Bond-breaking Bohmian metadynamics simulations

06 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 Diels-Alder reaction.


molecular dynamics
bond cleavage
proton transfer

Supplementary materials

Supporting information
Here, the results of the metadynamics simulations and the additional optimizations and transition state search, are given.


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