--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: PLA15

  references: 
    "10.1021/acs.jcim.9b01171": "Kříž K.; Řezáč, J.; J. Chem. Inf. Model.2020, 60, 1453-1460"

  text: "PLA15 - protein-ligand interactions in active site model"

  method_geometry: |
    Fragments from processed PDB files

  method_energy: |
    Composite calculation with B3LYP-D3/DZVP-DFT for the whole system, with pairwise
    interactions with each fragment replaced with
    MP2-F12/cc-pVDZ-F12 + DLPNO-CCSD(T)/aug-cc-pVDZ correction (Tight DLPNO thresholds)

  units: kcal/mol

  global_setup:
    job: interaction
    geometry_setup_from_file: yes

#===============================================================================
# Items
#===============================================================================

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 10GS
  shortname: 01_10GS
  geometry: PLA15:10GS
  reference_value: -242.583
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 2CET
  shortname: 02_2CET
  geometry: PLA15:2CET
  reference_value: -247.699
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 2FVD
  shortname: 03_2FVD
  geometry: PLA15:2FVD
  reference_value: -88.726
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 2OBF
  shortname: 04_2OBF
  geometry: PLA15:2OBF
  reference_value: -199.162
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 2P4Y
  shortname: 05_2P4Y
  geometry: PLA15:2P4Y
  reference_value: -157.143
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 2VOT
  shortname: 06_2VOT
  geometry: PLA15:2VOT
  reference_value: -238.717
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 2VW5
  shortname: 07_2VW5
  geometry: PLA15:2VW5
  reference_value: -94.099
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 2XB8
  shortname: 08_2XB8
  geometry: PLA15:2XB8
  reference_value: -178.476
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 2YKI
  shortname: 09_2YKI
  geometry: PLA15:2YKI
  reference_value: -92.145
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 2ZX6
  shortname: 10_2ZX6
  geometry: PLA15:2ZX6
  reference_value: -231.047
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 3G0W
  shortname: 11_3G0W
  geometry: PLA15:3G0W
  reference_value: -66.594
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 3GNW
  shortname: 12_3GNW
  geometry: PLA15:3GNW
  reference_value: -77.382
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 3NOX
  shortname: 13_3NOX
  geometry: PLA15:3NOX
  reference_value: -244.475
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 3PE2
  shortname: 14_3PE2
  geometry: PLA15:3PE2
  reference_value: -127.532
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 4GID
  shortname: 15_4GID
  geometry: PLA15:4GID
  reference_value: -190.367
  tags: ""