AutoDock-GPU¶

Description¶

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.

Environment Variables¶

HPC_AUTODOCK_GPU_DIR - installation directory
HPC_AUTODOCK_GPU_BIN - executable directory

Categories¶

chemistry