- AMS driver
The driver program of the Amsterdam Modeling Suite.
- ADF (Amsterdam Density Functional)
A DFT engine particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.
BAND is an atomic-orbital based DFT engine for periodic systems.
DFTB (Density-Functional based Tight-Binding) is a fast approximate DFT engine.
Reactive force field approach developed by Prof. Adri van Duin and coworkers.
Machine learning potentials (machine learning force fields).
ForceField engine, including UFF.
GFNFF force field
Hybrid engine, for embedding and QM/MM calculations that combine multiple engines.
MOPAC is a general-purpose semiempirical molecular orbital package.
- ASE engine
Use calculators from the Atomic Simulation Environment (ASE) with the AMS driver.
Molecular dynamics trajectory analysis, OLED workflows, conformer generation, …
- Quantum ESPRESSO as an AMS engine (alpha-release)
Quantum ESPRESSO is a plane-wave-based DFT engine for periodic systems.
The Graphical User Interface.
COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynamic properties of (mixed) fluids.
ParAMS is a GUI and Python toolkit for the parameterization of ReaxFF and DFTB.
Microkinetics and Kinetic Monte Carlo
- Old Standalone ReaxFF
SCM’s standalone version of the reactive force field approach developed by Prof. Adri van Duin and coworkers (deprecated).
Command-line tools and Python stack.
PLAMS (Python Library for Automating Molecular Simulation) is a collection of tools that aim at providing powerful, flexible and easily extendable Python interface to molecular modeling programs.
pyZacros is a Python interface to Zacros to simulate reactions on catalytic surfaces using kinetic Monte Carlo.
reactmap is a python tool that maps atoms from reactants to products so as to minimize the number of required bond cleavages and formations.
ACErxn is a tool that generates reaction networks for given reactant/product pairs.