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@article{Turco2008TonelliPF, title={Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories}, author={A. Turco and D. Passerone and F. Cardin}, journal={Multiscale Modeling & Simulation}, year={2008}, volume={7}, pages={1171-1191} }

- Published 2008 in Multiscale Modeling & Simulation
DOI:10.1137/080724319

We propose a novel theoretical and practical alternative to the Maupertuis functional in the field of molecular dynamics: Tonelli functional. Our aim is to adapt this technique to the study of rare events where the initial and the final state of a system are known and we look for transition paths. We reached it with a rigorous mathematical development of the functional and an efficient numerical algorithm. We couple the Tonelli functional with an exact finite dimensional reduction and we prove… CONTINUE READING

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