Documentation 2019.3

General

Installation Manual
Installation of the Amsterdam Modeling Suite program package.
Tutorials
GUI-, Scripting- and Advanced tutorials for all programs.

Programs

ADF (Amsterdam Density Functional)

A DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.

QM/MM
Treat part of the atoms quantum-mechanically (QM) and the other ones by molecular mechanics (MM).
ReaxFF
SCM’s standalone version of the reactive force field approach developed by Prof. Adri van Duin and coworkers.
AMS driver

The new driver program introduced in the 2018 release of the Amsterdam Modeling Suite.

BAND
BAND is an atomic-orbital based DFT program for periodic systems.
DFTB
DFTB (Density-Functional based Tight-Binding) is a fast approximate DFT.
ReaxFF
AMS version of the reactive force field approach developed by Prof. Adri van Duin and coworkers.
UFF
UFF (Universal Forcefield) is a molecular mechanics program for the full periodic table.
MOPAC
MOPAC is a general-purpose semiempirical molecular orbital package.
ADF
Use ADF as an AMS engine.
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.
Quild
QUILD (Quantum-regions Interconnected by Local Descriptions) enables calculations for multi-level approaches.

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.

Third party software

References