Documentation 2022.1¶
General¶
- Installation Manual
- Installation of the Amsterdam Modeling Suite program package.
- Tutorials
- GUI-, Scripting- and Advanced tutorials for all programs.
Programs¶
- 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
- BAND is an atomic-orbital based DFT engine for periodic systems.
- DFTB
- DFTB (Density-Functional based Tight-Binding) is a fast approximate DFT engine.
- ReaxFF
- Reactive force field approach developed by Prof. Adri van Duin and coworkers.
- MLPotential
- Machine learning potentials (machine learning force fields).
- ForceField
- ForceField engine, including UFF.
- GFNFF
- GFNFF force field
- Hybrid
- Hybrid engine, for embedding and QM/MM calculations that combine multiple engines.
- MOPAC
- MOPAC is a general-purpose semiempirical molecular orbital package.
- Utilities
- Molecular dynamics trajectory analysis, OLED workflows, vibrational circular dichroism, …
- GUI
- The Graphical User Interface.
- COSMO-RS
- COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynamic properties of (mixed) fluids.
- ParAMS
- ParAMS is a GUI and Python toolkit for the parameterization of ReaxFF and DFTB.
- Kinetics
- 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).
Scripting¶
- Scripting
- The Amsterdam Modeling Suite includes several scripting environments, each with a specific scope and purpose.
- PLAMS
- 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.
- AMSConformers
- AMSConformers is a Python toolkit for the generation of conformers sets for molecules.
- pyZacros
- pyZacros is a Python interface to Zacros to simulate reactions on catalytic surfaces using kinetic Monte Carlo.
- reactmap
- 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
- ACErxn is a tool that generates reaction networks for given reactant/product pairs.