general:
  max_concurrent: 4 # How many should be executed at the same time
  ncores: 2 # How many cores should each run take
  execution: local # slurm
  mol_suffixes: [_r_u, _l_u, _x_u]
  input_list: docking/input_list.txt
  work_dir: ../bm-goes-here

scenarios:
  - name: true-interface
    workflow:
      topoaa:
        autohis: true
      rigidbody:
        sampling: 5
        ambig_fname: _ti.tbl
        unambig_fname: _unambig.tbl
        ligand_top_fname: _ligand.top
        ligand_param_fname: _ligand.param
      seletop:
        select: 2
      flexref:
        ambig_fname: _ti.tbl
        unambig_fname: _unambig.tbl
        ligand_top_fname: _ligand.top
        ligand_param_fname: _ligand.param
      emref:
      caprieval:
        reference_fname: _ref.pdb

  - name: center-of-mass
    workflow:
      topoaa:
        autohis: true
      rigidbody:
        sampling: 5
        cmrest: true

  - name: random-restraints
    workflow:
      topoaa:
      rigidbody:
        sampling: 5
        ranair: true
