A simple method for automated equilibration detection in molecular simulations

John D. Chodera.
J. Chem. Theor. Comput. 12:1799, 2016. [DOI] [PDF] / code to reproduce manuscript: [GitHub] / preprint: [bioRxiv] / available in pymbar.timeseries

We present a simple scheme for automatically selecting how much initial simulation data to discard to equilibration or burn-in based on maximizing the number of statistically uncorrelated samples in the dataset.

Keywords: molecular simulation; molecular dynamics; burn-in; equilibration; production; analysis