Uncertainty Quantification for Molecular Dynamics

TL;DR

This paper introduces uncertainty quantification methods for molecular dynamics simulations to assess their reliability and discusses open problems to advance the field.

Contribution

It combines molecular dynamics and uncertainty quantification, providing practical tools and highlighting open challenges for improving simulation confidence.

Findings

Provides mathematical tools for reliability assessment

Demonstrates increased confidence in MD simulations

Highlights open problems in UQ for MD

Abstract

The goals of this chapter are twofold. First, we wish to introduce molecular dynamics (MD) and uncertainty quantification (UQ) in a common setting in order to demonstrate how the latter can increase confidence in the former. In some cases, this discussion culminates in our providing practical, mathematical tools that can be used to answer the question, "is this simulation reliable?" However, many questions remain unanswered. Thus, a second goal of this work is to highlight open problems where progress would aid the larger community.