| |
| |
| |
| 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 |
| cmrest: |
| default: false |
| type: boolean |
| title: Center of mass restraints |
| short: Automatically defines distance restraints between the geometric center of the various molecules. |
| long: When turned on, this option will automatically define center of mass restraints between the various molecules. |
| This allows HADDOCK to operate in ab-initio mode in the absence of any other restraints. But those restraints can also |
| be combined with other restraints to ensure more compact solutions. The distance restraints are defined between the |
| geometrical centers of the various molecules (calculated on CA atoms for proteins (BB in case of Martini coarse-grained |
| molecules) and N1 atoms for nucleic acids. For small ligands, all atoms will be used to define the geometric center. |
| The upper limit distance is automatically calculated based on the dimension of the molecules (see cmtight description). |
| group: 'distance restraints' |
| explevel: expert |
| cmtight: |
| default: true |
| type: boolean |
| title: Center of mass restraint tightness |
| short: Defines the upper distance limit based on the sum of the average dimension of the two molecule, |
| if cmtight=false all three dimensions are used, if set to true the shortest two only are used, |
| resulting in tighter distance restraints. |
| long: This parameter controls how the upper limit distance is defined for the center of mass restraints between molecules. |
| Each molecule is oriented along its principle components and the x,y and z dimensions are calculated. |
| If cmtight=true, the molecule distance (size) is set to the average of its smallest two half dimensions. |
| If cmtight=false, the molecule distance (size) is set to the average of its three half dimensions.. |
| In case of DNA or small ligands the molecule distance (size) is set to 0. |
| The effective upper distance limit for the center or mass distance restraint is the sum of the two molecule distances. |
| group: 'distance restraints' |
| explevel: expert |
| kcm: |
| default: 1.0 |
| type: float |
| min: 0 |
| max: 1000 |
| precision: 1 |
| title: Center of mass restraints force constant |
| short: Force constant applied to the center of mass restraints |
| long: Force constant applied to the center of mass 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 MD refinement. |
| 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 MD refinement. |
| 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 |
| 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. |
| 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 |
| solvent: |
| default: water |
| type: string |
| minchars: 1 |
| maxchars: 50 |
| choices: |
| - water |
| - dmso |
| - none |
| title: Solvent |
| short: Solvent to use during the short MD refinement |
| long: Solvent to use during the short MD refinement. Water and DMSO are supported. |
| A solvent shell is generated by shifting pre-equilibrated boxes around the complex. |
| For water an 8A water shell is generated and for DMSO a 12.5A shell. |
| To perform MD without solvent, set solvent to none. |
| group: '' |
| explevel: easy |
| 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 in the various EM stages of this refinement protocol. |
| Note that the effective number might be smaller if the minimisation converges earlier. |
| group: 'sampling' |
| explevel: expert |
| timestep: |
| default: 0.002 |
| type: float |
| min: 0.0005 |
| max: 0.004 |
| precision: 4 |
| title: MD integrating time step |
| short: Integration time step for the molecular dynamics. |
| long: Integration time step for the molecular dynamics. |
| group: 'sampling' |
| explevel: guru |
| waterheatsteps: |
| default: 100 |
| type: integer |
| min: 0 |
| max: 10000 |
| title: Number of MD steps for the heating |
| short: Number of MD steps for the heating phase. |
| long: Number of MD steps for the heating phase. The heating consists of three successive |
| short molecular dynamics simluations at 100, 200 and 300 Kelvin. |
| group: 'sampling' |
| explevel: expert |
| watersteps: |
| default: 1250 |
| type: integer |
| min: 0 |
| max: 100000 |
| title: Number of MD steps at 300K. |
| short: Number of MD steps for 300K simulation. |
| long: Number of MD steps for 300K simulation. This is the sampling state of the refinement. |
| group: 'sampling' |
| explevel: expert |
| watercoolsteps: |
| default: 500 |
| type: integer |
| min: 0 |
| max: 10000 |
| title: Number of MD steps for the cooling |
| short: Number of MD steps for the cooling phase. |
| long: Number of MD steps for the cooling phase. The cooling consists of three successive |
| short molecular dynamics simluations at 300, 200 and 100 Kelvin. |
| 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 |
|
|
