Dock

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

modules documentation

Serial

intel
dock

Parallel (MPI)

intel
openmpi
dock

System Variables

HPC_DOCK_DIR - installation directory
HPC_DOCK_BIN - executable directory
HPC_DOCK_DOC - documentation directory
HPC_DOCK_PARAMETERS - directory for parameters

Configuration

See the Dock_Configuration page for DOCK configuration details.