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[WIP] Using cofactors example notebook#91

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atravitz merged 6 commits into
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cofactors
Jan 26, 2026
Merged

[WIP] Using cofactors example notebook#91
atravitz merged 6 commits into
mainfrom
cofactors

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@IAlibay

@IAlibay IAlibay commented Dec 11, 2023

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This probably needs to be a cookbook instead - pinging @dwhswenson and @hannahbaumann for thoughts here.

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Binder 👈 Launch a binder notebook on branch OpenFreeEnergy/ExampleNotebooks/cofactors

@hannahbaumann

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I like this! How do people usually find out that an example notebook for a specific problem exists? If it's easier to find the cookbook, it might be good adding that as well?

@richardjgowers richardjgowers left a comment

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notebook is good except for the manual charge generation which takes a long while to complete. I understand the reason for this, but to make the notebook flow interactively could we instead save sdfs with partial charges pre-calculated and use these. Then keep the cell for partial charge generation behind a if False: branch so people can opt into it / see how it's done.

@jthorton

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@IAlibay would you like me to take over this? I think this would be great to add as a cookbook!

@IAlibay

IAlibay commented Oct 25, 2024

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@jthorton please do!

@jthorton jthorton assigned jthorton and unassigned richardjgowers Oct 25, 2024
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@atravitz atravitz merged commit 7484c5a into main Jan 26, 2026
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@atravitz atravitz deleted the cofactors branch January 26, 2026 17:39
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Showcase: Document possible options in mapping Showcase: Write proper introduction to showcase notebook

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