Implementing reactivity in molecular dynamics simulations with harmonic force fields

Jordan J. Winetrout, Krishan Kanhaiya, Joshua Kemppainen, Pieter J. in ‘t Veld, Geeta Sachdeva, Ravindra Pandey, Behzad Damirchi, Adri Duin, Gregory M. Odegard and Hendrik Heinz ()
Additional contact information
Jordan J. Winetrout: University of Colorado at Boulder
Krishan Kanhaiya: University of Colorado at Boulder
Joshua Kemppainen: Michigan Technological University
Pieter J. in ‘t Veld: Molecular Modeling & Drug Discovery
Geeta Sachdeva: Michigan Technological University
Ravindra Pandey: Michigan Technological University
Behzad Damirchi: Pennsylvania State University
Adri Duin: Pennsylvania State University
Gregory M. Odegard: Michigan Technological University
Hendrik Heinz: University of Colorado at Boulder

Nature Communications, 2024, vol. 15, issue 1, 1-16

Abstract: Abstract The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility, reliability, and cost. We introduce a method for reactive molecular dynamics simulations using a clean replacement of non-reactive classical harmonic bond potentials with reactive, energy-conserving Morse potentials, called the Reactive INTERFACE Force Field (IFF-R). IFF-R is compatible with force fields for organic and inorganic compounds such as IFF, CHARMM, PCFF, OPLS-AA, and AMBER. Bond dissociation is enabled by three interpretable Morse parameters per bond type and zero energy upon disconnect. Use cases for bond breaking in molecules, failure of polymers, carbon nanostructures, proteins, composite materials, and metals are shown. The simulation of bond forming reactions is included via template-based methods. IFF-R maintains the accuracy of the corresponding non-reactive force fields and is about 30 times faster than prior reactive simulation methods.

Date: 2024
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DOI: 10.1038/s41467-024-50793-0

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