Documentation 2021.1

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.
Hybrid
Hybrid engine, for embedding and QM/MM calculations that combine multiple engines.
MOPAC
MOPAC is a general-purpose semiempirical molecular orbital package.
GUI
The Graphical User Interface.
Old Standalone ReaxFF
SCM’s standalone version of the reactive force field approach developed by Prof. Adri van Duin and coworkers.
COSMO-RS
COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynamic properties of (mixed) fluids.

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.
ParAMS
ParAMS is a Python toolkit for the parameterization of AMS engines such as ReaxFF and DFTB.

Third party software

References