#
# Group molecule
#
mol_fix_origin_1:
  default: false
  type: boolean
  title: Fix molecule
  short: Fixes the molecule in its original position.
  long: Fixes the molecule in its original position. 
  group: 'molecule'
  explevel: expert
mol_shape_1:
  default: false
  type: boolean
  title: Is the molecule a shape?
  short: Defines a molecule as a shape.
  long: Defines a molecule as a shape, which is a collection of beads. 
  group: 'molecule'
  explevel: easy
#
# Group distance restraints
#
ambig_fname:
  default: ''
  type: file
  title: Ambiguous distance restraints filename
  short: Filename of the ambiguous distance restraints file
  long: Filename of the ambiguous distance restraints file. By default 50% of those restraints will be randomly discared. 
    This can be changed/turned off and is controlled by the randremoval and npart parameters.
    Note that this file can contain both ambiguous and unambiguous restraints.
  group: 'distance restraints'
  explevel: easy
previous_ambig:
  default: false
  type: boolean
  title: Boolean condition on the previous ambiguous distance restraints file
  short: Boolean condition on the previous ambiguous distance restraints file.
    If true, use the the restraint information coming from the previous CNS module. If false, don't use previous information.
  long: Boolean condition on the ambiguous distance restraints file.
    If true, use the restraint information coming from the previous CNS module, as long as an ambig_fname is not defined for the current module.
    If false, don't use previous information.
  group: 'distance restraints'
  explevel: expert
unambig_fname:
  default: ''
  type: file
  title: Unambiguous restraints filename
  short: Filename of the unambiguous distance restraints file
  long: Filename of the unambiguous distance restraints file. All restraints in that file will be used. 
    Note that this file can contain both ambiguous and unambiguous restraints.
  group: 'distance restraints'
  explevel: easy
hbond_fname:
  default: ''
  type: file
  title: H-bond restraints filename
  short: Filename of the hydrogen bond distance restraints file
  long: Filename of the hydrogen bond distance restraints file. Note that this file can contain any type of distance restraints. 
  group: 'distance restraints'
  explevel: easy
ambig_scale:
  default: 50
  type: integer
  min: 0
  max: 1000
  title: Force constant for ambiguous distance restraints
  short: Force constant applied to the distance restraints defined in ambig_fname.
  long: Force constant applied to the distance restraints defined in ambig_fname.
  group: 'distance restraints'
  explevel: expert
unambig_scale:
  default: 50
  type: integer
  min: 0
  max: 1000
  title: Force constant for unambiguous distance restraints
  short: Force constant applied to the distance restraints defined in unambig_fname.
  long: Force constant applied to the distance restraints defined in unambig_fname.
  group: 'distance restraints'
  explevel: expert
hbond_scale:
  default: 50
  type: integer
  min: 0
  max: 1000
  title: Force constant for hbonds distance restraints
  short: Force constant applied to the distance restraints defined in hbond_fname.
  long: Force constant applied to the distance restraints defined in hbond_fname.
  group: 'distance restraints'
  explevel: expert
randremoval:
  default: true
  type: boolean
  title: Random removal of ambiguous restraints
  short: If set to true (default) this will cause the random removal of ambiguous restraints for each model generated.
  long: If set to true (default) this will cause the random removal of ambiguous restraints for each model generated. 
    The fraction of restraints randomly removed depends on the npart parameter which defines in how many sets the restraints should be randomly split. 
    The first set will be removed. The fraction of randomly removed ambiguous restraints is thus 1/npart.
  group: 'distance restraints'
  explevel: expert
npart:
  default: 2
  type: integer
  min: 1
  max: 20
  title: Number partitions for ambiguous restraints
  short: Number of sets into which to randomly partition the ambiguous restraints. 
  long: Number of sets into which to randomly partition the ambiguous restraints. 
    The fraction of restraints randomly removed depends on the npart parameter which defines in how many sets the restraints should be randomly split. 
    The first set will be removed. The fraction of randomly removed ambiguous restraints is thus 1/npart.
  group: 'distance restraints'
  explevel: expert
contactairs:
  default: false
  type: boolean
  title: Contact restraints
  short: Contact restraints between molecules
  long: Contact restraints between molecules. These are defined as ambiguous distance restraint
    between each residue of a molecule and all residues of the other molecules with 5A from that residue.
