Atoms and molecules in motion

Theory & Simulation (Theory & Simulation)
    • 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 obtained at long time scale and large systems typical of ForceField simulations including now chemical reactions using ReaxFF reactive force field.
    • Atomistic and Coarse-Grained Force Field Molecular Dynamics. Simulations of very large molecular and supramolecular systems up to time scales of microseconds using atomistic, residue-based or shape-based coarse-grain forcefield models.
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          provided by:
CNR-IOM (TS)
Italy
CNR-IOM (PG)
Italy
CSIC-ICMAB
Spain
ICN2
Spain
UMIL
Italy
EPFL
Switzerland
JÜLICH
Germany