Some New Symplectic Multiple Timestepping Methods for Multiscale Molecular Dynamics Models

TL;DR

This paper introduces novel symplectic multiple time-stepping methods for multiscale molecular dynamics, reducing computational costs by efficiently handling slow and fast forces, with preliminary energy conservation analysis.

Contribution

The paper develops new MTS methods by operator splitting and error elimination, generalizing the impulse method for biomolecular simulations.

Findings

Methods reduce computational cost by computing long-range forces less frequently.

Preliminary analysis indicates good energy conservation properties.

Approach effectively handles multiscale force interactions in molecular dynamics.

Abstract

We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are obtained by eliminating the dominant terms in the error. These new methods can be viewed as a generalization of the impulse method. In the implementation of these methods, the long-range forces only need to be computed on the slow time scale, which reduces the computational cost considerably. Preliminary analysis for the energy conservation property is provided.