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Geometry, System definition
Structure and Reactivity, Molecular Dynamics
Gradients, Hessian, Stress tensor, Elasticity
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Vibrationally resolved electronic spectra
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AMSbatch
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VCD Analysis: VCDtools
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AMSbatch
Overview
Loading systems from file
Restart
AtomTyping
Command Line Tool
Python scripting
Conformers
Overview
Main Input Options
Tasks
Input molecule(s)
Engine
Generators
Conformers Equivalence
Filtering
Constraints, Restraints, Walls
Conformer Generation with Multiple Molecules
Examples
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Other input options
Trajectory Analysis
New in Trajectory Analysis-2023
Quickstart Guide
Radial Distribution Function (RDF)
Description
Atom Selecion
Options
Histogram
Autocorrelation Functions
Description
Properties
Options
Mean Square Displacement
Description
Properties
Options
AverageBinPlot
Viscosity
Diffusion Coefficient
From Velocity Autocorrelation
From Mean Square Displacement
Ionic Conductivity
VCD Analysis: VCDtools
General Theory
General Coupled Oscillator Analysis
Available options