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  • General
  • Input, execution and output
  • Geometry, System definition
  • Structure and Reactivity, Molecular Dynamics
  • Gradients, Hessian, Stress tensor, Elasticity
  • Vibrational Spectroscopy
  • Vibrationally resolved electronic spectra
  • Dipole moment, Polarizability, Bond orders, Orbital Energies
  • Engines
  • Utilities
    • AMSbatch
    • AtomTyping
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    • Trajectory Analysis
    • VCD Analysis: VCDtools
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AMS Driver
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  • Utilities

UtilitiesΒΆ

  • AMSbatch
    • Overview
    • Loading systems from file
    • Restart
  • AtomTyping
    • Command Line Tool
    • Python scripting
  • Conformers
    • New in Conformers-2025
      • Overview
      • Main Input Options
      • Examples
      • References
      • Other input options
  • Trajectory Analysis
    • New in Trajectory Analysis-2025
    • New in Trajectory Analysis-2023
    • Quickstart Guide
    • Trajectory selection
    • Atom Selection
    • Convergence Check
    • Radial Distribution Function (RDF)
      • Description
      • Atom Selection
      • Options
    • Histogram
    • Autocorrelation Functions
      • Description
      • Properties
      • Options
      • Keywords
    • Mean Square Displacement
      • Description
      • Properties
      • Options
      • Keywords
    • AverageBinPlot
    • Viscosity
    • Diffusion Coefficient
      • From Velocity Autocorrelation
      • From Mean Square Displacement
    • Ionic Conductivity
  • VCD Analysis: VCDtools
    • General Theory
    • General Coupled Oscillator Analysis
    • Available options
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