Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF).

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Bibliographic Details
Title: Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF).
Authors: Craven NC; Interdisciplinary Materials Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States., Singh R; Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455-0132, United States.; Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Quach CD; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States., Gilmer JB; Interdisciplinary Materials Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States., Crawford B; Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States.; Atomfold, Smithfield, Pennsylvania 15478, United States., Marin-Rimoldi E; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States., Smith R; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States., DeFever R; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States., Dyukov MS; Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States., Fothergill JW; Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83725, United States., Jones C; Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83725, United States., Moore TC; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States., Butler BL; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States., Anderson JA; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States., Iacovella CR; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States., Jankowski E; Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83725, United States., Maginn EJ; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States., Potoff JJ; Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States., Glotzer SC; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States.; Biointerfaces Institute, University of Michigan, Ann Arbor, Michigan 48109-2800, United States., Cummings PT; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States.; School of Engineering and Physical Sciences, Heriot-Watt University, Scotland EH14 4AS, United Kingdom., McCabe C; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States.; School of Engineering and Physical Sciences, Heriot-Watt University, Scotland EH14 4AS, United Kingdom., Siepmann JI; Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455-0132, United States.; Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Source: Journal of chemical and engineering data [J Chem Eng Data] 2025 May 27; Vol. 70 (6), pp. 2178-2199. Date of Electronic Publication: 2025 May 27 (Print Publication: 2025).
Publication Type: Journal Article; Review
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 17840090R Publication Model: eCollection Cited Medium: Print ISSN: 0021-9568 (Print) Linking ISSN: 00219568 NLM ISO Abbreviation: J Chem Eng Data Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:0021-9568
DOI:10.1021/acs.jced.5c00010