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Supported Applications

Vina-GPU

  • Description

    a heterogeneous OpenCL implementation of AutoDock Vina.

  • Usage

    To list all executables provided by Vina-GPU, run: $ sbgrid-list vina-gpu Copy to clipboard

  • Usage Notes

    SBGrid Usage Info

    Vina-GPU requires the OpenCL file Kernel2_Opt.bin in the same directory as the simulation is running; this file can be copied from the version directory (for example, cp /programs/x86_64-linux/vina-gpu/${VINAGPU_X}/Kernel2_Opt.bin . ).

  • Installation

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

  • Primary Citation*

    S. Tang, R. Chen, M. Lin, Q. Lin, Y. Zhu, J. Ding, H. Hu, M. Ling, and J. Wu. 2022. Accelerating AutoDock Vina with GPUs. Molecules. 27(9): 3041.

    O. Trott and A. J. Olson. 2010. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 31(2): 455-461.


    • *Full citation information available through

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  2.1 (849.3 MB)

  • Other Versions

      Linux 64:

      20220525_f314354 (2.9 GB) , 20221219_500056124de80447d5766eed741234a72c41ae3e (806.5 MB)

  • Developers

    Shidi Tang, Jian-Sheng Wu

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