Equipment

Hardware


GPU workstations (Linux):
  • Exxact 48 CPU core workstation with three Nvidia GTX 1080ti GPUs (running Centos 7)
  • Exxact 24 CPU core workstation with four Nvidia GTX 1080 GPUs (running Centos 7)
  • Exxact 24 CPU core workstation with four Nvidia GTX 1080 GPUs (running Centos 7)

16 core workstation with Nvidia GTX 980ti and 750ti GPUs (running Debian 8)

Newton GPU cluster (newton.umt.edu)
  • Two GPU nodes each with four Nvidia GTX 1080 GPUs (Centos 7)

Windows CPU workstation running Windows 7

Linux CPU workstation running Debian 8

Software

  • Amber18, AmberTools18 for molecular dynamics
  • Gold (suite vs. 5) and Hermes for small molecule docking
  • Gaussian09 and GaussView5 for quantum mechanics calculations
  • NAMD for molecular dynamics
  • Discovery Studio protein/ligand visualizer
  • VMD to visualize molecular dynamics trajectories
  • PyMol to make pretty pictures
  • Chimera for small molecule design and minimization