Presentation Open Access

Follow-up workshop on Bespoke Fitting

Joshua Horton

Based on polling at the OpenFF annual workshop in May 2021 [1], audience members were interested in attending a dedicated session about the upcoming infrastructure to derive and apply "bespoke" parameters to input molecules. This session was held on September 8, 2021. The first ~20 minutes is a presentation, and the next 40 minutes walks through an interactive jupyter notebook [2] showcasing the features and capabilities of the bespoke fitting workflow.

[1] https://doi.org/10.5281/zenodo.4950030

[2] https://github.com/openforcefield/2021-bespokefit-workshop/tree/2021.09.07.0

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