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
CSIC-ICMAB
Spain
EPFL
Switzerland
JÜLICH
Germany
ICN2
Spain
UMIL
Italy
CNR-IOM (TS)
Italy
Quantum ESPRESSO
First principles molecular dynamics, Nudged Elastic Band (NEB) calculations
ICN2
Spain
SIESTA
Molecular Dynamics Simulations Chemical Reactions Transition Barriers Phonons and vibrations Diffusion Dynamics in liquids
CSIC-ICMAB
Spain
LAMMPS
MD Simulations with Reactive Force Fields
JÜLICH
Germany
FLEUR