Coding in Chemistry

Teaching material for the course Coding in Chemistry (Sergio Rampino, University of Padua).

Authors: Sergio Rampino, Erwan Privat.

Note that this is a working-in-progress repository: draft, messy, unfinished sections may appear from time to time. Final polishing is planned for late December 2025.

Setup:

• bash (or bash-like) shell
• Git
  • For windows you can use Git for Windows that comes with both Git and bash.
• Vim text editor (gVim for Windows)
• gfortran compiler
• gnuplot
• VMD

Contents

• breviary.md -- Basic usage of the above software
• verlet/ -- Write a program for calculating classical trajectories of molecular systems solving Newton's equation through the Verlet algorithm
• cda/ -- Write a program for performing charge-displacement (CD) analysis of an electron charge redistribution