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Figure 1 | Journal of Cheminformatics

Figure 1

From: Multilevel Parallelization of AutoDock 4.2

Figure 1

Workflow of mpAutoDock. mpAD4 uses an MPI-driver to distribute work to individual nodes. With grid map reuse enabled, the precomputed grid maps, receptor and docking parameter files are loaded at the node level and reused for each additional docking. An individual docking on each node can be parallelized by running multiple instances of Lamarkian Genetic Algorithm in parallel using OpenMP threads.

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