; Set combination rules for NB parameters and fudge factors     for 14 interactions

[ defaults ]
; NBFUNC    COMB-RULE       GEN-PAIRS  FUDGELJ      FUDGEQQ
1           2               YES        0.5000       0.8333


; Atomic types, masses and charges (au) are defined below
; N.B.: use maxwarn 100 to ignore 'Overriding atomtypes'  
; N.B: SIGMA is in nm and EPSILON in kj mol-1             

[ atomtypes ]
;NAME   AT.NUM  MASS     CHARGE  PTYPE  SIGMA   EPSILON
ca         6    12.010    -0.097   A     0.3315   0.4134
h4         1     1.008     0.161   A     0.2536   0.0674
ca         6    12.010    -0.097   A     0.3315   0.4134
h4         1     1.008     0.161   A     0.2536   0.0674
ca         6    12.010    -0.098   A     0.3315   0.4134
h4         1     1.008     0.160   A     0.2536   0.0674
ca         6    12.010    -0.098   A     0.3315   0.4134
h4         1     1.008     0.160   A     0.2536   0.0674
c3         6    12.010    -0.015   A     0.3398   0.4510
h1         1     1.008     0.112   A     0.2422   0.0870
h1         1     1.008     0.112   A     0.2422   0.0870
c3         6    12.010    -0.091   A     0.3398   0.4510
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
c3         6    12.010    -0.090   A     0.3398   0.4510
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
c3         6    12.010    -0.091   A     0.3398   0.4510
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
c3         6    12.010    -0.015   A     0.3398   0.4510
h1         1     1.008     0.112   A     0.2422   0.0870
h1         1     1.008     0.112   A     0.2422   0.0870
c3         6    12.010    -0.090   A     0.3398   0.4510
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
h2         1     1.008     0.109   A     0.2244   0.0870
c3         6    12.010    -0.092   A     0.3398   0.4510
h1         1     1.008     0.105   A     0.2422   0.0870
h1         1     1.008     0.105   A     0.2422   0.0870
h1         1     1.008     0.105   A     0.2422   0.0870
c3         6    12.010    -0.090   A     0.3398   0.4510
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
h1         1     1.008     0.104   A     0.2422   0.0870
ca         6    12.010    -0.123   A     0.3315   0.4134
ca         6    12.010    -0.123   A     0.3315   0.4134
n4         7    14.010     0.106   A     0.2500  16.2122
n4         7    14.010     0.106   A     0.2500  16.2122


; Molecule topology/parameters starts below
[ moleculetype ]
; Name               nrexcl
  name-p                  3 


; Atomic types, pdb names  and groups are defined below

[ atoms ]
;AT.NUM   TYPE   RESID   RESNAME PDB-NAME  IGRP    CHRGE    MASS
     1     ca       1      LIG     c01      1    -0.0965    12.0100
     2     h4       1      LIG     h01      1     0.1614     1.0080
     3     ca       1      LIG     c02      2    -0.0968    12.0100
     4     h4       1      LIG     h02      2     0.1611     1.0080
     5     ca       1      LIG     c03      3    -0.0984    12.0100
     6     h4       1      LIG     h03      3     0.1602     1.0080
     7     ca       1      LIG     c04      4    -0.0984    12.0100
     8     h4       1      LIG     h04      4     0.1603     1.0080
     9     c3       1      LIG     c05      5    -0.0145    12.0100
    10     h1       1      LIG     h05      5     0.1123     1.0080
    11     h1       1      LIG     h06      5     0.1123     1.0080
    12     c3       1      LIG     c06      6    -0.0909    12.0100
    13     h1       1      LIG     h07      6     0.1043     1.0080
    14     h1       1      LIG     h08      6     0.1043     1.0080
    15     h1       1      LIG     h09      6     0.1043     1.0080
    16     c3       1      LIG     c07      7    -0.0898    12.0100
    17     h2       1      LIG     h10      7     0.1088     1.0080
    18     h2       1      LIG     h11      7     0.1088     1.0080
    19     h2       1      LIG     h12      7     0.1088     1.0080
    20     c3       1      LIG     c08      8    -0.0913    12.0100
    21     h1       1      LIG     h13      8     0.1043     1.0080
    22     h1       1      LIG     h14      8     0.1043     1.0080
    23     h1       1      LIG     h15      8     0.1043     1.0080
    24     c3       1      LIG     c09      9    -0.0146    12.0100
    25     h1       1      LIG     h16      9     0.1120     1.0080
    26     h1       1      LIG     h17      9     0.1120     1.0080
    27     c3       1      LIG     c10     10    -0.0899    12.0100
    28     h2       1      LIG     h18     10     0.1088     1.0080
    29     h2       1      LIG     h19     10     0.1088     1.0080
    30     h2       1      LIG     h20     10     0.1088     1.0080
    31     c3       1      LIG     c11     11    -0.0916    12.0100
    32     h1       1      LIG     h21     11     0.1045     1.0080
    33     h1       1      LIG     h22     11     0.1045     1.0080
    34     h1       1      LIG     h23     11     0.1045     1.0080
    35     c3       1      LIG     c12     12    -0.0904    12.0100
    36     h1       1      LIG     h24     12     0.1043     1.0080
    37     h1       1      LIG     h25     12     0.1043     1.0080
    38     h1       1      LIG     h26     12     0.1043     1.0080
    39     ca       1      LIG     c13     13    -0.1227    12.0100
    40     ca       1      LIG     c14     14    -0.1230    12.0100
    41     n4       1      LIG     n15     15     0.1061    14.0100
    42     n4       1      LIG     n16     16     0.1060    14.0100


