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Promoting transparency and reproducibility in enhanced molecular simulations


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.

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:Biotechnology, Cell Biology, Biochemistry, Molecular Biology
Language:English
Date:1 August 2019
Deposited On:06 Sep 2019 10:25
Last Modified:17 Sep 2019 20:32
Publisher:Nature Publishing Group
ISSN:1548-7091
OA Status:Closed
Publisher DOI:https://doi.org/10.1038/s41592-019-0506-8
Related URLs:https://doi.org/10.1038/s41592-019-0506-8 (Publisher)

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