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.