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openforcefield / standards

A repository of the standards employed across the Open Force Field Consortium.
https://openforcefield.github.io/standards
MIT License
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docs: broken link for working with AMBER/GROMACS #66

Closed ethanholz closed 1 month ago

ethanholz commented 1 month ago

https://github.com/openforcefield/standards/blob/537749288aeacf757111abd480a89bdc0bf2fbb4/docs/standards/smirnoff.md?plain=1#L48

As seen above, the linked example for working with AMBER or GROMACS is broken. This will probably have to be updated to use the link for utilizing interchange. However, the notebook that could be used is under a different name (and the README is yet to be updated). As I see it there are two options here:

  1. Update the OpenFF docs (to include the README for the referenced example) and use the updated notebook.
  2. Reference a link to the previous docs seen above at an earlier commit. This does make it such that the docs always work but then viewers won't get the most up-to-date version of OpenFF (or the notebook).

I am open to help correct these docs or the docs for OpenFF but I would like some guidance on a route that both this repository and openff-toolkit will find useful.

j-wags commented 1 month ago

Thanks, I think your option 1 is the best way forward. Happy to approve a PR that updates the link!

(as a side note, this repo is kinda a weird place... Technically the whole SMIRNOFF document is a specification controlled by a committee, but we wrote it before we understood what a specification looks like, so it has stuff like links to particular contemporary implementations... I assume I can unilaterally approve common sense changes to it like this. This is just a history lesson it's not important to the resolution of this issue)

ethanholz commented 1 month ago

Fixed in #67, closing.