OpenFF Toolkit 0.9.2+13.g68aea955.dirty
  • Open Force Field Initiative
  • OpenFF Toolkit
      • Installation
        • Installing via conda
        • Required dependencies
        • Alternative method: Single-file installer
      • Examples using SMIRNOFF with the toolkit
        • Index of provided examples
      • Release History
        • Current Development
        • 0.9.2 Minor feature and bugfix release
      • Frequently asked questions (FAQ)
        • Input files for applying SMIRNOFF parameters
        • Can I use an AMBER (or GROMACS) topology/coordinate file as a starting point for applying a SMIRNOFF force field?
        • What about starting from a PDB file?
        • What do you recommend as a starting point?
        • My conda installation of the toolkit doesn’t appear to work. What should I try next?
        • The partial charges generated by the toolkit don’t seem to depend on the molecule’s conformation! Is this a bug?
      • Core concepts
      • The SMIRks Native Open Force Field (SMIRNOFF) specification
        • Authors and acknowledgments
        • Representations and encodings
        • Reference implementation
        • Support for molecular simulation packages
        • Basic structure
        • Units
        • SMIRNOFF independently applies parameters to each class of potential energy terms
        • Partial charge and electrostatics models
        • Parameter sections
        • Advanced features
        • The openforcefield reference implementation
        • Version history
      • Virtual sites
        • Support for the SMIRNOFF VirtualSite tag
      • Developing for the toolkit
        • Overview
        • Modular design features
        • Contributing
        • Supported Python versions
      • Molecular topology representations
        • Primary objects
        • Secondary objects
      • Force field typing tools
        • Chemical environments
        • Force field typing engines
      • Utilities
        • Toolkit wrappers
        • Serialization support
        • Collections
        • Miscellaneous utilities
  • Page
      • Open Force Field Toolkit
        • Getting started
        • Using the toolkit
        • API documentation
  • Installation »
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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
  • The SMIRks Native Open Force Field (SMIRNOFF) specification
  • Virtual sites
  • Developing for the toolkit

API documentation¶

  • Molecular topology representations
  • Force field typing tools
  • Utilities

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