Open Force Field Toolkit 0.6.0
  • Open Force Field Initiative
  • Open Force Field Toolkit
      • Installation
        • Installing via conda
        • Required dependencies
        • Alternative method: Single-file installer
      • Release History
        • 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
        • Style guide
        • Contributing
        • How can I become a developer?
      • 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?
      • Molecular topology representations
        • Primary objects
        • Secondary objects
      • Forcefield typing tools
        • Chemical environments
        • Forcefield typing engines
      • Utilities
        • Toolkit wrappers
        • Serialization support
        • Miscellaneous utilities
        • Structure tools
  • Page

    All modules for which code is available

    • openforcefield.topology.molecule
    • openforcefield.topology.topology
    • openforcefield.typing.chemistry.environment
    • openforcefield.typing.engines.smirnoff.forcefield
    • openforcefield.typing.engines.smirnoff.io
    • openforcefield.typing.engines.smirnoff.parameters
    • openforcefield.utils.serialization
    • openforcefield.utils.structure
    • openforcefield.utils.toolkits
    • openforcefield.utils.utils

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