Open-source molecular modeling software in chemical engineering

被引：6
|
作者：
Cummings, Peter T. [1 ,2 ]
Gilmer, Justin B. [1 ,2 ]
机构：
[1] Vanderbilt Univ, Dept Chem Engn, Nashville, TN 37235 USA
[2] Vanderbilt Univ, Multiscale Modeling & Simulat Ctr, Nashville, TN 37235 USA
来源：
CURRENT OPINION IN CHEMICAL ENGINEERING | 2019年 / 23卷
基金：
美国国家科学基金会;
关键词：
MONTE-CARLO; PHASE COEXISTENCE; DYNAMICS; SIMULATION; FRAMEWORK; PACKAGE;
D O I：
10.1016/j.coche.2019.03.008
中图分类号：
Q81 [生物工程学（生物技术）]; Q93 [微生物学];
学科分类号：
071005 ; 0836 ; 090102 ; 100705 ;
摘要：
The molecular modeling community within chemical engineering has been rapidly growing for several decades. This was recognized formally by the American Institute of Chemical Engineers in 2000 with the establishment of a new programming group, the Computational and Molecular Science and Engineering Forum (CoMSeF). Many researchers in this community have embraced the principles of open source software, and have made significant contributions to the portfolio of open-source software available for use by the entire scientific and engineering community. In this article, we briefly review the concepts of molecular modeling and open-source software, and provide an overview of some of these contributions from the chemical engineering community. Additional information is provided in an extensive supplementary information (SI) addendum.
引用
收藏
页码：99 / 105
页数：7
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