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Supported Applications

AutoDock-GPU

  • Description

    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.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install autodock-gpu Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Citation Note

    Accelerating AutoDock4 with GPUs and Gradient-Based Local Search, J. Chem. Theory Comput. 2021, 10.1021/acs.jctc.0c01006

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  1.5.3 (101.4 MB)
    OS X INTEL:  1.5.3 (54.0 MB)

  • Other Versions

      Linux 64:

      1.3 (62.8 MB)

    • OS X INTEL:

  • Developers

    Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Tillack

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