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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

 See all
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
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Home > Documentation

Navigate to
  • Documentation
  • Tutorials
  • Installation
  • Keywords Index
  • General
    • Overview
    • What’s new in the AMS driver?
      • New in AMS2021.1
      • New in AMS2020.1
      • New in AMS2019.3
      • New in AMS2019.1
    • Motivation and progress
    • Input, execution and output
  • Input, execution and output
    • Input
      • Example
      • Tasks
      • Properties
      • General remarks on input structure and parsing
      • Keys
      • Blocks
      • Including an external file
      • Units
    • Execution
      • Shell script
      • Interactive input file
      • Running AMS on compute clusters
    • Output
      • Results directory
      • Logfile ams.log
      • Binary output files
      • Standard output
      • Optimized geometry in xyz format
      • AMS environment variables
    • Driver level parallelism
    • Python interface
    • Pipe interface
      • AMSPipe protocol specification
        • Low-level message encoding
        • Return messages and error handling
        • Methods
      • AMS as a pipe master
      • AMS as a pipe worker
  • Geometry, System definition
    • Geometry, Lattice
      • Modifying the geometry
    • Symmetry
    • Regions
    • Charge, atomic masses, input bond orders
    • Homogeneous electric field and multipole charges
    • Load a System from file
    • Atom attributes
    • Force field related extensions
      • Load charges for a forcefield into regions
      • Load forcefield atom types
  • Structure and Reactivity, Molecular Dynamics
    • Single point calculations
    • Bond energy calculations
      • Ground state energy
      • Formation energy
      • Atomization energies
      • Chemisorption energies
      • Atomic corrections
      • Open shell systems
      • Impurities
    • Geometry optimization
      • Constrained optimization
        • Restraints
      • Optimization under pressure / external stress
      • Optimization methods
        • Quasi-Newton
        • FIRE
        • SCMGO
        • Limited-memory BFGS
        • Conjugate gradients
      • Troubleshooting
        • Failure to converge
        • Restarting a geometry optimization
    • Transition state search
    • Linear Transit, PES scan
      • Troubleshooting
    • Nudged Elastic Band (NEB)
      • Input
      • Frozen atom constraints
      • Optimizations and convergence criteria
      • Output
      • Troubleshooting
    • Intrinsic Reaction Coordinate (IRC)
      • Method details
      • Input
      • Output
    • Excited state optimizations
    • Molecular dynamics
      • General
      • Constrained molecular dynamics
      • (Re-)Starting a simulation
      • Thermostats and barostats
        • Temperature and pressure regimes
      • Trajectory sampling and output
      • Lattice deformations (volume regimes)
      • Molecule Gun: adding molecules during simulation
      • Removing molecules during simulation
      • Accelerated dynamics
        • The PLUMED library support in AMS
        • Metadynamics for Conformer-Rotamer Ensemble Sampling (CREST-MTD)
        • Collective Variable-driven HyperDynamics (CVHD)
        • Temperature Replica Exchange
        • Bond Boost Method
        • Force bias Monte Carlo (fbMC)
      • Non-equilibrium MD (NEMD)
        • T-NEMD for thermoconductivity: heat exchange
    • Grand Canonical Monte Carlo (GCMC)
      • General info
      • Method Details
      • Input
      • Output
    • Automated PES Exploration
      • Overview
      • Job selection and main options
      • Results: the “Energy Landscape”
        • Results on the text output
      • Continue a PES exploration from a previous calculation
      • Troubleshooting
      • Structure comparison
      • Process Search job
        • Overview
        • Input options
      • Saddle Search job
        • Overview
        • Input options
      • Basin Hopping job
        • Overview
        • Input options
      • Landscape Refinement
      • Optimizer
      • Binding Sites
        • Input options
      • References
  • Gradients, Hessian, Stress tensor, Elasticity
    • Nuclear gradients
    • Hessian
    • PES point character
    • Thermodynamics, gas phase Gibbs free energy
    • Stress tensor
    • Elastic tensor
    • Numerical differentiation options
  • Vibrational Spectroscopy
    • General
      • Where are the results?
    • IR frequencies and normal modes
      • All vibrational Modes
        • Rescanning Imaginary modes
      • Symmetric Displacements
      • Mobile Block Hessian (MBH)
      • Mode Scanning
        • Theory
        • Input
      • Mode Refinement
        • Theory
        • Input
      • Mode Tracking
        • Theory
        • Input
        • Input: Tracking methods
        • Input: Selecting modes
