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- W2900977207 abstract "The quantitative assessment of uncertainty and sampling quality is essential in molecular simulation. Many systems of interest are highly complex, often at the edge of current computational capabilities. Modelers must therefore analyze and communicate statistical uncertainties so that consumers of simulated data understand its significance and limitations. This article covers key analyses appropriate for trajectory data generated by conventional simulation methods such as molecular dynamics and (single Markov chain) Monte Carlo. It also provides guidance for analyzing some 'enhanced' sampling approaches. We do not discuss systematic errors arising, e.g., from inaccuracy in the chosen model or force field." @default.
- W2900977207 created "2018-11-29" @default.
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- W2900977207 date "2019-01-01" @default.
- W2900977207 modified "2023-10-14" @default.
- W2900977207 title "Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]" @default.
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- W2900977207 doi "https://doi.org/10.33011/livecoms.1.1.5067" @default.
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