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Promoting transparency and reproducibility in enhanced molecular simulations.
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https://doi.org/10.1038/s41592-019-0506-8Abstract
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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