Open Force Field Toolkit
0.8.0
- Open Force Field Initiative
-
Open Force Field Toolkit
- Installation
- 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
openforcefieldreference implementation - Version history
- Examples using SMIRNOFF with the toolkit
- Developing for the toolkit
- 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?
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