Supported Applications
AutoDock-GPU
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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.
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Installation
Use the following command to install this title with the CLI client:$ sbgrid-cli install autodock-gpu
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Citation Note
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search, J. Chem. Theory Comput. 2021, 10.1021/acs.jctc.0c01006
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Default Versions
Linux 64:  1.5.3
OS X INTEL:  1.5.3 -
Other Versions
Linux 64:
1.3
Developers
Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Tillack