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AutoDock-GPU

  • Description

    Cuda accelerated version of AutoDock4.2.6. It leverages its embarrasingly 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

  • Citation Note

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

  • Default Versions

    Linux 64:  1.3

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