pyMSER─An Open-Source Library for Automatic Equilibration Detection in Molecular Simulations.
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DOI: 10.1021/acs.jctc.4c00417
Abstract: Automated molecular simulations are used extensively for predicting material properties. Typically, these simulations exhibit two regimes: a dynamic equilibration part, followed by a steady state. For extracting observable properties, the simulations must first reach a… read more here.
Keywords: open source; equilibration; pymser open; steady state ... See more keywords