Open Force Field Toolkit 0.8.0
  • Open Force Field Initiative
  • Open Force Field Toolkit
      • Installation
        • Installing via conda
        • Required dependencies
        • Alternative method: Single-file installer
      • Release History
        • 0.8.0 - Virtual Sites
        • 0.7.2 - Bugfix and minor feature release
        • 0.7.1 - OETK2020 Compatibility and Minor Update
        • 0.7.0 - Charge Increment Model, Proper Torsion interpolation, and new Molecule methods
        • 0.6.0 - Library Charges
        • 0.5.1 - Adding the parameter coverage example notebook
        • 0.5.0 - GBSA support and quality-of-life improvements
        • 0.4.1 - Bugfix Release
        • 0.4.0 - Performance optimizations and support for SMIRNOFF 0.3 specification
        • 0.3.0 - API Improvements
        • 0.2.2 - Bugfix release
        • 0.2.1 - Bugfix release
        • 0.2.0 - Initial RDKit support
        • 0.1.0
      • 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
      • Examples using SMIRNOFF with the toolkit
        • Index of provided examples
      • Developing for the toolkit
        • Overview
        • Setting up a development environment
        • Development Process
        • Contributing
        • How can I become a developer?
        • Style guide
      • 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?
      • Molecular topology representations
        • Primary objects
        • Secondary objects
      • Forcefield typing tools
        • Chemical environments
        • Forcefield typing engines
      • Utilities
        • Toolkit wrappers
        • Serialization support
        • Miscellaneous utilities
  • Page
      • Open Force Field Toolkit
        • User Guide
        • API documentation
  • Installation »
  • Source

Open Force Field Toolkit¶

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

User Guide¶

  • Installation
  • Release History
  • The SMIRks Native Open Force Field (SMIRNOFF) specification
  • Examples using SMIRNOFF with the toolkit
  • Developing for the toolkit
  • Frequently asked questions (FAQ)

API documentation¶

  • Molecular topology representations
  • Forcefield typing tools
  • Utilities

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