLVING XENON; UNITED-ATOM DESCRIPTION; FORCE-FIELD; PHASE-EQUILIBRIA; GIBBS ENSEMBLE; THERMODYNAMIC PROPERTIES; TRANSFERABLE POTENTIALS; STRUCTURAL-PROPERTIES;

D O I：

10.1080/08927022.2013.828208

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

收藏

页码：1184 / 1194

页数：11

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