BespokeFit showcase - 5th Open Force Field Workshop (2022)

The "BespokeFit Showcase" follow up workshop to the 5th Open Force Field Workshop, presented by Josh Mitchell of OpenFF.

An example session on using BespokeFit and incorporating it into your workflows. BespokeFit is an OpenFF package for automatically optimising torsion parameters for arbitrary small molecules. We present a worked example taking a ligand through optimization and simulation

This workshop was recorded on the 19th and 25th of October 2022 and has been edited down to size. We'd love to hear your thoughts on whether this editing improves your viewing experience!

The materials to run this workshop can alternatively be downloaded here: https://gist.github.com/Yoshanuikabundi/2860cf864ed1658ceec466bfb599e3fe

The video is also available on YouTube: https://youtu.be/jI1t7QGir98

To run, first install Conda, then download the materials, and finally follow the instructions in README.md. Alternatively, the notebook can be followed and executed online on Binder: https://mybinder.org/v2/gist/Yoshanuikabundi/2860cf864ed1658ceec466bfb599e3fe/HEAD