| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| |
| |
| |
| 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 |
| |
| |
| |
| 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 |
| |
| |
| |
| 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. |
| group: 'interaction matrix' |
| explevel: hidden |
| int_1_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_1_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_1_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_1_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_1_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_1_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_1_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_1_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_1_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_2_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_3_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_4_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_5_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_5_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_5_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_5_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_5_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_5_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_5_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_5_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_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: |
| 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_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_5_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_5_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_5_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_5_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_5_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_6_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_6_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_6_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_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 |
| 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_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_9_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_10_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_10_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_10_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_10_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_10_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_10_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_10_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_10_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_10_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_10_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_10_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_11_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_11_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_11_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_11_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_11_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_11_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_11_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_11_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_11_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_11_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_12_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_12_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_12_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_12_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_12_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_12_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_12_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_12_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_12_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_13_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_13_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_13_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_13_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_13_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_13_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_13_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_13_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_14_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_14_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_14_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_14_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_14_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_14_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_14_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_15_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_15_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_15_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_15_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_15_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_15_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_16_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_16_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_16_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_16_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_16_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_17_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_17_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_17_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_17_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_18_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_18_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_18_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_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 |
|
|
