Open-source molecular modeling software in chemical engineering

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.

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