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Avogadro

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  • Install
  • Guide
  • Develop
  • Contribute
  • Teach
  • Discuss
  • GitHub
  • Bluesky
  • Mastodon

Section Navigation

User Documentation

  • Introduction
  • What’s New in Avogadro 2
  • Getting Started
  • Tools
  • Menus
  • Building Molecules
  • Building Materials
  • Optimizing Geometry
    • Enabling additional force fields
    • Geometry Constraints
    • Finding Conformers of Molecules
  • Display Types
  • Extensions
  • Tutorials
  • Guide
  • Optimizing Geometry

Optimizing Geometry#

Optimization

  • Enabling additional force fields
    • Creating an avogadro conda environment
    • Setting the Python path
  • Geometry Constraints
    • Constraints
      • Example
    • Optimizations
      • Example cont.
  • Finding Conformers of Molecules
    • Start with your molecule of interest
    • Optimize the geometry
    • Change the force field options
    • Set the conformer search options
    • Pick a search method and start the search

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Building a Supercell

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Enabling additional force fields

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