Tonelli Principle: Finite Reduction and Fixed Energy Molecular Dynamics Trajectories

@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}
}
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