Estimation of microscopic averages from metadynamics

TL;DR

This paper presents a method to compute microscopic averages during metadynamics, enabling the retention of detailed microscopic information while efficiently estimating free energies in systems with high energy barriers.

Contribution

It introduces a technique to calculate thermal averages of microscopic variables concurrently with metadynamics, preserving detailed microscopic data.

Findings

Microscopic averages can be estimated during metadynamics.

The method retains microscopic information without sacrificing efficiency.

Application demonstrates accurate microscopic averages in complex systems.

Abstract

With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees of freedom ("microscopic" variables) is averaged out and, thus, lost. In the following, it is shown that it is possible to calculate the thermal average of these microscopic degrees of freedom during the metadynamics, not loosing this piece of information.