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We illustrate the performance of emulation and history matching on a simple one-dimensional toy model and in application to a climate model. This article is part of the theme issue 'Reliability and reproducibility in computational science implementing verification, validation and uncertainty quantification in silico'.Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decad
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