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\uD83D\uDDD3 Date

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Item

Notes

Updates from MolSSI

Infrastructure advances


Throughput status

  1. OpenFF Protein Capped 3-mer Backbones v1.0

    • Opts: 262844 → 264954 → 277295

    • TDs: 5 → 6 → 6

  2. RNA Single Point Dataset v1.0

    • default: 8864 → 8868 (100 errors)

    • wb97m-d3bj/def2-tzvppd: 3468 → 4209 (280 errors)

  3. SPICE sets: almost done

    1. PB still needs to debug the MBIS failure for Iodine with openff-default

User questions/issues

Science support needs

✅ Action items

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⤴ Decisions

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