    This can be used to restraint the contacts between the interfaces. Note that this can generate a large number of ambiguous restraints
    and slow down the computations
  group: 'distance restraints'
  explevel: expert
kcont:
  default: 1.0
  type: float
  min: 0
  max: 1000
  precision: 1
  title: Contact restraints force constant
  short: Force constant applied to the contact restraints.
  long: Force constant applied to the contact restraints.
  group: 'distance restraints'
  explevel: expert
#
# Group dihedral restraints
#
dihe_fname:
  default: ''
  type: file
  title: Dihedral angle restraints filename
  short: Filename of the Dihedral angle restraints file
  long: Filename of the Dihedral angle restraints file. 
  group: 'dihedral restraints'
  explevel: easy
dihedrals_on:
  default: false
  type: boolean
  title: Use dihedral angle restraints
  short: Turns on dihedral angle restraints.
  long: Turns on dihedral angle restraints. Those should be defined in the dihe_fname file.
  group: 'dihedral restraints'
  explevel: easy
dihedrals_scale:
  default: 200
  type: integer
  min: 0
  max: 9999
  title: Force constant for dihedral angle restraints
  short: Force constant applied to the dihedral angle restraints read from dihe_fname.
  long: Force constant applied to the dihedral angle restraints read from dihe_fname.
  group: 'dihedral restraints'
  explevel: easy
ssdihed:
  default: none
  type: string
  minchars: 0
  maxchars: 100
  choices:
    - none
    - all
    - alpha
    - alphabeta
  title: Define automatically backbone dihedral angle restraints
  short: If turned on, this option will automatically defined backbone dihedral angle restraints for the selected regions.
  long: This option allows to utomatically defined backbone dihedral angle restraints for the selected regions.
    The restraints will be defined for the phi and psi backbone dihedral angles of amino acids, with the target value taken from
    the measured angle in the input structure, and the error bound defined by the error_dih parameter.
    Those restraints can be applied to the entire structure (all), the alpha/beta secondary structure elements (alphabeta) or
    only to the alpha helical regions (alpha). Those are automatically detected based on the measured dihedral angle combinations.
  group: 'dihedral restraints'
  explevel: easy
error_dih:
  default: 10
  type: integer
  min: 0
  max: 180
  title: Force constant for backbone dihedral angle restraints
  short: Force constant for backbone dihedral angle restraints (ssdihed option)
  long: Force constant for backbone dihedral angle restraints (ssdihed option)
  group: 'dihedral restraints'
  explevel: easy
#
# Group other restraints
#
dnarest_on:
  default: false
  type: boolean
  title: Restrain the DNA conformation
  short: Automatically creates restraints to maintain the conformation of DNA/RNA
  long: "This option allows to restraint the conformation of nucleic acids based on the values from the input structures.
    The following restraints will be automatically defined:
    - single base planarity
    - sugar pucker
    - phosphate backbone diherdral angle restraints
    - Watson-Crick base pairing"
  group: 'other restraints'
  explevel: easy
#
# Group symmetry
#
sym_on:
  default: false
  type: boolean
  title: Symmetry restraints
  short: Enables symmetry restraints
  long: Enables symmetry restraints. The symmetry type (C2,C3,C4,C5,C6,S3 supported) 
    and the segments to which those apply must be defined. In addition a custom symmetry restraint file can be supplied (symrest_fname).
  group: 'symmetry'
  explevel: expert
ksym:
  default: 10.0
  type: float
  min: 0
  max: 1000
  precision: 1
  title: Force constant for symmetry restraints
  short: Force constant for symmetry restraints
  long: Force constant for symmetry restraints
  group: 'symmetry'
  explevel: expert
symtbl_fname:
  default: ''
  type: file
  title: Custom symmetry restraints filename
  short: Filename of the custom symmetry restraints file
  long: Filename of the custom symmetry restraints file. 
  group: 'symmetry'
  explevel: expert
nc2sym:
  default: 0
  type: integer
  min: 0
  max: 40
  title: Number of C2 symmetry restraints
  short: Defines the number of C2 symmetry restraints.
  long: Defines the number of C2 symmetry restraints. 
    For each, a pair of segments on which the symmetry restraint is applied will have to be defined.
    Those must all have the same length.
  group: 'symmetry'
  explevel: hidden
c2sym_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first C2 symmetry segment
  long: Residue number of first residue in the first C2 symmetry segment
  group: 'symmetry'
  explevel: expert
c2sym_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first C2 symmetry segment
  long: Residue number of last residue in the first C2 symmetry segment
  group: 'symmetry'
  explevel: expert
c2sym_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of first C2 segment
  short: Segment ID of first C2 segment
  long: Segment ID of first C2 segment
  group: 'symmetry'
  explevel: expert
c2sym_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second C2 symmetry segment
  long: Residue number of first residue in the second C2 symmetry segment
  group: 'symmetry'
  explevel: expert
c2sym_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second C2 symmetry segment
  long: Residue number of last residue in the second C2 symmetry segment
  group: 'symmetry'
  explevel: expert
c2sym_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of second C2 segment
  short: Segment ID of second C2 segment
  long: Segment ID of second C2 segment
  group: 'symmetry'
  explevel: expert
nc3sym:
  default: 0
  type: integer
  min: 0
  max: 10
  title: Number of C3 symmetry restraints
  short: Defines the number of C3 symmetry restraints.
  long: Defines the number of C3 symmetry restraints. 
