Processed Splitting Algorithms for Rigid-Body Molecular Dynamics Simulations

TL;DR

This paper introduces a novel splitting algorithm for rigid-body molecular dynamics that enhances simulation accuracy without increasing computational costs by using a modified phase space approach.

Contribution

The paper presents a new splitting algorithm based on pseudo-variables in a modified phase space, improving accuracy in molecular dynamics simulations.

Findings

Significantly improved simulation accuracy for water dynamics

Achieved better precision without additional force-torque evaluations

Validated effectiveness against previous methods

Abstract

A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and orientational coordinates are decoded by processing transformations. This allows to overcome the barrier on the order of precision of the integration at a given number of force-torque evaluations per time step. Testing in dynamics of water versus previous methods shows that the obtained algorithms significantly improve the accuracy of the simulations without extra computational costs.