Reproducibility in molecular simulation

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Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

Hannes H. Loeffler et al. (2018)
https://doi.org/10.1021/acs.jctc.8b00544

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Another recent paper on a similar subject, i.e., difficulty to produce consistent results with different codes.

The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations

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The link points back to this page… the right one is https://www.biorxiv.org/content/10.1101/795005v1. Interesting indeed, thanks for sharing!

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Thanks Konrad ! I edited the link…