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Amsterdam Modeling Suite
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Amsterdam Modeling Suite

Atomistic Scale

Electronic Structure

ADF

Understand and predict chemical properties with our fast and accurate molecular DFT code.

Periodic DFT

BAND & Quantum Espresso: Calculate reactivity, band gaps, optical response, and other properties for periodic systems.

DFTB & MOPAC

Model larger molecules and periodic systems, or prescreen many candidates, with the fast electronic structure methods DFTB and MOPAC.

Interatomic Potentials

ReaxFF

Study large, chemically evolving systems with ReaxFF molecular dynamics.

Machine Learning Potentials

Use preparametrized ML potentials M3GNET, ANI-1ccx or your own models.

Force Fields

GFN-FF, Apple&P, UFF, and more- (polarizable) force fields.

Meso- & Macroscale

kMC and Microkinetics

Predict catalytic turn-over frequencies with microkinetics and kinetic Monte Carlo.

Bumblebee: OLED stacks

3D kinetic Monte Carlo for simulating OLED device-level physics

Fluid Thermodynamics

COSMO-RS

Quick physical property predictions, thermodynamic properties in solution, and solvent screening.

Amsterdam Modeling Suite: computational chemistry with expert support to advance your chemistry & materials R&D

Discover the Suite Pricing & licensing

Tools

Workflows and Utilities

OLED workflows

Automatic workflows to simulate physical vapor deposition and calculate properties for OLED device modeling.

ChemTraYzer2

Automatically extract reaction pathways and reaction rates from reactive MD trajectories.

Conformers

Easily generate, screen, refine, and select conformers. Pass on to other modules for conformational averaging.

Reactions Discovery

Predict chemical (side) reactions from nothing but constituent molecules.

AMS Driver

Properties

Calculate frequencies, phonons, and more. Use forces and energies from AMS or external engines.

PES Exploration

Minimize structures, find transitions states, scan multiple coordinates.

Molecular Dynamics

Use advanced thermo- and barostats, non-equilibrium and accelerated MD, molecule gun.

Monte Carlo

Grand Canonical Monte Carlo to study absorption, (dis)charge processes.

Interfaces

ParAMS

Versatile graphical and python scripting tools to create training sets and parametrize DFTB, ReaxFF, and machine learned potentials.

PLAMS

Versatile python scripting interface to create your own computational chemistry workflows

GUI

Powerful graphical interface to set up, run, and analyze calculations. Even across different platforms.

VASP

Interface to popular plane-wave code VASP. Easily set up PES Scans to create training data.

The SCM team wants to make computational chemistry work for you!

Check out the tutorials Questions? Contact us!

Docs & Support

Downloads

Windows

ams2025.103

Mac

ams2025.103

Linux

ams2025.103

Documentation

Overview

Documentation links for all our modules and tools

Tutorials

Get started quickly with our Tutorials!

Installation Manual

Quick-start guide and extensive installation manual

Brochures

Brochure and flyers for different applications

Other Resources

Changelog

Latest changes to our binaries

Webinars

Workshops

Knowledgebank

Research highlights

FAQ

General FAQs on licensing.

Pricing and licensing

Price and licensing information.

Consulting & Support

How can we help?

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Home > Documentation

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Documentation
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Introduction
General Optimization Tasks
Parallelism
Components
Logging Messages
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Required Citations

GloMPO

Documentation/
GloMPO/
Components/
Extras

Extras¶

This chapter contains a descriptions of sundry GloMPO components.

Named Tuples
Helpers
Wrappers

Next Previous

AMS Modules

Electronic Structure

ADF: molecular DFT Periodic DFT DFTB & MOPAC

Interatomic Potentials

ReaxFF ML Potentials Force Fields

Kinetics

kMC and Microkinetics Bumblebee: OLEDs

Macroscale

COSMO-RS

Application Areas

Research Topics

Batteries Biotechnology Bonding Analysis Catalysis Heavy Elements Inorganic Chemistry Materials Science Nanoscience Oil & Gas OLEDs Perovskites Polymers Semiconductors Spectroscopy

Where to use AMS?

Industry Government Lab National Supercomputer Academic Research Teaching

Tools

Workflows

Conformers OLED workflows Reaction analysis Reaction discovery

AMS Driver

Hybrid Engine Molecular Dynamics Monte Carlo PES Exploration Properties

Python Utilities

ACErxn ParAMS PLAMS pyZacros

Interfaces

GUI VASP Parametrization

Documentation & Support

Downloads Documentation Videos Release notes Changelog Previous releases Webinars Workshops AMS Literature Brochure

Company

About us Careers Contact us Events News Our team Partners & Contributors Projects & Collaborations

Pricing & Licensing

Get a price quote Pricing structure Ordering License terms Resellers FAQ

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