期刊
MOLECULAR SIMULATION
卷 40, 期 1-3, 页码 101-105出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2013.842994
关键词
force field development; TraPPE; phase equilibrium; molecular mechanics
资金
- National Science Foundation [CTS-9813601, CBET-0138393, CBET-0553911, CBET-0756641, CBET-1159837, RUI-1159731]
- Wheaton College Alumni Association
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1229354] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1159731] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1159837] Funding Source: National Science Foundation
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/).
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