Escaping free-energy minima

TL;DR

This paper presents a new non-Markovian dynamics method that efficiently explores complex free energy surfaces by filling minima with a history-dependent potential, demonstrated on molecular dissociation and conformational changes.

Contribution

A novel coarse-grained non-Markovian dynamics approach with a history-dependent potential for exploring free energy surfaces of complex systems.

Findings

Successfully applied to NaCl dissociation in water.

Effectively studied conformational changes of dialanine.

Accurately mapped free energy landscapes.

Abstract

We introduce a novel and powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of a coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates.A characteristic feature of this dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the free energy surface, allowing the efficient exploration and accurate determination of the free energy surface as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.