OPES: On-the-fly Probability Enhanced Sampling Method

TL;DR

OPES introduces a unified, efficient, and robust on-the-fly sampling method that combines key features of existing enhanced sampling techniques, enabling better exploration of complex molecular systems.

Contribution

It unifies two major families of enhanced sampling methods into a single framework and offers a simple, robust implementation for molecular simulations.

Findings

Provides a generalized approach for enhanced sampling

Demonstrates improved sampling efficiency

Facilitates development of novel combined methods

Abstract

Molecular simulations are playing an ever increasing role, finding applications in fields as varied as physics, chemistry, biology and material science. However, many phenomena of interest take place on time scales that are out of reach of standard molecular simulations. This is known as the sampling problem and over the years several enhanced sampling methods have been developed to mitigate this issue. We propose a unified approach that puts on the same footing the two most popular families of enhanced sampling methods, and paves the way for novel combined approaches. The on-the-fly probability enhanced sampling method provides an efficient implementation of such generalized approach, while also focusing on simplicity and robustness.