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  • OpenFF Toolkit 0.16.9+d20250429 documentation
  • Open Force Field Toolkit
Open Force Field Toolkit
openff-toolkit

OpenFF Toolkit 0.16.9+d20250429 documentation

openff-toolkit

Getting started

  • Installation
  • Examples using SMIRNOFF with the toolkit
  • Release History
  • Frequently Asked Questions (FAQ)

Using the toolkit

  • Core concepts
  • Cookbook: Every way to make a Molecule
  • Cookbook: Using PDB files with the OpenFF Toolkit
  • SMIRNOFF (SMIRks Native Open Force Field)
  • Virtual sites
  • Developing for the toolkit
  • Molecule conversion to other packages

API documentation

  • Molecular topology representations
  • Force field typing tools
  • Toolkit Wrappers and Registries
  • Utilities
  • Exceptions

Open Force Field Toolkit

A modern, extensible library for molecular mechanics force field science from the Open Force Field Initiative

Getting started

  • Installation
  • Examples using SMIRNOFF with the toolkit
  • Release History
  • Frequently Asked Questions (FAQ)

Using the toolkit

  • Core concepts
  • Cookbook: Every way to make a Molecule
  • Cookbook: Using PDB files with the OpenFF Toolkit
  • SMIRNOFF (SMIRks Native Open Force Field)
  • Virtual sites
  • Developing for the toolkit
  • Molecule conversion to other packages

API documentation

  • Molecular topology representations
  • Force field typing tools
  • Toolkit Wrappers and Registries
  • Utilities
  • Exceptions
Installation
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An Open Force Field Initiative project.