Metadynamics simulations with Bohmian-style bias potential

Abstract

Here, we present a parametrization of the metadynamics simulations for reactions involving breaking the chemical bonds along a single collective variable coordinate. The parameterization is based on the similarity between the bias potential in metadynamics and the quantum potential in the de Broglie-Bohm formalism. We derive the method and test it on two prototypical reaction types: proton transfer and breaking of the cyclohexene cycle (reversed Diels-Alder reaction).

Keywords: Bohmian dynamics; Diels-Alder reaction; bond cleavage; metadynamics; molecular dynamics; proton transfer.