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- W1521427385 abstract "We construct a priori error estimation for the force error of the twin-range cutoff method, which is widely used to treat the short-range non-bonded interactions in molecular simulations. Based on the error and cost estimation, we develop a work flow that can automatically determine the nearly most efficient twin-range cutoff parameters (i.e. the cutoff radii and the neighbor list updating frequency) prior to a simulation for a predetermined accuracy. Both the error estimate and the parameter tuning method are demonstrated to be effective by testing simulations of the standard Lennard-Jones 6-12 fluid in gas, liquid as well as supercritical state. We recommend the tuned twin-range cutoff method that can save precious user time and computational resources." @default.
- W1521427385 created "2016-06-24" @default.
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- W1521427385 date "2012-08-03" @default.
- W1521427385 modified "2023-09-27" @default.
- W1521427385 title "Optimizing working parameters of the twin-range cutoff method in terms of accuracy and efficiency" @default.
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