Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Create Jupyter notebooks with content (and, ideally, activities) for missing lectures #4

Open
2 of 8 tasks
davidlmobley opened this issue Oct 26, 2017 · 0 comments
Open
2 of 8 tasks

Comments

@davidlmobley
Copy link
Member

davidlmobley commented Oct 26, 2017

Currently, I do not have Jupyter notebooks for the following lectures, so I will need to create them (potentially from the slides), ideally also creating activities to try at the same time.

  • Energy minimization
    - [ ] Quantum mechanics
  • Solvation models (should probably update to have example OpenMM code using GBSA solvation, computing solvation free energy with radius updates)
  • Fluctuations, correlations, and error analysis (use density example and other samples from OpenMM).
  • Error analysis, part 2
  • Working with proteins (whole content for this one needs replacing, not just migration from slide format, probably to use OEBio)
  • Molecular visualization (needs updating to NOT exclusively use PyMol but also provide VMD intro)
  • Normal modes
  • Free energy calculations and the drug discovery process

Add content to solvation lecture on explicit solvent.

Please let me know if you're interested in helping with/taking ownership of content for any of these, especially if it overlaps with something you are already working on. I have slide content I could share and we could talk through what the material should cover. (cc @nathanmlim @sukanyasasmal @vtlim @bergazin )

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

1 participant