Difference between revisions of "Running docking 3.7"

From DISI
Jump to navigation Jump to search
(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...")
 
 
Line 8: Line 8:
 
  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