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Update (and expand) notebooks for lectures #5

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davidlmobley opened this issue Oct 26, 2017 · 0 comments
Open
5 of 10 tasks

Update (and expand) notebooks for lectures #5

davidlmobley opened this issue Oct 26, 2017 · 0 comments

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@davidlmobley
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davidlmobley commented Oct 26, 2017 •
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The notebooks and worked examples for lectures need updating, particularly, these cases:

  • Python, Linux, and vi(m)
  • 3D structure and shape methods (Modernize 3D structure/shape notebook and supporting materials #25 )
  • Molecular dynamics (MD) -- currently I only have a "sandbox" for use in class and lecture material is still just slides
  • Monte Carlo (MC) -- currently I have a "sandbox" for use in class and lecture material is still just slides
  • Library searching -- currently I have a sandbox; rest of material is still just slides.
  • Ligand-based design -- currently I have a sandbox; the rest of the material is still just slides.
  • Physical property estimation
  • Docking; slides have most of the material
  • OpenMM, MDTraj, clustering and visualization: Probably should be updated/extended to use examples from @nathanmlim 's work on BLUES
  • Mixture simulations

(I have a separate issue for the lectures which do not yet have any notebooks, #4 ).
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