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mosdef-hub / forcefield_template

A template repo for disseminating force fields with foyer
https://github.com/mosdef-hub/foyer
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README cleanup, tutorial directory #5

Open justinGilmer opened 7 years ago

justinGilmer commented 7 years ago

Added a directory containing the previous examples.

Created a blank template including all the OpenMM definitions. Users can remove/add to these as they please

Need to add more about SMARTS however.

justinGilmer commented 7 years ago

Should we include a readme in the tutorial section for SMARTS?

Most of that is being covered in foyer's readmes. tutorial.md might not be necessary if thats the case.

Unsure what would be necessary for the documentation besides that.

ctk3b commented 7 years ago

Any updates on this? Looks like you've re-arranged it to be template + tutorial as we talked about.

What's left to do from your perspective?

Also one suggestion: adding links to the relevant openmm XML docs for each entry could be convenient.

justinGilmer commented 7 years ago

Just finishing the markdown document now.

i went through and have some graphics to show the process to test the examples and what the expected output should be.

Putting that together now.