2016•Journal of Computational ChemistryRequires access

Replica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates

Raimondas Galvelis, Yuji Sugita

Abstract

Metadynamics (MTD) is a powerful enhanced sampling method for systems with rugged energy landscapes. It constructs a bias potential in a collective variable (CV) space to overcome barriers between metastable states. In the bias-exchange MTD (BE-MTD), multiple replicas approximate the CV space by exchanging bias potentials (replica conditions). A replica state exchange metadynamics (RSE-MTD) is proposed, using a more sophisticated replica-exchange scheme to improve the convergence of free energy for a given simulation time.

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Key concepts: Metadynamics, Replica, Energy landscape, Convergence (economics), Metastability, Statistical physics, Computer science, Energy (signal processing)