Resources

Workstations:

  1. Workstation 1: 96 CPUs, 4 GPUs, 96 GB RAM, and 50 TB storage.
  2. Workstation 2: 96 CPUs, 4 GPUs, 96 GB RAM, and 10 TB storage.
  3. Workstation 3: 96 CPUs, 4 GPUs, 96 GB RAM, and 50 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 – 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.