    For each, three segments on which the symmetry restraint is applied will have to be defined. 
    Those must all have the same length.
  group: 'symmetry'
  explevel: hidden
c3sym_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first C3 symmetry segment
  long: Residue number of first residue in the first C3 symmetry segment
  group: 'symmetry'
  explevel: expert
c3sym_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first C3 symmetry segment
  long: Residue number of last residue in the first C3 symmetry segment
  group: 'symmetry'
  explevel: expert
c3sym_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of first C3 segment
  short: Segment ID of first C3 segment
  long: Segment ID of first C3 segment
  group: 'symmetry'
  explevel: expert
c3sym_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second C3 symmetry segment
  long: Residue number of first residue in the second C3 symmetry segment
  group: 'symmetry'
  explevel: expert
c3sym_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second C3 symmetry segment
  long: Residue number of last residue in the second C3 symmetry segment
  group: 'symmetry'
  explevel: expert
c3sym_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of second C3 segment
  short: Segment ID of second C3 segment
  long: Segment ID of second C3 segment
  group: 'symmetry'
  explevel: expert
c3sym_sta3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the third C3 symmetry segment
  long: Residue number of first residue in the third C3 symmetry segment
  group: 'symmetry'
  explevel: expert
c3sym_end3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the third C3 symmetry segment
  long: Residue number of last residue in the third C3 symmetry segment
  group: 'symmetry'
  explevel: expert
c3sym_seg3_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of third C3 segment
  short: Segment ID of third C3 segment
  long: Segment ID of third C3 segment
  group: 'symmetry'
  explevel: expert
nc4sym:
  default: 0
  type: integer
  min: 0
  max: 10
  title: Number of C4 symmetry restraints
  short: Defines the number of C4 symmetry restraints.
  long: Defines the number of C4 symmetry restraints. 
    For each, four segments on which the symmetry restraint is applied will have to be defined. 
    Those must all have the same length.
  group: 'symmetry'
  explevel: hidden
c4sym_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first C4 symmetry segment
  long: Residue number of first residue in the first C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first C4 symmetry segment
  long: Residue number of last residue in the first C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of first C4 segment
  short: Segment ID of first C4 segment
  long: Segment ID of first C4 segment
  group: 'symmetry'
  explevel: expert
c4sym_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second C4 symmetry segment
  long: Residue number of first residue in the second C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second C4 symmetry segment
  long: Residue number of last residue in the second C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of second C4 segment
  short: Segment ID of second C4 segment
  long: Segment ID of second C4 segment
  group: 'symmetry'
  explevel: expert
c4sym_sta3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the third C4 symmetry segment
  long: Residue number of first residue in the third C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_end3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the third C4 symmetry segment
  long: Residue number of last residue in the third C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_seg3_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of third C4 segment
  short: Segment ID of third C4 segment
  long: Segment ID of third C4 segment
  group: 'symmetry'
  explevel: expert
c4sym_sta4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the fourth C4 symmetry segment
  long: Residue number of first residue in the fourth C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_end4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the fourth C4 symmetry segment
  long: Residue number of last residue in the fourth C4 symmetry segment
  group: 'symmetry'
  explevel: expert
c4sym_seg4_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of fourth C4 segment
  short: Segment ID of fourth C4 segment
  long: Segment ID of fourth C4 segment
  group: 'symmetry'
  explevel: expert
nc5sym:
  default: 0
  type: integer
  min: 0
  max: 10
  title: Number of C5 symmetry restraints
  short: Defines the number of C5 symmetry restraints.
  long: Defines the number of C5 symmetry restraints. 
    For each, five segments on which the symmetry restraint is applied will have to be defined. 
