Zinc22 restart wynton

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This is a temporary page describing how to use DOCK 3.8 restartable on Wynton.

  • prepare your grids as usual
  • copy from /wynton/group/bks/work/jji/p1/super
  • rename your dockfiles to dockfiles.${indockhash} where
 indockhash=$(cat INDOCK | shasum | awk '{print substr($1, 1, 12)}')
  • create sdi files for the tranches you want to run. copy and edit how4
  • update super to refer to your situation
sh super
  • this will launch dock jobs

I have used 28m and 30m cutoffs so jobs run in the fast queue. If you are willing to wait for the slower queues, you can set this number higher. e.g. 2 hours.

resubmit stage

check which done, which not done

ready to do combine?

ls -1d h*/[0-9]* > dirlist
$DOCKBASE/analysis/extract_all_blazing_fast.py dirlist extract_all.txt 30 
sort -n -k 22 extract_all.txt > extract_all.sort.uniq.txt
python getposes_blazing_faster.py ./ extract_all.txt 100 poses.mol2 test.mol2.gz