ATOMS AND MOLECULES IN MOTION

Ab-initio molecular dynamics.Trajectories obtained from the Car-Parrinello Lagrangian or from the Hellmann–Feynman forces calculated on the Born–Oppenheimer (BO) surface within DFT calculations; several thermodynamic ensembles (NVE, NVT, NPT).
Temperature activated events.Location of transition states, minimum-energy paths (Nudged Elastic Band balculations) and free energy landscapes (Metadynamics, constrained dynamics); Transition state theory and rates.
Modelling the effects of complex chemical environments on a quantum-mechanical system.Quantum Mechanics/Molecular Mechanics approaches; Implicit solvents; Cavitation and pressure effects.
Reactive Force Field Molecular Dynamics. Trajectories of thousands of atoms over time scales exceeding the nanosecond, simulated by force fields including chemical reactions (ReaxFF, eFF).
Atomistic and Coarse-Grained Force Field Molecular Dynamics. Simulations of molecular and supramolecular systems formed by thousands-millions of atoms over time scales of microseconds using atomistic, residue-based or shape-based coarse-grain force field models.

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