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

TL;DR

This paper introduces an error estimation and an automatic parameter tuning workflow for the twin-range cutoff method in molecular simulations, optimizing accuracy and efficiency.

Contribution

It provides a novel a priori error estimate and an automated method to select optimal cutoff parameters for the twin-range cutoff technique.

Findings

The error estimation accurately predicts force errors.

The parameter tuning improves simulation efficiency.

The method is validated across different states of Lennard-Jones fluid.

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.