AutoDock for GPUs and other accelerators, Cuda accelerated version of AutoDock4.2.6. It leverages its parallelizable LGA by processing ligand-receptor poses in parallel over multiple compute units. The Cuda version was developed in collaboration with Nvidia to run AutoDock-GPU on the Oak Ridge National Laboratory's (ORNL) Summit, and it included a batched ligand pipeline developed by Aaron Scheinberg from Jubilee Development.
InstallationUse the following command to install this title with the CLI client:
$ sbgrid-cli install autodock-gpu
Citation NoteAccelerating AutoDock4 with GPUs and Gradient-Based Local Search, J. Chem. Theory Comput. 2021, 10.1021/acs.jctc.0c01006
Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Tillack