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July 30, 2019Nature Methods1,329 citationsOpen Access

Promoting transparency and reproducibility in enhanced molecular simulations

MBMassimiliano BonomiGBGiovanni BussiMBMattia Bernetti

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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 et al. (2019) studied this question.

synapsesocial.com/papers/6a76ddab2e130d02afec3c11https://doi.org/10.1038/s41592-019-0506-8
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