    Those must all have the same length.
  group: 'symmetry'
  explevel: hidden
c5sym_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first C5 symmetry segment
  long: Residue number of first residue in the first C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first C5 symmetry segment
  long: Residue number of last residue in the first C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of first C5 segment
  short: Segment ID of first C5 segment
  long: Segment ID of first C5 segment
  group: 'symmetry'
  explevel: expert
c5sym_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second C5 symmetry segment
  long: Residue number of first residue in the second C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second C5 symmetry segment
  long: Residue number of last residue in the second C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of second C5 segment
  short: Segment ID of second C5 segment
  long: Segment ID of second C5 segment
  group: 'symmetry'
  explevel: expert
c5sym_sta3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the third C5 symmetry segment
  long: Residue number of first residue in the third C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_end3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the third C5 symmetry segment
  long: Residue number of last residue in the third C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_seg3_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of third C5 segment
  short: Segment ID of third C5 segment
  long: Segment ID of third C5 segment
  group: 'symmetry'
  explevel: expert
c5sym_sta4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the fourth C5 symmetry segment
  long: Residue number of first residue in the fourth C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_end4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the fourth C5 symmetry segment
  long: Residue number of last residue in the fourth C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_seg4_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of fourth C5 segment
  short: Segment ID of fourth C5 segment
  long: Segment ID of fourth C5 segment
  group: 'symmetry'
  explevel: expert
c5sym_sta5_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the fifth C5 symmetry segment
  long: Residue number of first residue in the fifth C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_end5_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the fifth C5 symmetry segment
  long: Residue number of last residue in the fifth C5 symmetry segment
  group: 'symmetry'
  explevel: expert
c5sym_seg5_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of fifth C5 segment
  short: Segment ID of fifth C5 segment
  long: Segment ID of fifth C5 segment
  group: 'symmetry'
  explevel: expert
nc6sym:
  default: 0
  type: integer
  min: 0
  max: 10
  title: Number of C6 symmetry restraints
  short: Defines the number of C6 symmetry restraints.
  long: Defines the number of C6 symmetry restraints. 
    For each, six segments on which the symmetry restraint is applied will have to be defined. 
    Those must all have the same length.
  group: 'symmetry'
  explevel: hidden
c6sym_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first C6 symmetry segment
  long: Residue number of first residue in the first C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first C6 symmetry segment
  long: Residue number of last residue in the first C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of first C6 segment
  short: Segment ID of first C6 segment
  long: Segment ID of first C6 segment
  group: 'symmetry'
  explevel: expert
c6sym_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second C6 symmetry segment
  long: Residue number of first residue in the second C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second C6 symmetry segment
  long: Residue number of last residue in the second C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of second C6 segment
  short: Segment ID of second C6 segment
  long: Segment ID of second C6 segment
  group: 'symmetry'
  explevel: expert
c6sym_sta3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the third C6 symmetry segment
  long: Residue number of first residue in the third C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_end3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the third C6 symmetry segment
  long: Residue number of last residue in the third C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_seg3_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of third C6 segment
  short: Segment ID of third C6 segment
  long: Segment ID of third C6 segment
  group: 'symmetry'
  explevel: expert
c6sym_sta4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the fourth C6 symmetry segment
  long: Residue number of first residue in the fourth C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_end4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the fourth C6 symmetry segment
  long: Residue number of last residue in the fourth C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_seg4_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of fourth C6 segment
  short: Segment ID of fourth C6 segment
  long: Segment ID of fourth C6 segment
  group: 'symmetry'
  explevel: expert
c6sym_sta5_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the fifth C6 symmetry segment
  long: Residue number of first residue in the fifth C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_end5_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the fifth C6 symmetry segment
  long: Residue number of last residue in the fifth C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_seg5_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of fifth C6 segment
  short: Segment ID of fifth C6 segment
  long: Segment ID of fifth C6 segment
  group: 'symmetry'
  explevel: expert
c6sym_sta6_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the sixth C6 symmetry segment
  long: Residue number of first residue in the sixth C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_end6_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the sixth C6 symmetry segment
  long: Residue number of last residue in the sixth C6 symmetry segment
  group: 'symmetry'
  explevel: expert
c6sym_seg6_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of sixth C6 segment
  short: Segment ID of sixth C6 segment
  long: Segment ID of sixth C6 segment
  group: 'symmetry'
  explevel: expert
ns3sym:
  default: 0
  type: integer
  min: 0
  max: 10
  title: Number of S3 symmetry restraints
  short: Defines the number of S3 symmetry restraints.
  long: Defines the number of S3 symmetry restraints. 
    For each, three segments on which the symmetry restraint is applied will have to be defined. 
