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Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework
  • +14
  • Peter Cummings,
  • Clare McCabe,
  • Christopher Iacovella,
  • Akos Ledeczi,
  • Eric Jankowski,
  • Arthi Jayaraman,
  • Jeremy Palmer,
  • Edward Maginn,
  • Sharon Glotzer,
  • Joshua Anderson,
  • Ilja Siepmann,
  • Jeffrey Potoff,
  • Raymond Matsumoto,
  • Justin Gilmer,
  • Ryan DeFever,
  • Ramanish Singh,
  • Brad Crawford
Peter Cummings
Vanderbilt University

Corresponding Author:[email protected]

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Clare McCabe
Vanderbilt University
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Christopher Iacovella
Vanderbilt University
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Akos Ledeczi
Vanderbilt University
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Eric Jankowski
Boise State University
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Arthi Jayaraman
University of Delaware
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Jeremy Palmer
University of Houston
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Edward Maginn
University of Notre Dame
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Sharon Glotzer
University of Michigan
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Joshua Anderson
University of Michigan
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Ilja Siepmann
University of Minnesota
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Jeffrey Potoff
Wayne State University
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Raymond Matsumoto
Vanderbilt University
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Justin Gilmer
Vanderbilt University
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Ryan DeFever
University of Notre Dame
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Ramanish Singh
University of Minnesota
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Brad Crawford
Wayne State University
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Abstract

Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share simulation codes and other key software components required to perform a molecular simulation under open-source licenses and distribution on public repositories such as GitHub. Here we provide an overview of open-source molecular modeling software in Chemical Engineering, with focus on the Molecular Simulation Design Framework (MoSDeF). MoSDeF is an open-source Python software stack that enables facile use of multiple open-source molecular simulation engines, while at the same time ensuring maximum reproducibility.
27 Nov 2020Submitted to AIChE Journal
30 Nov 2020Submission Checks Completed
30 Nov 2020Assigned to Editor
19 Jan 2021Editorial Decision: Revise Minor
19 Jan 20211st Revision Received
19 Jan 2021Submission Checks Completed
19 Jan 2021Assigned to Editor
19 Jan 2021Editorial Decision: Accept