general:
  max_concurrent: 4
  ncores: 1
  execution: local
  mol_suffixes: [_r_u, _l_u, _shape]
  input_list: shape/input.txt
  work_dir: shape-bm

scenarios:
  - name: shape-docking
    workflow:
      topoaa:
        ligand_param_fname: _ligand.param
        ligand_top_fname: _ligand.top
      rigidbody:
        sampling: 1
        ambig_fname: _ambig.tbl
        ligand_param_fname: _ligand.param
        ligand_top_fname: _ligand.top
        mol_shape_3: true
  #-----------------------------------------------
