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Transport coefficients, such as the diffusion coefficient and shearviscosity, are important material properties that are calculated in computersimulations. In this study, the criterion for the best estimation of viscosity,as an example of transport coefficients, is determined by using the Green-Kuboformula without any artificial models. The related algorithm is given by theestimation of the viscosities of polyethylene oxide solutions by using amolecular dynamics simulation for testing. The algorithm can be used in thesimulations of complex systems with a long tail of correlations typically foundin macromolecular and biological simulation systems.

Accurate Estimation of Transport Coefficients Using Model-free Time Correlation Functions in Equilibrium Simulations