Dock

Description

DOCK website  

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

Serial

• intel
• openmpi
• dock

System Variables

• HPC_{{#uppercase:DOCK}}_DIR - installation directory
• HPC_DOCK_BIN - executable directory
• HPC_DOCK_DOC - documentation directory

PBS Script Examples

See the Dock_PBS page for DOCK PBS script examples.