OpenFF Toolkit
0.9.2+0.g7c3dfbae.dirty
- Open Force Field Initiative
-
OpenFF Toolkit
- Installation
- Examples using SMIRNOFF with the toolkit
- Release History
- 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
openforcefieldreference implementation - Version history
- Virtual sites
- Developing for the toolkit
- Page
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