Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

Xu, JY; Cao, XM; Hu, P

Hu, P (corresponding author), Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7): 4465

Abstract

There is an increasing demand for free-energy calculations using ab initio molecular dynamics these days. Metadynamics (MetaD) is frequently utilized ......

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