Data-driven molecular modeling with the generalized Langevin equation

Francesca Grogan,Huan Lei, Xiantao Li,Nathan A. Baker

Journal of Computational Physics（2020）

引用 18|浏览111

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摘要

•Data-driven GLE approximation balances computational cost and accuracy.•Accuracy tunable by adjusting order of memory kernel approximation.•Approximate GLE predicts non-equilibrium properties, like autocorrelation, well.

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关键词

Molecular dynamics,Generalized Langevin equation,Coarse-grained models,Dimension reduction,Data-driven parametrization

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