    Those must all have the same length.
  group: 'symmetry'
  explevel: hidden
s3sym_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first S3 symmetry segment
  long: Residue number of first residue in the first S3 symmetry segment
  group: 'symmetry'
  explevel: expert
s3sym_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first S3 symmetry segment
  long: Residue number of last residue in the first S3 symmetry segment
  group: 'symmetry'
  explevel: expert
s3sym_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of first S3 segment
  short: Segment ID of first S3 segment
  long: Segment ID of first S3 segment
  group: 'symmetry'
  explevel: expert
s3sym_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second S3 symmetry segment
  long: Residue number of first residue in the second S3 symmetry segment
  group: 'symmetry'
  explevel: expert
s3sym_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second S3 symmetry segment
  long: Residue number of last residue in the second S3 symmetry segment
  group: 'symmetry'
  explevel: expert
s3sym_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of second S3 segment
  short: Segment ID of second S3 segment
  long: Segment ID of second S3 segment
  group: 'symmetry'
  explevel: expert
s3sym_sta3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the third S3 symmetry segment
  long: Residue number of first residue in the third S3 symmetry segment
  group: 'symmetry'
  explevel: expert
s3sym_end3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the third S3 symmetry segment
  long: Residue number of last residue in the third S3 symmetry segment
  group: 'symmetry'
  explevel: expert
s3sym_seg3_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 4
  title: Segment ID of third S3 segment
  short: Segment ID of third S3 segment
  long: Segment ID of third S3 segment
  group: 'symmetry'
  explevel: expert
ncs_on:
  default: false
  type: boolean
  title: Non-crystallographic symmetry restraints
  short: Non-crystallographic symmetry restraints to ensure two molecules will have the same conformation.
  long: Non-crystallographic symmetry restraints to ensure two molecules will have the same conformation.
    This does not apply any symmetry between the two molecules but rather defines restraints such as the RMSD between those is 0.
  group: 'symmetry'
  explevel: expert
kncs:
  default: 1.0
  type: float
  min: 0
  max: 1000
  precision: 1
  title: Force constant for non-crystallographic restraints
  short: Force constant for non-crystallographic restraints
  long: Force constant for non-crystallographic restraints
  group: 'symmetry'
  explevel: expert
nncs:
  default: 0
  type: integer
  min: 0
  max: 100
  title: Number of non-crystallographic symmetry restraints
  short: Number of non-crystallographic symmetry restraints (NCS).
  long: Number of non-crystallographic symmetry restraints. For each pairs of segments will have to be defined.
    Note that those must contain exactly the same residues/atom combinations.
  group: 'symmetry'
  explevel: hidden
ncs_sta1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the first NCS segment
  long: Residue number of first residue in the first NCS segment
  group: 'symmetry'
  explevel: expert
ncs_end1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the first NCS segment
  long: Residue number of last residue in the first NCS segment
  group: 'symmetry'
  explevel: expert
ncs_seg1_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 100
  title: Segment ID of first NCS segment
  short: Segment ID of first NCS segment
  long: Segment ID of first NCS segment
  group: 'symmetry'
  explevel: expert
ncs_sta2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of first residue
  short: Residue number of first residue in the second NCS segment
  long: Residue number of first residue in the second NCS segment
  group: 'symmetry'
  explevel: expert
ncs_end2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Residue number of last residue
  short: Residue number of last residue in the second NCS segment
  long: Residue number of last residue in the second NCS segment
  group: 'symmetry'
  explevel: expert
ncs_seg2_1:
  default: ''
  type: string
  minchars: 0
  maxchars: 100
  title: Segment ID of second NCS segment
  short: Segment ID of second NCS segment
  long: Segment ID of second NCS segment
  group: 'symmetry'
  explevel: expert
#
# Group scoring
#
w_air:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the distance restraint energy
  short: Weight of the distance restraints energy in the scoring function
  long: Weight of the distance restraints energy in the scoring function.
    Note that this is different from the force constants used during the calculations.
  group: 'scoring'
  explevel: expert
w_bsa:
  default: 0.0
  type: float
  min: -9999
  max: 9999
  precision: 3
  title: Weight of the buried surface area term
  short: Weight of the buried surface area term in the scoring function
  long: Weight of the buried surface area (BSA) term in the scoring function.
    Note that the BSA is only used for scoring.
  group: 'scoring'
  explevel: expert
w_cdih:
  default: 0.0
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the dihedral angle restraint energy
  short: Weight of the dihedral angle restraints energy in the scoring function
  long: Weight of the dihedral angle restraints energy in the scoring function.
