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
Quantum ESPRESSO
ICN2
Spain
SIESTA
JÜLICH
Germany
FLEUR
UMIL
Italy
LAMMPS
Suitable to model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields, including machine learned interparticle potentials, developed by the group) and boundary conditions. To simulate large systems up to millions or billions. Used to study nanotribology; nano-assembled systems; complex interfaces organic/inorganic in various conditions.
UMIL
Italy
LODIS
Classical MD code focusing on the modelling formation processes (one-by-one; coalescence; freezing) of metallic nanosystems, e.g. nanoparticles, nanoalloys, assembled metallic nanofilaments and nanofoams, in vacuum and surrounded by an implicit environment. Used to reveal structural and chemical stability as well as to address atomistic rearrangements at finite temperatures and over several hundreds of ns.
See https://github.com/kcl-tscm/LoDiS
UMIL
Italy
SAPPHIRE
Geometrical characterisation of MD trajectories, classification of geometrical families and chemical ordering in complex nanosystems. Distribution of catalytic sites and estimate of the catalytic performance. Estimate of optical response of nanoalloys using GDM approaches.
See https://pubs.rsc.org/en/Content/ArticleLanding/2022/FD/D2FD00097K
EPFL
Switzerland
Quantum ESPRESSO
CSIC-ICMAB
Spain
VASP
