chemists do data analysis
Source: Google Scholar searches
many chemists use python
Source: Google Scholar searches
pythoninlabs
- In the process of open-sourcing all labs
- Available will be at pythoninchemistry.org
- Journal of Open Source Education paper coming soon
informal feedback
- Students appear anecdotally engaged during tutorials
- Tutorial student attached modified notebooks to help emails
time for some chemistry
chemistry background
- Molecular dynamics is a technique used to computationally probe the structure of a material
- This involves using classical motion equations to simulate atoms at a given temperature
pylj
- Open-source, python library to engage students in atomistic simulation
- MIT Licence; source code available on GitHub
- Paper in Journal of Open-Source Education, 1(2), 19. DOI: 10.21105/jose.00019
- Bath physics PDRA forked it to make pysing
Try pylj out
- Molecular dynamics - pythoninchemistry.org/pylj/md
- Monte Carlo - pythoninchemistry.org/pylj/mc
