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Promoting transparency and reproducibility in enhanced molecular simulations

Nature Methods
DOI: 10.1038/s41592-019-0506-8
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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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Bonomi, M., Bussi, G., Camilloni, C., Tribello, G. A., Banáš, P., Barducci, A., … White, A. (2019, August 1). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods. Nature Publishing Group. https://doi.org/10.1038/s41592-019-0506-8

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