This is a lab class which is a crash course in skills for computational physical chemistry. Click here for the syllabus. The companion github page for this class can be found at this link.
Lecture Notes
- Lecture 1 - Introduction
- Lecture 2 - Data Organiziation and Data Analysis
- Lecture 3 - Introduction to Molecular Dynamics Simulations
- Lecture 4 - Parallel Tempering and Free Energies
- Lecture 5 - Metadynamics
- Lecture 6 - Alphafold
- Lecture 7 - LAMMPS
- Lecture 8 - Introduction to Electronic Structure Calculations
- Lecture 9 - Introduction to DFT Calculations
- Lecture 10 - Introduction to Ab Initio MD and QM/MM