GAMESS

The General Atomic and Molecular Electronic Structure System, a quantum chemistry package made by the Gordon Research Group at Iowa State University. GAMESS calculates properties of molecules by solving the Schrödinger Equation. GAMESS can calculate:

1. the location and energy of electrons (atomic and molecular orbitals)
2. energies of atoms and molecules
3. energies of transition states
4. infrared, UV-Vis, and NMR spectra.

TINKER

A molecular dynamics package from the Jay Ponder Lab. Molecular dynamics calculates how molecules move. We only have one experiment for Tinker. It can calculate:

1. how the molecules in pentane gas moves
2. the energies of molecules in pentane gas

Jupyterhub and Psi4

Analyze data and run quantum calculations in Python. A Jupyter notebook is a web interface for python code. Python can be used to analyze data, calculate statistics, or perform chemical calculations and simulations. Jupyter notebooks can be used to calculate:

1. the location and energy of electrons (atomic orbitals of Neon and molecular orbitals of H₂)
2. energies of atoms and molecules
   • Potential Energy Surface of H₂ or Helium
   • Dihedral Angle Scan of ethane or dibromoethane
   • Frequency Calculations of fluoropropanes
3. simulate an HPLC separation
4. simulate the kinetics of a reaction
5. model COVID with a simple SIR model and analyze data of infections by state or county
6. visualize molecular dynamics trajectories run in NAMD

NAMD

A molecular dynamics package from the Theoretical and Computational Biophysics Group at the University of Illinois Urbana Champaign. NAMD can be used to calculate:

1. how the molecules in gases and liquids move
2. the energies of gases and liquids
3. how solutes dissolve and interact with solvents
4. how proteins interact with ligands and solvents

External Resources for Experiments to use on ChemCompute

Many Physical Chemistry faculty and groups have created additional experiments that use ChemCompute