Dock
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Description
DOCK addresses the problem of "docking" molecules to each other. In general, "docking" is the identification of the low-energy binding modes of a small molecule, or ligand, within the active site of a macromolecule, or receptor, whose structure is known. A compound that interacts strongly with, or binds, a receptor associated with a disease may inhibit its function and thus act as a drug. Solving the docking problem computationally requires an accurate representation of the molecular energetics as well as an efficient algorithm to search the potential binding modes.
Required Modules
Serial
- intel
- dock
Parallel (MPI)
- intel/2020.0.166
- openmpi/4.1.5
- dock.6.11
System Variables
- HPC_DOCK_DIR - installation directory
- HPC_DOCK_BIN - executable directory
- HPC_DOCK_DOC - documentation directory
- HPC_DOCK_PARAMETERS - directory for parameters