    Note that this is different from the force constant used during the calculations.
  group: 'scoring'
  explevel: expert
w_dani:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the relaxation anisotropy (DANI) restraint energy
  short: Weight of the relaxation anisotropy (DANI) restraint energy
  long: Weight of the relaxation anisotropy (DANI) restraint energy
  group: 'scoring'
  explevel: hidden
w_deint:
  default: 0.0
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the interaction energy term
  short: Weight of the interaction energy term
  long: Weight of the interaction energy term calculated as the difference in total energy of the complex and of the separate components
  group: 'scoring'
  explevel: hidden
w_desolv:
  default: 1.0
  type: float
  min: -9999
  max: 9999
  precision: 3
  title: Weight of the desolvation energy term
  short: Weight of the desolvation energy term in the scoring function
  long: Weight of the desolvation energy term in the scoring function.
    Note that the desolvation energy is only used for scoring.
  group: 'scoring'
  explevel: expert
w_elec:
  default: 0.2
  type: float
  min: -9999
  max: 9999
  precision: 3
  title: Weight of the intermolecular electrostatic energy
  short: Weight of the intermolecular electrostatic energy in the scoring function
  long: Weight of the intermolecular electrostatic energy in the scoring function.
    Note that this does not affect the electostatic energy during the EM minimization.
  group: 'scoring'
  explevel: expert
w_lcc:
  default: -10000.0
  type: float
  min: -10000.0
  max: 0
  precision: 3
  title: Weight of the EM local correlation coefficient
  short: Weight of the EM local correlation coefficient
  long: Weight of the EM local correlation coefficient
  group: 'scoring'
  explevel: hidden
w_rg:
  default: 1.0
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the radius of gyration restraint energy
  short: Weight of the radius of gyration restraint energy
  long: Weight of the radius of gyration restraint energy
  group: 'scoring'
  explevel: hidden
w_sani:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the residual dipolar coupling (SANI) restraint energy
  short: Weight of the residual dipolar coupling (SANI) restraint energy
  long: Weight of the residual dipolar coupling (SANI) restraint energy
  group: 'scoring'
  explevel: hidden
w_sym:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the symmetry restraint energy
  short: Weight of the symmetry restraints energy in the scoring function
  long: Weight of the symmetry restraints energy in the scoring function.
    Note that this is different from the force constant used during the calculations.
  group: 'scoring'
  explevel: expert
w_vdw:
  default: 1.0
  type: float
  min: -9999
  max: 9999
  precision: 3
  title: Weight of the intermolecular van der Waals energy
  short: Weight of the intermolecular van der Waals energy in the scoring function
  long: Weight of the intermolecular van der Waals energy in the scoring function.
    Note that this does not affect the van der Waals energy during the EM minimization.
  group: 'scoring'
  explevel: expert
w_vean:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the residual dipolar coupling (VEAN) restraint energy
  short: Weight of the residual dipolar coupling (VEAN) restraint energy
  long: Weight of the residual dipolar coupling (VEAN) restraint energy
  group: 'scoring'
  explevel: hidden
w_xpcs:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the pseudo contact shifts (XPCS) restraint energy
  short: Weight of the pseudo contact shifts (XPCS) restraint energy
  long: Weight of the pseudo contact shifts (XPCS) restraint energy
  group: 'scoring'
  explevel: hidden
w_xrdc:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the residual dipolar coupling (XRDC) restraint energy
  short: Weight of the residual dipolar coupling (XRDC) restraint energy
  long: Weight of the residual dipolar coupling (XRDC) restraint energy
  group: 'scoring'
  explevel: hidden
w_zres:
  default: 0.1
  type: float
  min: 0
  max: 9999
  precision: 3
  title: Weight of the Z-restraining potential energy
  short: Weight of the Z-restraining potential energy
  long: Weight of the Z-restraining potential energy
  group: 'scoring'
  explevel: hidden
#
# Group force field
#
ligand_param_fname:
  default: ''
  type: file
  title: Custom ligand parameter file
  short: Ligand parameter file in CNS format
  long: Ligand parameter file in CNS format containing all force field parameters 
    (bond, angles, dihedrals, impropers, van der waals) for any ligand not supported by default by HADDOCK
  group: 'force field'
  explevel: easy
ligand_top_fname:
  default: ''
  type: file
  title: Custom ligand topology file
  short: Ligand topology file in CNS format
  long: Ligand topology file in CNS format containing the ligand topologies 
    (atoms, masses, charges, bond definitions...) for any ligand not supported by default by HADDOCK
  group: 'force field'
  explevel: easy
elecflag:
  default: true
  type: boolean
  title: Include electrostatics energy
  short: Include electrostatics energy during the calculations.
  long: Include electrostatics energy during the calculations. If set to false electrostatics will not be considered.
  group: 'force field'
  explevel: easy
dielec:
  default: cdie
  type: string
  minchars: 0
  maxchars: 4
  choices:
    - cdie
    - rdie
  title: Constant (cdie) or distance-dependent dielectric (rdie) constant.
  short: Use a constant (cdie option) or a distance-dependent dielectric (rdie) constant in the Coulomb potential.
  long: Use a constant (cdie option) or a distance-dependent dielectric (rdie) constant in the Coulomb potential.
