Running ChemSTEP on CoreHPC: Revision history

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2 October 2026

30 September 2026

  • curprev 20:3320:33, 30 September 2026‎ Kholland talk contribs‎ 6,853 bytes +6,853‎ Created page with "== 1. Source Environment == <pre> source /mnt/fac/CX900007_DS1/soft/chemstep/env.sh </pre> == 2. Dock the Seed Set == Copy the <code>.sdi</code> file for the library you want to use into a directory containing your dockfiles: {| class="wikitable" ! Library !! Path |- | 22B || <code>cp -r /mnt/fac/CX900007_DS1/work/kholland/22B_seed_building/sdi ./sdi</code> |} Then dock the seed set: <pre> bash /mnt/fac/CX900007_DS1/soft/super_dock3r.sh </pre> == 3. Gather Scores f..."
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