Molecular Dynamics



Is your research problem a little bit more dynamic than a purely quantum mechanical approach can handle? Does your enzyme modeling project have some exciting new trajectories in store? If so, Q-Chem's ab initio molecular dynamics (AIMD) and quasi-classical molecular dynamics (QMD) simulations may pique your interest. For larger systems, Q-Chem also has built-in QM/MM and embedding capabilities, as well as interfaces with popular packages like CHARMM and Amber. Discover reaction pathways, predict protein-ligand binding energies, and model the binding of substrates to active sites.

  • 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