    A distance dependent dielectric constant will effectively scale down the electrostatic energy 
    by having a 1/r**2 dependency instead of 1/r
  group: 'force field'
  explevel: expert
epsilon:
  default: 1.0
  type: float
  min: 1
  max: 78
  precision: 1
  title: Dielectric constant
  short: Dielectric constant for the electrostatic Coulomb energy term.
  long: Dielectric constant for the electrostatic Coulomb energy term.
  group: 'force field'
  explevel: expert
epsilon_cg:
  default: 10.0
  type: float
  min: 1
  max: 78
  precision: 1
  title: Dielectric constant for coarse-grained mode
  short: Dielectric constant for the electrostatic Coulomb energy term in coarse-grained mode.
  long: Dielectric constant for the electrostatic Coulomb energy term in coarse-grained mode.
  group: 'force field'
  explevel: expert
dihedflag:
  default: true
  type: boolean
  title: Use torsion angle dihedral energy term
  short: Turns on the torsion angle dihedral energy terms of the force field.
  long: Turns on the torsion angle dihedral energy terms of the force field.
  group: 'force field'
  explevel: expert
#
# Group sampling
#
sampling_factor:
  default: 1
  type: integer
  min: 1
  max: 500
  title: Sampling factor for each starting model
  short: This parameter control how many times a model will be refined.
  long: This parameter control how many times a model will be refined. For EM refinement only it does not make sense to increase it unless random removal of restraints is turned on. If not then the energy minimisation will lead to the same final conformation. 
  group: 'sampling'
  explevel: expert
max_nmodels:
  default: 50000
  type: integer
  min: 1
  max: 100000
  title: Maximum number of models to refine
  short: This parameter controls the maximum number of models to refine.
  long: This parameter controls the maximum number of models to refine.
  group: 'sampling'
  explevel: expert
nemsteps:
  default: 200
  type: integer
  min: 0
  max: 10000
  title: Number of EM steps
  short: Number of energy minimisation steps to perform.
  long: Number of energy minimisation steps to perform. Note that the effective number might be smaller if the minimisation converges earlier.
  group: 'sampling'
  explevel: expert
iniseed:
  default: 917
  type: integer
  min: 0
  max: 9999999999999999
  title: Random seed
  short: Random seed used in CNS to initialize the random seed function
  long: Random seed used in CNS to initialize the random seed function
  group: 'sampling'
  explevel: guru
keepwater:
  default: false
  type: boolean
  title: Write water molecules to output file
  short: Write water molecules if present to the output file.
  long: Write water molecules if present to the output file.
  group: 'sampling'
  explevel: guru
tolerance:
  default: 5
  type: integer
  min: 0
  max: 99
  precision: 3
  title: Failure tolerance percentage
  short: Percentage of allowed failures for a module to successfully complete
  long: Percentage of allowed failures for a module to successfully complete
  group: 'module'
  explevel: expert
log_level:
  default: quiet
  type: string
  minchars: 0
  maxchars: 100
  choices:
    - verbose
    - normal
    - quiet
  title: Log level verbosity for CNS
  short: Set the log level verbosity for CNS
  long: CNS, the computational engine used by HADDOCK can generate a lot of output
    messages. This parameter controls the verbosity of CNS (verbose, normal or quiet).
  group: module
  explevel: guru
#
# Group flexibility
#
#
# Semi-flexible segments
#
nseg1:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_1_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg2:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_2_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg3:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_3_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg4:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_4_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg5:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_5_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_5_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg6:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_6_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_6_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg7:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_7_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_7_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg8:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_8_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_8_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg9:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_9_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_9_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg10:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_10_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_10_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg11:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_11_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_11_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg12:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_12_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_12_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg13:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_13_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_13_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg14:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_14_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_14_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg15:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_15_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_15_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg16:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_16_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_16_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg17:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_17_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_17_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg18:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_18_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_18_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg19:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_19_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_19_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
nseg20:
  default: -1
  type: integer
  min: -1
  max: 1000
  title: Number of semi-flexible segments
  short: This defines the number of semi-flexible segments (-1 automatic, 0 ridig, >1 manual definition). 
  long: This parameter defines the number of semi-flexible segments for the specified molecule.
    If set to -1 then those are automatically defined based on contacts. Those can also be manually defined by defining the number of segment (nseg>=1).
