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Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

By Manuel Carrer and others at
LogoUniversity of Oslo
We develop ∂-HylleraasMD (∂-HyMD), a fully end-to-end differentiable molecular dynamics software based on the Hamiltonian hybrid particle-field formalism, and use it to establish a protocol for automated optimization of force field parameters. ∂-HyMD is templated on the recently established HylleraaasMD software, while using the JAX autodiff framework as the main... Show more
May 15, 2024
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