MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
BSD 3-Clause "New" or "Revised" License
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Incorporate things we'd cut for space reasons and edit them/polish; add version number, date #20

Closed davidlmobley closed 7 years ago

davidlmobley commented 8 years ago

After discussion with Gilson, we are working to edit and incorporate some of the material we had cut for space reasons. This provides an initial pass at incorporating the material:

davidlmobley commented 7 years ago

Remaining fixes identified by Gilson which I need to do:

Other adjustments made:

davidlmobley commented 7 years ago

That last commit should be called "Mobley edits of Gilson edits."

davidlmobley commented 7 years ago

Including additional changes: