Documentation 2024.1¶
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.
- ASE engine
Use calculators from the Atomic Simulation Environment (ASE) with the AMS driver.
- Quantum ESPRESSO as an AMS engine
Quantum ESPRESSO is a plane-wave-based DFT engine for periodic systems.
- Utilities
Molecular dynamics trajectory analysis, conformer generation, …
- 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, DFTB, and machine learning potentials.
- Kinetics
Microkinetics and Kinetic Monte Carlo
- Workflows
ChemTrayZer2, OLED Workflows, Reactions Discovery, Simple Active Learning
Scripting¶
- Scripting
Command-line tools and Python stack.
- 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.
- PISA
PISA (Python Input System for AMS) is a replacement/alternative for the PLAMS
settings.inputobject for defining simulation input. It provides a collection of Python classes that allow for easy programmatic setup of text input, with modern features such as autocompletion and type hinting.- 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.