Presenters:
- Danny Cole
- Finlay Clark
- Talk - Intro to OpenFF
- Notebook: Parameterising small molecules with OpenFF
- Notebook: Parameterisation, molecular dynamics, and basic trajectory analysis for a protein-ligand complex
If there are any issues with the provided cloud-hosted JupyterHub instance, or to use these notebooks outside of the workshop hours, use a Python distribution (we recommend Mambaforge) and create an environment from the provided YAML file:
$ mamba env create --file environment.yaml
$ ...
$ mamba activate openff-env- Main OpenFF docs
- See "Projects" on the left for package-specific documentation
- Ecosystem-wide examples
- SMIRNOFF specification
- Discussions - for general usage questions
Most of the material for the notebook Parameterising small molecules with OpenFF was adapted from the 2023 CCPBioSim Workshop Open Force Field Sessions created by Matt Thompson and Jeff Wagner.
Most of the material for the notebook Parameterisation, molecular dynamics, and basic trajectory analysis for a protein-ligand complex was adapted from the OpenFF toolkit showcase and the ProLIF Ligand-protein MD tutorial.