Running docking 3.7: Difference between revisions
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(Created page with "To set up directories for docking using DOCK 3.7, use: setup_db2_lots.py <num_dirs> <prefix> /path/to/db2/files Then to start the docking using the queuing system sub...") |
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local_dock_atonce | local_dock_atonce | ||
However, if you have more jobs to run than CPUs, you may find this overloads and crashes your computer. | However, if you have more jobs to run than CPUs, you may find this overloads and crashes your computer. | ||
When docking is complete, you can combine the results and sort them using | |||
extract_all.py | |||
Return to [[DOCK 3.7]] | Return to [[DOCK 3.7]] | ||
[[Category:Tutorials]] | [[Category:Tutorials]] | ||
[[Category:DOCK 3.7]] | [[Category:DOCK 3.7]] | ||
Latest revision as of 17:56, 25 February 2014
To set up directories for docking using DOCK 3.7, use:
setup_db2_lots.py <num_dirs> <prefix> /path/to/db2/files
Then to start the docking using the queuing system
submit_dock
If you haven't set up SGE or other queuing system, you can still run docking on your local machine.
local_dock
If you have more free CPUs than jobs to run, you can use:
local_dock_atonce
However, if you have more jobs to run than CPUs, you may find this overloads and crashes your computer.
When docking is complete, you can combine the results and sort them using
extract_all.py
Return to DOCK 3.7