Modification of the Gay-Berne potential for improved accuracy and speed

TL;DR

This paper introduces a modified Gay-Berne potential that enhances computational speed by 10-20% and improves accuracy in modeling interactions of Lennard-Jones tetratomics, while maintaining equivalence in specific configurations.

Contribution

A new Gay-Berne potential modification that increases efficiency and accuracy in molecular interaction simulations compared to the original.

Findings

10-20% faster computation speed

More accurate energy reproduction for Lennard-Jones tetratomics

Equivalent to original potential in specific configurations

Abstract

A modification of the Gay-Berne potential is proposed which is about 10% to 20% more speed efficient (that is, the original potential runs 15% to 25% slower, depending on architecture) and statistically more accurate in reproducing the energy of interaction of two linear Lennard-Jones tetratomics when averaged over all orientations. For the special cases of end-to-end and side-by-side configurations, the new potential is equivalent to the Gay-Berne one.