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AutoDock-GPU website  

AutoDock-GPU is developed by the Forli lab at Scripps Research. OpenCL and 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 OpenCL version was developed in collaboration with TU-Darmstadt and is able to target CPU, GPU, and FPGA architectures. 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.

Environment Modules

Run module spider AutoDock-GPU to find out what environment modules are available for this application.

System Variables

  • HPC_AUTODOCK_GPU_DIR - installation directory
  • HPC_AUTODOCK_GPU_DIR - installation directory

Job Script Examples

See the AutoDock-GPU_Job_Scripts page for AutoDock-GPU Job script examples.


If you publish research that uses AutoDock-GPU you have to cite it as follows:

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