README.md

Introduction to Workshop and Theories of Enhanced Sampling

Instructor/Author

Dr. Michael Shirts

• Department of Chemical and Biolgical Engineering, University of Colorado Boulder
• https://www.colorado.edu/lab/shirtsgroup/
• michael.shirts@colorado.edu

Slides

Slides are linked here

Videos

Part 1 of the lecture / worked examples

Part 2 of the lecture / worked examples

Python Code

toy_model_for_sampling.ipynb is the notebook we will use for the hands on session Monday. The notebook does not use MD packages on bridges, so can be run locally. Note that the notebook may be updated until just before the start of the workshop, so redownload when the workshop starts!