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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

ams2025.102

Mac

ams2025.102

Linux

ams2025.102

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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

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Workshops

Knowledgebank

Research highlights

FAQ

General FAQs on licensing.

Pricing and licensing

Price and licensing information.

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Home > Documentation

Navigate to
  • Documentation
  • Tutorials
  • Installation
  • General
    • Introduction
    • Release 2016
  • Set up
    • Mouse
    • Running Remotely
    • ADFjobs Queues
    • MOPAC
  • SCM menu
  • Background processes with no interface
    • scmd: communication between GUI modules
    • scmjobd: monitor running jobs
  • Viewing your molecule
    • Molecule style: Balls and Sticks, Sticks, or Wireframe
    • Camera position: view direction
    • 3D
    • Fly to selection
    • Reset View
  • Mouse Interaction
    • Rotate, Translate and Zoom
    • Selecting
  • Input
    • Input: shortcuts and buttons
      • Keyboard shortcuts
      • Searching
      • The ”...” details buttons
      • Using the “i” info buttons
    • Searching
      • Panel search details
      • Key search details
      • Documentation search details
      • Molecule search details
    • Crystals and Slabs
      • Periodicity
      • Building crystals
      • Build slabs
      • Crystal menu
        • Map Atoms To Unit Cell
        • Map Atoms To Cell
        • Set Cell Center
        • Remove Molecules Outside Cell
    • Builder (packmol)
    • Building molecules
      • Bonding mode
      • Atom Details: Connectors (valency) and Lone Pairs, Atom mass
      • Pre-optimization
      • Geometry adjustments
        • Sliders
        • Edit box
        • Move an atom (possibly perpendicular to the screen)
        • Rotate or translate the selection
        • Coordinates
        • Z-Matrix
        • Set Center Of Mass
        • Set Origin
        • Symmetry
        • Rotate 90
        • Align
        • Mirror
        • Update coordinates via ADFmovie
      • Bonds
    • Importing your molecule
      • Copy/Paste between GUI modules, XYZ coordinates or SMILES
    • Regions
    • Proteins (from PDB or mol2 files)
    • Presets and Defaults
      • Color Code
      • Make your own presets
      • Input options remarks
        • Empty fields
        • Spin and Occupation
        • User Input
  • ADFjobs
    • Jobs
      • Job list: per folder or global
      • Job status (including WARNING and ERROR info)
      • Selecting Jobs
      • Running a job: .run and .job
      • Job files
        • Local files
        • Remote files
      • Clean Up
      • Archive jobs
      • Import / Export jobs
      • Find job files
      • Test Job
    • Queues
      • Interactive Queue
      • Sequential Queue
      • Setting up your own Queues
      • Dynamic queues
      • Example Queue configurations for SGE and PBS
    • Tools: set up many jobs and collect data from many jobs
      • Prepare: set up many jobs at once
      • Report: collect data from many jobs
    • Series of jobs depending on each other
  • ADFview
    • Visualization methods
      • Spinor: spin magnetization density
    • Fields
      • Steric Interaction
    • Properties
    • Comparing data from several molecules
    • Temporary Files
    • Calculating Fields
  • KFbrowser
    • Non-expert mode
    • Expert mode
  • Conformers
  • Fukui Function
  • Minimum Energy Crossing Point
  • ADFcrs: COSMO-RS
    • Menu Commands
      • File menu
      • Compounds menu
      • Method menu
      • Properties menu
      • Analysis menu
      • Graph menu
      • Help Menu
  • GUI Environment Variables
  • Required Citations
    • General References
    • External programs and Libraries
GUI
  • Documentation/
  • GUI/
  • GUI Manual

GUI Manual¶

  • General
    • Introduction
    • Release 2016
  • Set up
    • Mouse
    • Running Remotely
    • ADFjobs Queues
    • MOPAC
  • SCM menu
  • Background processes with no interface
    • scmd: communication between GUI modules
    • scmjobd: monitor running jobs
  • Viewing your molecule
    • Molecule style: Balls and Sticks, Sticks, or Wireframe
    • Camera position: view direction
    • 3D
    • Fly to selection
    • Reset View
  • Mouse Interaction
    • Rotate, Translate and Zoom
    • Selecting
  • Input
    • Input: shortcuts and buttons
    • Searching
    • Crystals and Slabs
    • Builder (packmol)
    • Building molecules
    • Importing your molecule
    • Regions
    • Proteins (from PDB or mol2 files)
    • Presets and Defaults
  • ADFjobs
    • Jobs
    • Queues
    • Tools: set up many jobs and collect data from many jobs
    • Series of jobs depending on each other
  • ADFview
    • Visualization methods
    • Fields
    • Properties
    • Comparing data from several molecules
    • Temporary Files
    • Calculating Fields
  • KFbrowser
    • Non-expert mode
    • Expert mode
  • Conformers
  • Fukui Function
  • Minimum Energy Crossing Point
  • ADFcrs: COSMO-RS
    • Menu Commands
  • GUI Environment Variables
  • Required Citations
    • General References
    • External programs and Libraries
  • (PDF) GUI Manual
Next
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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