Hardware [Skaggs 482]

GPU workstations (Linux):

• Two Exxact workstations, each with 48 CPU cores and four Nvidia GTX A5500 GPUs (running Rocky v.8)
• Exxact 48 CPU core workstation with four Nvidia GTX 1080ti GPUs (running Centos 7)
• Exxact 24 CPU core workstation with three Nvidia GTX 1080 GPUs (running Centos 7)
• Exxact 24 CPU core workstation with four Nvidia GTX 2080ti GPUs (running Centos 7)
• Newton GPU cluster (umt.edu) with two GPU nodes, each with four Nvidia GTX 1080 GPUs (Centos 8)

Software [Skaggs 482]

• • Amber22, AmberTools23 for molecular dynamics
  • RELION v.3.1 for cryo-EM structure determination and optimization
  • YASARA and Flare for small molecule docking
  • Gaussian16 and GaussView6 for quantum mechanics calculations
  • NAMD for molecular dynamics
  • VMD to visualize molecular dynamics trajectories
  • PyMol to make pretty pictures
  • Chimera for small molecule design and minimization
  • FLARE for calculation of ligand affinity for proteins

   

  The full MCCF resource list can be downloaded here