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Computer Exercises for Computational Chemistry

Exercises will be posted here before the in class practicals:

  • Preliminaries: Connecting to the CRC, modules, fitting, Plotting, forces
  • Molecules: Using Avogadro to build molecules, minimize energies, and do conformational searching
  • Molecular Dynamics: Using OpenMD to study liquid state structure and dynamics
  • Molecular Dynamics (again): generating initial structures with Packmol
J. Daniel Gezelter, © 2025