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Ligand binding mode clustering with PyEMMA #13

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merged 29 commits into from
Nov 11, 2017
Merged

Ligand binding mode clustering with PyEMMA #13

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576c63d
Add content to README for Python intro.
Oct 26, 2017
df2bdea
Update Lecture 1 slides, add usage info
davidlmobley Nov 1, 2017
69baa72
Update to include openforcefield in getting started
davidlmobley Nov 2, 2017
cb6b7a1
Clustering example with PyEMMA
Nov 2, 2017
8aef68c
Shrink traj file and rename
Nov 2, 2017
f6cb576
Update notebook
Nov 2, 2017
b4f0fbc
Add first pass at setting up yank hydration calculations for one of m…
davidlmobley Nov 3, 2017
b6d6537
Tweaks/debugging.
davidlmobley Nov 7, 2017
ec44999
Merge branch 'lectures' of https://github.com/MobleyLab/drug-computin…
davidlmobley Nov 7, 2017
67bd402
Add draft Jupyter notebooks which I need to go through and check/upda…
davidlmobley Nov 7, 2017
d11be40
Adjust chapter 2 to be current.
davidlmobley Nov 7, 2017
f8df839
Add some prototype materials (needing generalization) for hydration f…
davidlmobley Nov 7, 2017
872b16a
Merge pull request #14 from MobleyLab/chile_tutorial
davidlmobley Nov 7, 2017
7acbf2c
Fix broken link
davidlmobley Nov 7, 2017
fecb537
Update/make current 3rd chapter of intro.
davidlmobley Nov 7, 2017
81690d5
Add primes.py
davidlmobley Nov 8, 2017
cf415fb
Add test.py example
davidlmobley Nov 8, 2017
29029bd
Add Chapter 4.
davidlmobley Nov 8, 2017
892c7f0
Add test.py updated version
davidlmobley Nov 8, 2017
1e03424
Add program.py example
davidlmobley Nov 9, 2017
f233730
Add atom.py and test2.py examples
davidlmobley Nov 9, 2017
5310982
Finish updating Chapter 5.
davidlmobley Nov 9, 2017
39268ca
Finish updating notebooks; add table of contents stuff/organize bette…
davidlmobley Nov 9, 2017
f548aa7
Forgot to save a file last commit.
davidlmobley Nov 9, 2017
126f264
Add various slides for Lecture 1; adjust resolution and styling.
davidlmobley Nov 10, 2017
6775b99
Merge pull request #12 from MobleyLab/lectures
davidlmobley Nov 10, 2017
793ee7b
Update Jupyter notebook for Lecture 1; add HTML version.
davidlmobley Nov 10, 2017
a522f75
Merge branch 'clustering' of github.com:MobleyLab/drug-computing into…
Nov 10, 2017
98fa1fb
Add references and additional comments to code
Nov 10, 2017
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