Difference between revisions of "Dock"
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==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
* HPC_DOCK_BIN - executable directory | * HPC_DOCK_BIN - executable directory | ||
* HPC_DOCK_DOC - documentation directory | * HPC_DOCK_DOC - documentation directory | ||
Revision as of 21:20, 6 December 2019
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
- 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.