Difference between revisions of "How to set up a zinc22 docking run"

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== Step 1. Have a local copy of ZINC22 as 5000-molecule tarballs on your disk. ==
 
 
If you are on
 
* our cluster slurm or sge machines
 
* AWS
 
* Wynton
 
 
ZINC22 is already present. Just use it. 
 
 
* Our cluster /nfs/exd/zinc-22 (first gen). /nfs/exd/zinc-22w  (second gen, see notes)  /nfs/exd/zinc-22v (third gen)
 
* Wynton /wynton/group/bks/zinc-22,  /wynton/group/bks/zinc-22w/,  /wynton/group/bks/zinc-22v/
 
* AWS  zinc3d:///raw/,  zinc3d:///raw/zinc22w, zinc3d:///raw/zinc22v
 
 
== Step 2. Prepare a dockfiles directory as usual ==
 
 
== Step 3. Get SDI files for the tranches you want to run ==
 
 
 
== Step 4.  Get the software and set up your job ==
 
 
== Step 5.  Run the calculation, resubmitting any incomplete tranches until complete ==
 
 
== Step 6. Merge and extract mol2 files.
 
  
 +
Please see
 +
[[How_to_dock_in_DOCK3.8]]
  
 
[[Category:Docking]]
 
[[Category:Docking]]
 
[[Category:ZINC22]]
 
[[Category:ZINC22]]
 
[[Category:DOCK38]]
 
[[Category:DOCK38]]

Latest revision as of 12:15, 28 January 2021

Please see How_to_dock_in_DOCK3.8