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Promoting transparency and reproducibility in enhanced molecular simulations
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Sosso, Gabriele C. and Quigley, David (2019) Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16 (8). pp. 670-673. doi:10.1038/s41592-019-0506-8
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Official URL: http://dx.doi.org/10.1038/s41592-019-0506-8
Abstract
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.
Item Type: | Journal Item | ||||||
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Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Simulation methods, Molecular dynamics -- Computer simulation, Conformational analysis, Open source software | ||||||
Journal or Publication Title: | Nature Methods | ||||||
Publisher: | Nature Publishing Group | ||||||
ISSN: | 1548-7091 | ||||||
Official Date: | 30 July 2019 | ||||||
Dates: |
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Volume: | 16 | ||||||
Number: | 8 | ||||||
Page Range: | pp. 670-673 | ||||||
DOI: | 10.1038/s41592-019-0506-8 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Date of first compliant deposit: | 1 November 2019 | ||||||
Date of first compliant Open Access: | 30 January 2020 |
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