Reliability and reproducibility checklist for molecular dynamics simulations

2023/03/14 · 1 voice
Chemistry · Materials Science · #Mass Spectrometry Techniques and Applications #Machine Learning in Materials Science

paper · pdf · doi:10.1038/s42003-023-04653-0

Abstract

We present a checklist to improve the reliability and reproducibility of molecular dynamics simulations and related methods.

Discussions

• "Are there at least 3 simulations per simulation condition with statistical analysis?" From @commsbio.bsky.social's "Reliability and reproducibility checklist for molecular dynamics simulations" (doi [bsky, 19 points, 2 comments]

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