• Corpus ID: 116924158

Optimizing working parameters of the twin-range cutoff method in terms of accuracy and efficiency

  title={Optimizing working parameters of the twin-range cutoff method in terms of accuracy and efficiency},
  author={Han Wang and Pingwen Zhang},
  journal={arXiv: Computational Physics},
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… 

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