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

Authors: Mitchell, Josh A.; Wagner, Jeffrey;

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

Abstract

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

This work was supported by NIH Grant NIH R01 GM132386.

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This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
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