Resources

Workstations:

  1. Workstation 1: 96 CPUs, 4 GPUs, 187 GB RAM, and 46 TB storage.
  2. Workstation 2: 96 CPUs, 4 GPUs, 92 GB RAM, and 46 TB storage.
  3. Workstation 3: 96 CPUs, 4 GPUs, 92 GB RAM, and 46 TB storage.
  4. Workstation 4: 96 CPUs, 4 GPUs, 92 GB RAM, and 46 TB storage.
  5. Workstation 5: 96 CPUs, 4 GPUs, 187 GB RAM, and 46 TB storage.
  6. Workstation 6: 96 CPUs, 4 GPUs, 92 GB RAM, and 46 TB storage.
  7. Workstation 7: 96 CPUs, 4 GPUs, 92 GB RAM, and 15 TB storage.
  8. Workstation 8: 96 CPUs, 4 GPUs, 92 GB RAM, and 37 TB storage.
  9. Workstation 9: 96 CPUs, 3 GPUs, 92 GB RAM, and 46 TB storage.
  10. Workstation 10: 96 CPUs, 4 GPUs, 187 GB RAM, and 46 TB storage.
  11. Workstation 11: 96 CPUs, 4 GPUs, 187 GB RAM, and 46 TB storage.
  12. Workstation 12: 96 CPUs, 4 GPUs, 192 GB RAM, and 51 TB storage.
  13. Workstation 13: 256 CPUs, 503 GB RAM, and 59 TB storage.
  14. Workstation 14: 256 CPUs, 503 GB RAM, and 74 TB storage.
  15. Workstation 15: 256 CPUs, 503 GB RAM, and 74 TB storage.
  16. Workstation 16: 256 CPUs, 251 GB RAM, and 46 TB storage.
  17. Workstation 17: 256 CPUs, 251 GB RAM, and 37 TB storage.
  18. Workstation 18: 256 CPUs, 502 GB RAM, and 60 TB storage.
  19. Workstation 19: 256 CPUs, 251 GB RAM, and 46 TB storage.

Michigan Tech Super Computer Facility – Superior:

  1. 3 CPU nodes with a total of 96 CPUs.

Computational Chemistry Softwares:

  1. ChemShell – for Quantum Mechanics/Molecular Mechanics calculations.
  2. Turbomole – for Quantum Mechanics calculations and analysis.
  3. Amber 16/18/20/22 – for Molecular Dynamics simulations and analysis.
  4. Gaussian 16 and Gauss View 6 – for Quantum Mechanics calculations, visualization, and analysis.
  5. CP2K – for Quantum Mechanics/Molecular Mechanics – Molecular Dynamics simulations.
  6. PLUMED – for free energy methods like Potential of Mean Force and Metadynamics.
  7. Chemcraft – for visualization and analysis of Quantum Mechanics or Quantum Mechanics/Molecular Mechanics calculations.
  8. AOMix – for analysis of Quantum Mechanics or Quantum Mechanics/Molecular Mechanics calculations.