  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.
