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  • 1. Installation
  • 2. Quick Start
  • 3. GromacsWrapper Overview
  • 4. Configuration
  • 5. API documentation
    • 5.1. Gromacs core modules
      • 5.1.1. gromacs.core – Core functionality
      • 5.1.2. gromacs.config – Configuration for GromacsWrapper
      • 5.1.3. gromacs.environment – Run time modification of behaviour
      • 5.1.4. gromacs.formats – Accessing various files
      • 5.1.5. gromacs.utilities – Helper functions and classes
      • 5.1.6. analysis.collections – Handling of groups of simulation instances
      • 5.1.7. gromacs.tools – Gromacs commands classes
    • 5.2. Gromacs building blocks
  • 6. Alternatives to GromacsWrapper
GromacsWrapper
  • 5. API documentation
  • 5.1. Gromacs core modules
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5.1. Gromacs core modules

This section documents the modules, classes, and functions on which the other parts of the package rely. The information is probably mostly relevant to anyone who wants to extend the package.

  • 5.1.1. gromacs.core – Core functionality
  • 5.1.2. gromacs.config – Configuration for GromacsWrapper
  • 5.1.3. gromacs.environment – Run time modification of behaviour
  • 5.1.4. gromacs.formats – Accessing various files
  • 5.1.5. gromacs.utilities – Helper functions and classes
  • 5.1.6. analysis.collections – Handling of groups of simulation instances
  • 5.1.7. gromacs.tools – Gromacs commands classes
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© Copyright 2009-2026, The Authors of GromacsWrapper (see AUTHORS). Last updated on May 30, 2026.

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