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 () 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