Promoting transparency and reproducibility in enhanced molecular simulations

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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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All members of the PLUMED consortium contributed to writing of the manuscript.

Corresponding authors

Correspondence to Massimiliano Bonomi or Giovanni Bussi or Carlo Camilloni or Gareth A. Tribello.

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Competing interests

G.M.H. is currently consulting on a US Department of Energy grant to Parallel Works, Inc.

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Bonomi, M., Bussi, G., Camilloni, C. et al. Promoting transparency and reproducibility in enhanced molecular simulations. Nat Methods 16, 670–673 (2019). https://doi.org/10.1038/s41592-019-0506-8

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