    In that case the starting and ending residues of each segment must be defined. The position of atoms in regions outside the semi-flexible regions
    will have weak harmonic positional restraints during the energy minimisation. If nseg is set to 0, then the molecule will be kept ridig. 
  group: 'flexibility'
  explevel: expert
seg_sta_20_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the semi-flexible segment.
  long: Residue number defining the start of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
seg_end_20_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Ending residue number
  short: Residue number defining the end of the semi-flexible segment.
  long: Residue number defining the end of the semi-flexible segment.
  group: 'flexibility'
  explevel: expert
#
# Fully flexible segments
#
nfle:
  default: 0
  type: integer
  min: 0
  max: 1000
  title: Number of fully flexible segments
  short: This defines the number of fully flexible segments. 
  long: This parameter defines the number of fully flexible segments for all molecules.
    If >=1 then those must be defined manually with segment ID (segid) in the fle_seg_* variable, 
     followed by the starting and ending residue numbers in the fle_sta_* and fle_end_* variables.
  group: 'flexibility'
  explevel: hidden
fle_sta_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: Starting residue number
  short: Residue number defining the start of the fully flexible segment.
  long: Residue number defining the start of this (1st) fully flexible segment.
  group: 'flexibility'
  explevel: expert
fle_end_1:
  default: .nan
  type: integer
  min: -9999
  max: 9999
  title: End residue number
  short: Residue number defining the end of the fully flexible segment.
  long: Residue number defining the end of this (1st) fully flexible segment.
  group: 'flexibility'
  explevel: expert
fle_seg_1:
  default: none
  type: string 
  minchars: 1
  maxchars: 4
  title: Segment ID (segid)
  short: Segment ID of the molecule for which this flexible segment is defined.
  long: Segment ID of the molecule for which this (1st) flexible segment is defined.
  group: 'flexibility'
  explevel: expert
#
# Group interaction matrix
#
int_1_1:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_2:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_3:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_4:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_5:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_6:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_7:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_8:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_9:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_10:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_1_11:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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int_2_18:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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int_2_19:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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int_2_20:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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int_3_5:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_6:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_7:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_10:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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int_3_11:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_12:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_13:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_14:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_15:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_16:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_17:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_18:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_19:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_3_20:
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  title: Scaling factor for intermolecular energies
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  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_4_5:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_4_6:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_4_7:
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  title: Scaling factor for intermolecular energies
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  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_4_8:
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  title: Scaling factor for intermolecular energies
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  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_4_9:
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_4_10:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_11:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_12:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_13:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_14:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_15:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_4_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_5:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_6:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_7:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_8:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_9:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_10:
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  type: float
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_11:
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  type: float
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_12:
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  type: float
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_13:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_14:
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  type: float
  min: 0
  max: 1
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_15:
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  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_16:
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  type: float
  min: 0
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_17:
  default: 1.0
  type: float
  min: 0
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  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_19:
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  type: float
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_5_20:
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  type: float
  min: 0
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  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_6:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_7:
  default: 1.0
  type: float
  min: 0
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_8:
  default: 1.0
  type: float
  min: 0
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_9:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_10:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_11:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_12:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_13:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_14:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_15:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_16:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_17:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_18:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_19:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_6_20:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_7:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_8:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_9:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_10:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_11:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_12:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_13:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_14:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_15:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_16:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_17:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_18:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_19:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_8:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_9:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_7_20:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_10:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_11:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_12:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_13:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_14:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_15:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_16:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_17:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_18:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_19:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_8_20:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_11:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_12:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_13:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_14:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_15:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_16:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_17:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_18:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_19:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_9_20:
  default: 1.0
  type: float
  min: 0
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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  title: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_11_12:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
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    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_11_13:
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  title: Scaling factor for intermolecular energies
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  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_14:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_15:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_11_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_12_12:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
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int_12_13:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_14:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_15:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_12_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_13:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_14:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_15:
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  title: Scaling factor for intermolecular energies
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  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_13_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_14:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_15:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_14_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_15_15:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_15_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_15_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_15_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_15_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_15_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_16_16:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_16_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_16_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_16_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_16_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_17_17:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_17_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_17_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_17_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_18_18:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_18_19:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_18_20:
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  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_19_19:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_19_20:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden
int_20_20:
  default: 1.0
  type: float
  min: 0
  max: 1
  precision: 3
  title: Scaling factor for intermolecular energies
  short: Scaling factor for intermolecular energies
  long: Scaling factor for intermolecular energies between the two molecules. 
    This can be used for example in ensemble docking to have two molecules binding to the same site without seeing eachother.
  group: 'interaction matrix'
  explevel: hidden