An online parameter and property database for the TraPPE force field

被引：127

作者：

Eggimann, Becky L. ^{[1
]}

Sunnarborg, Amara J. ^{[1
]}

Stern, Hudson D. ^{[1
]}

Bliss, Andrew P. ^{[1
]}

Siepmann, J. Ilja ^{[2
,3
,4
]}

机构：

[1] Wheaton Coll, Dept Chem, Wheaton, IL 60187 USA

[2] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

[4] Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA

来源：

MOLECULAR SIMULATION | 2014年 / 40卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

force field development; TraPPE; phase equilibrium; molecular mechanics; UNITED-ATOM DESCRIPTION; EXPLICIT-HYDROGEN DESCRIPTION; MONTE-CARLO SIMULATIONS; VAPOR-LIQUID-EQUILIBRIA; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; ALKANES; WATER; MOLECULES; MIXTURES;

D O I：

10.1080/08927022.2013.842994

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 transferable potentials for phase equilibria (TraPPE) force field aims to be accurate, computationally efficient and applicable to a wide range of chemical compounds, state points and thermophysical properties. When new users wish to implement TraPPE models into their chosen simulation program, they face several obstacles: the TraPPE models are dispersed over many separate publications and misinterpretations of the primary literature are possible; the TraPPE force field makes specific choices for standard conventions that may require non-trivial code modifications for some simulation software. Therefore, the TraPPE developers report here a resource website and online searchable parameter and property database designed to provide new and experienced users with tools for successful implementation and validation (http://www.chem.umn.edu/groups/siepmann/trappe/).

引用

页码：101 / 105

页数：5

共 45 条

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