        • Input: Convergence
      • Selecting modes
      • Thermodynamics (ideal gas)
        • Gibbs free energy change for a gas phase reaction
      • Moments of inertia
      • Partial Vibrational Spectra (PVDOS)
    • Phonons
    • (Resonance) Raman
      • Raman
      • Resonance Raman: excited-state finite lifetime
      • Resonance Raman: VG-FC
        • Theory
        • Input
    • VROA: (Resonance) vibrational Raman optical activity
      • Engine ADF
    • VCD: Vibrational Circular Dichroism
      • Atomic polar tensor (APT) model
      • Analytical VCD in ADF
  • Vibrationally resolved electronic spectra
    • AH-FC: Adiabatic Hessian Franck-Condon
      • FCF module: Franck-Condon Factors
        • Theory
        • Input
        • Result: TAPE61
      • FCF example absorption and fluorescence
      • FCF Example phosphorescence
    • VG-FC: Vertical Gradient Franck-Condon
      • Theory
        • Theory: Vibronic-Structure Tracking
        • Theory: Vibronic-Structure Refinement
        • Theory: Adiabatic excitation energy
      • Input: Vibronic-Structure all modes
      • Input: Vibronic-Structure Tracking
        • Input: Restarting VST
      • Input: Vibronic-Structure Refinement
      • Input: Excited State
      • Input: Producing the spectrum
  • Dipole moment, Polarizability, Bond orders
    • Charges, Dipole Moment, Polarizability
    • Bond orders & Molecule detection
  • Engines
    • Available engines
    • Summary of engine capabilities
    • External programs as engines
    • Toy engines
    • Engine add-ons
      • Dispersion corrections
      • Pressure
      • Non-isotropic external stress
      • Atom energies
      • Restraints
      • Wall potential
  • Utilities
    • ChemTraYzer
      • General information
      • Graphical user interface
      • Command line execution
      • Results
    • Trajectory Analysis
      • Radial Distribution Function (RDF)
        • Description
        • Options
      • Histogram
      • Autocorrelation Functions
        • Description
        • Options
      • Diffusion Coefficient
    • VCD Analysis: VCDtools
      • General Theory
      • General Coupled Oscillator Analysis
      • Available options
  • Examples
    • Geometry optimization
      • Example: Simple geometry optimization
      • Example: Two-stage geometry optimization with initial Hessian
      • Example: Periodic lattice optimization under pressure
      • Example: Phase Transition Due To External Nonuniform Stress
      • Example: Boron nitride optimization under external stress
      • Example: Graphene optimization under external stress
      • Example: Constrained optimizations
    • Transition state search
      • Example: TS search starting from initial Hessian
      • Example: PES scan and TS search for H2 on graphene
    • Nudged Elastic Band (NEB)
      • Nudged Elastic Band (NEB) Examples
        • HCN isomerization reaction with NEB
        • H2 dissociation on graphene
        • Running multiple NEB calculations using PLAMS
    • Intrinsic reaction coordinate (IRC)
      • Example: IRC for HCN
      • Example: TS and IRC for Claisen reaction
    • PES scan
      • Example: Linear transit
      • Example: 2D PES scan
    • PES Exploration
      • Example: Basin Hopping for Ar 13 cluster
      • Example: PES Exploration, Process Search for alanine with PLAMS
      • Example: PES Exploration, Binding Sites for O on Pt 111
    • Molecular dynamics
      • Example: Simple MD for H2
      • Example: MD for a box of water
      • Example: Lattice deformations in MD
    • Vibrational analysis
      • Example: Mode Refinement
      • Example: Mode Tracking
      • Example: Vibronic-Structure Tracking
    • PES point properties
      • Example: Phonons for graphene
      • Example: Phonons with isotopes
      • Example: User-defined Brillouin zone for phonon dispersion
      • Example: Elastic tensor
    • Pipe interface
      • Example: ASE calculator as a pipe worker
      • Example: AMS as a pipe worker
  • Appendices
    • Extended XYZ file format
    • Developer options
    • Symmetry
      • Schönfliess symbols and symmetry labels
      • Molecular orientation requirements
  • Required citations
    • General references
    • Feature references
      • Frequencies, IR Intensities, Raman, VCD
      • PES Exploration
  • External programs and Libraries
  • Keywords
    • Links to manual entries
    • Summary of all keywords
AMS
  • Documentation/
  • AMS/
  • Utilities

Utilities¶

  • ChemTraYzer
    • General information
    • Graphical user interface
    • Command line execution
    • Results
  • Trajectory Analysis
    • Radial Distribution Function (RDF)
    • Histogram
    • Autocorrelation Functions
    • Diffusion Coefficient
  • VCD Analysis: VCDtools
    • General Theory
    • General Coupled Oscillator Analysis
    • Available options
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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