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

Jump to: navigation, search
(first version.)
Line 1: Line 1:
== 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
* 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

Latest revision as of 12:15, 28 January 2021

Please see How_to_dock_in_DOCK3.8