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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

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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.

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Home > Documentation

Navigate to
  • Documentation
  • Tutorials
  • Installation
  • Keywords Index
  • General
    • Overview
    • What’s new in the AMS2019 driver?
    • Motivation and progress
    • Input, execution and output
  • System definition
    • System geometry
    • Additional system properties
    • Restoring a system from disk
  • Exploring the PES: Tasks
    • Single point calculations
    • Geometry optimization
      • Constrained optimization
      • Optimization methods
        • Quasi-Newton
        • FIRE
        • SCMGO
        • Conjugate gradients
      • Troubleshooting
        • Failure to converge
        • Restarting a geometry optimization
    • Transition state search
    • PES scan
      • Troubleshooting
    • Intrinsic Reaction Coordinate (IRC) Scan
      • Method details
      • Input
      • Output
    • Molecular dynamics
      • General
      • (Re-)Starting a simulation
      • Thermostats and barostats
        • Temperature and pressure regimes
      • Trajectory sampling and output
      • Molecule Gun: adding molecules during simulation
      • Removing molecules during simulation
      • The PLUMED library support in AMS
      • Collective Variable-driven HyperDynamics (CVHD)
      • Non-equilibrium MD (NEMD): heat exchange
    • Vibrational analysis
      • Full analysis
      • Mode selective analysis
        • Mode Scanning
        • Mode Refinement
        • Mode Tracking
        • Selecting modes
    • Grand Canonical Monte Carlo (GCMC)
      • General info
      • Method Details
      • Input
      • Output
  • PES point properties
    • Nuclear gradients and stress tensor
    • Hessian and normal modes of vibration
      • Thermodynamics (ideal gas)
      • Partial Vibrational Spectra (PVDOS)
    • Elastic tensor
    • Phonons
    • Numerical differentiation options
  • Engines
    • Available engines
    • External programs as engines
    • Toy engines
  • Technical topics
    • Input syntax
      • General remarks on input structure and parsing
      • Keys
      • Blocks
      • Units
    • Double parallelism
    • Running AMS on compute clusters
    • Python interface
  • Examples
    • Geometry optimization
      • Example: Simple geometry optimization
      • Example: Two-stage geometry optimization with initial Hessian
      • Example: Periodic lattice optimization under pressure
      • Example: Constrained optimizations
    • Transition state search
      • Example: TS search starting from initial Hessian
      • Example: PES scan and TS search for H2 on graphene
    • Intrinsic reaction coordinate (IRC)
      • Example: IRC for HCN
      • Example: TS and IRC for Claisen reaction
    • PES scan
      • Example: Linear transit
      • Example: 2D PES scan
    • Molecular dynamics
      • Example: Simple MD for H2
      • Example: MD for a box of water
    • Vibrational analysis
      • Example: Mode Refinement
      • Example: Mode Tracking
    • PES point properties
      • Example: Phonons for graphene
      • Example: Phonons with isotopes
      • Example: Elastic tensor
  • Appendices
    • Environment variables
    • Extended XYZ file format
    • Developer options
  • Required citations
    • General references
    • Feature references
      • Vibrational analysis
        • Mode tracking
        • Mode refinement
  • References
    • External programs and libraries
  • Keywords
    • Links to manual entries
    • Summary of all keywords
AMS
  • Documentation/
  • AMS/
  • AMS Manual 2019

AMS Manual 2019¶

  • (PDF) AMS Manual

Table of Contents:

  • General
    • Overview
    • What’s new in the AMS2019 driver?
    • Motivation and progress
    • Input, execution and output
  • System definition
    • System geometry
    • Additional system properties
    • Restoring a system from disk
  • Exploring the PES: Tasks
    • Single point calculations
    • Geometry optimization
    • Transition state search
    • PES scan
    • Intrinsic Reaction Coordinate (IRC) Scan
    • Molecular dynamics
    • Vibrational analysis
    • Grand Canonical Monte Carlo (GCMC)
  • PES point properties
    • Nuclear gradients and stress tensor
    • Hessian and normal modes of vibration
    • Elastic tensor
    • Phonons
    • Numerical differentiation options
  • Engines
    • Available engines
    • External programs as engines
    • Toy engines
  • Technical topics
    • Input syntax
    • Double parallelism
    • Running AMS on compute clusters
    • Python interface
  • Examples
    • Geometry optimization
    • Transition state search
    • Intrinsic reaction coordinate (IRC)
    • PES scan
    • Molecular dynamics
    • Vibrational analysis
    • PES point properties
  • Appendices
    • Environment variables
    • Extended XYZ file format
    • Developer options
  • Required citations
    • General references
    • Feature references
  • References
    • External programs and libraries
  • Keywords
    • Links to manual entries
    • Summary of all keywords
  • Index
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
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