An online parameter and property database for the TraPPE force field
An online parameter and property database for the TraPPE force field
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DOI：
10.1080/08927022.2013.842994
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发表时间：
2014-01-02
影响因子：
2.1
通讯作者：
Siepmann, J. Ilja
中科院分区：
文献类型：
--
作者：
Eggimann, Becky L.;Sunnarborg, Amara J.;Siepmann, J. Ilja
相平衡可转移势(Trappe)力场的目标是精确、计算效率高，适用于广泛的化合物、状态点和热物理性质。当新用户希望将Trappe模型实施到他们选择的模拟程序中时，他们面临着几个障碍：Trappe模型分散在许多单独的出版物上，可能会误解主要文献；Trappe力场为标准约定做出了具体选择，这可能需要对一些模拟软件进行大量代码修改。因此，Trappe开发人员在此报告了一个资源网站和在线可搜索参数和属性数据库，旨在为新手和有经验的用户提供成功实施和验证(http://www.chem.umn.edu/groups/siepmann/trappe/).的工具
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/).