OpenFF Toolkit 0.12.0+11.g5a7bafb8.dirty documentation logo
  • Open Force Field Toolkit
Open Force Field Toolkit
openff-toolkit Open Force Field Initiative logo

OpenFF Toolkit 0.12.0+11.g5a7bafb8.dirty documentation

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
  • 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
  • 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
  • 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
  • Utilities
  • Exceptions
Installation
© Copyright 2016-2021 Open Force Field Initiative.
Created using Sphinx 4.5.0. and the Open Force Field Sphinx theme

An Open Force Field Initiative project.