Molecular Dynamics



  • Ab Initio Molecular Dynamics

    • The NVE ensemble (default)

    • The NVT ensemble

      • Langevin Thermostat

      • Nosé-Hoover Thermostat

    • Vibrational spectra

    • Quasi-classical molecular dynamics

    • Fewest-switches surface hopping

    • Ab Initio path integrals