Py scripts for 1d harmonic oscillator and diatomic vibrational spectrum.
Forms an assignment for graduate students that I have used in the past. Step-by-step details are given in Assignment.pdf.
1d_MD.py, input.dat # starting point, harmonic oscillator, integrates with Euler
These scripts represent the intermediate steps in the assignment, and can be used to check your progress.
1d_MD_verlet.py # addition of velocity Verlet integration
morse_pes.py # script to fit Morse potential to pes
1d_MD_verlet_pes_simple.py # simplest Morse pes script for students
1d_MD_verlet_pes.py # Morse pes with nicer inputs