Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF).
Saved in:
| 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 |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 40528899 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF). – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Craven+NC%22">Craven NC</searchLink>; Interdisciplinary Materials Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States.<br /><searchLink fieldCode="AU" term="%22Singh+R%22">Singh R</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Quach+CD%22">Quach CD</searchLink>; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States.<br /><searchLink fieldCode="AU" term="%22Gilmer+JB%22">Gilmer JB</searchLink>; Interdisciplinary Materials Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States.<br /><searchLink fieldCode="AU" term="%22Crawford+B%22">Crawford B</searchLink>; Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States.; Atomfold, Smithfield, Pennsylvania 15478, United States.<br /><searchLink fieldCode="AU" term="%22Marin-Rimoldi+E%22">Marin-Rimoldi E</searchLink>; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.<br /><searchLink fieldCode="AU" term="%22Smith+R%22">Smith R</searchLink>; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.<br /><searchLink fieldCode="AU" term="%22DeFever+R%22">DeFever R</searchLink>; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.<br /><searchLink fieldCode="AU" term="%22Dyukov+MS%22">Dyukov MS</searchLink>; Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States.<br /><searchLink fieldCode="AU" term="%22Fothergill+JW%22">Fothergill JW</searchLink>; Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83725, United States.<br /><searchLink fieldCode="AU" term="%22Jones+C%22">Jones C</searchLink>; Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83725, United States.<br /><searchLink fieldCode="AU" term="%22Moore+TC%22">Moore TC</searchLink>; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States.<br /><searchLink fieldCode="AU" term="%22Butler+BL%22">Butler BL</searchLink>; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States.<br /><searchLink fieldCode="AU" term="%22Anderson+JA%22">Anderson JA</searchLink>; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2800, United States.<br /><searchLink fieldCode="AU" term="%22Iacovella+CR%22">Iacovella CR</searchLink>; Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States.<br /><searchLink fieldCode="AU" term="%22Jankowski+E%22">Jankowski E</searchLink>; Micron School of Materials Science and Engineering, Boise State University, Boise, Idaho 83725, United States.<br /><searchLink fieldCode="AU" term="%22Maginn+EJ%22">Maginn EJ</searchLink>; Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.<br /><searchLink fieldCode="AU" term="%22Potoff+JJ%22">Potoff JJ</searchLink>; Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States.<br /><searchLink fieldCode="AU" term="%22Glotzer+SC%22">Glotzer SC</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Cummings+PT%22">Cummings PT</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22McCabe+C%22">McCabe C</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Siepmann+JI%22">Siepmann JI</searchLink>; 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. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%2217840090R%22">Journal of chemical and engineering data</searchLink> [J Chem Eng Data] 2025 May 27; Vol. 70 (6), pp. 2178-2199. <i>Date of Electronic Publication: </i>2025 May 27 (<i>Print Publication: </i>2025). – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article; Review – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>17840090R <i>Publication Model: </i>eCollection <i>Cited Medium: </i>Print <i>ISSN: </i>0021-9568 (Print) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2200219568%22">00219568 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Eng Data <i>Subsets: </i>PubMed not MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=40528899 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jced.5c00010 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 2178 Titles: – TitleFull: Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF). Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Craven NC – PersonEntity: Name: NameFull: Singh R – PersonEntity: Name: NameFull: Quach CD – PersonEntity: Name: NameFull: Gilmer JB – PersonEntity: Name: NameFull: Crawford B – PersonEntity: Name: NameFull: Marin-Rimoldi E – PersonEntity: Name: NameFull: Smith R – PersonEntity: Name: NameFull: DeFever R – PersonEntity: Name: NameFull: Dyukov MS – PersonEntity: Name: NameFull: Fothergill JW – PersonEntity: Name: NameFull: Jones C – PersonEntity: Name: NameFull: Moore TC – PersonEntity: Name: NameFull: Butler BL – PersonEntity: Name: NameFull: Anderson JA – PersonEntity: Name: NameFull: Iacovella CR – PersonEntity: Name: NameFull: Jankowski E – PersonEntity: Name: NameFull: Maginn EJ – PersonEntity: Name: NameFull: Potoff JJ – PersonEntity: Name: NameFull: Glotzer SC – PersonEntity: Name: NameFull: Cummings PT – PersonEntity: Name: NameFull: McCabe C – PersonEntity: Name: NameFull: Siepmann JI IsPartOfRelationships: – BibEntity: Dates: – D: 27 M: 05 Text: 2025 May 27 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 0021-9568 Numbering: – Type: volume Value: 70 – Type: issue Value: 6 Titles: – TitleFull: Journal of chemical and engineering data Type: main |
| ResultId | 1 |
