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choderalab / yank-examples

Examples for use of YANK - getyank.org
MIT License
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minor editing of hydration example #72

Open davidlmobley opened 7 years ago

davidlmobley commented 7 years ago

The hydration example refers to binding free energies of toluene in T4 lysozyme.

jchodera commented 6 years ago

Can you point to exactly what files/lines you're talking about? I poked around but can't find what you're referring to.

I saw that one section was named binders: and tried to fix it here, but there's a bug that prevents the name solutes: from working that we're chasing down.

davidlmobley commented 6 years ago

yank-examples/examples/hydration/freesolv/README.md ; see screenshot.

yank-examples_readme_md_at_master_ _choderalab_yank-examples