; Stretching parameters are defined below

[ bonds ]
;   I1    I2  TYPE      r0(nm)   K(kJ/nm^2/mol) 
     1     2     1      0.1089     163238.761
     1     3     1      0.1398     158393.689
     1    39     1      0.1398     158393.689
     3     4     1      0.1089     163238.761
     3    40     1      0.1398     158393.689
     5     6     1      0.1089     163238.761
     5     7     1      0.1398     158393.689
     5    39     1      0.1398     158393.689
     7     8     1      0.1089     163238.761
     7    40     1      0.1398     158393.689
     9    10     1      0.1097     157284.929
     9    11     1      0.1097     157284.929
     9    39     1      0.1516     104733.888
     9    41     1      0.1511      93127.472
    12    13     1      0.1097     157284.929
    12    14     1      0.1097     157284.929
    12    15     1      0.1097     157284.929
    12    41     1      0.1511      93127.472
    16    17     1      0.1096     157874.873
    16    18     1      0.1096     157874.873
    16    19     1      0.1096     157874.873
    16    41     1      0.1511      93127.472
    20    21     1      0.1097     157284.929
    20    22     1      0.1097     157284.929
    20    23     1      0.1097     157284.929
    20    41     1      0.1511      93127.472
    24    25     1      0.1097     157284.929
    24    26     1      0.1097     157284.929
    24    40     1      0.1516     104733.888
    24    42     1      0.1511      93127.472
    27    28     1      0.1096     157874.873
    27    29     1      0.1096     157874.873
    27    30     1      0.1096     157874.873
    27    42     1      0.1511      93127.472
    31    32     1      0.1097     157284.929
    31    33     1      0.1097     157284.929
    31    34     1      0.1097     157284.929
    31    42     1      0.1511      93127.472
    35    36     1      0.1097     157284.929
    35    37     1      0.1097     157284.929
    35    38     1      0.1097     157284.929
    35    42     1      0.1511      93127.472


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1     3     4     1      120.34      203.17922
     1     3    40     1      120.02      287.72113
     1    39     5     1      120.02      287.72113
     1    39     9     1      120.77      274.39927
     2     1     3     1      120.34      203.17922
     2     1    39     1      120.34      203.17922
     3     1    39     1      120.02      287.72113
     3    40     7     1      120.02      287.72113
     3    40    24     1      120.77      274.39927
     4     3    40     1      120.34      203.17922
     5     7     8     1      120.34      203.17922
     5     7    40     1      120.02      287.72113
     5    39     9     1      120.77      274.39927
     6     5     7     1      120.34      203.17922
     6     5    39     1      120.34      203.17922
     7     5    39     1      120.02      287.72113
     7    40    24     1      120.77      274.39927
     8     7    40     1      120.34      203.17922
     9    41    12     1      109.66      269.70064
     9    41    16     1      109.66      269.70064
     9    41    20     1      109.66      269.70064
    10     9    11     1      108.46      162.34757
    10     9    39     1      109.56      198.64377
    10     9    41     1      108.17      212.58904
    11     9    39     1      109.56      198.64377
    11     9    41     1      108.17      212.58904
    12    41    16     1      109.66      269.70064
    12    41    20     1      109.66      269.70064
    13    12    14     1      108.46      162.34757
    13    12    15     1      108.46      162.34757
    13    12    41     1      108.17      212.58904
    14    12    15     1      108.46      162.34757
    14    12    41     1      108.17      212.58904
    15    12    41     1      108.17      212.58904
    16    41    20     1      109.66      269.70064
    17    16    18     1      110.20      161.18023
    17    16    19     1      110.20      161.18023
    17    16    41     1      111.24      200.87384
    18    16    19     1      110.20      161.18023
    18    16    41     1      111.24      200.87384
    19    16    41     1      111.24      200.87384
    21    20    22     1      108.46      162.34757
    21    20    23     1      108.46      162.34757
    21    20    41     1      108.17      212.58904
    22    20    23     1      108.46      162.34757
    22    20    41     1      108.17      212.58904
    23    20    41     1      108.17      212.58904
    24    42    27     1      109.66      269.70064
    24    42    31     1      109.66      269.70064
    24    42    35     1      109.66      269.70064
    25    24    26     1      108.46      162.34757
    25    24    40     1      109.56      198.64377
    25    24    42     1      108.17      212.58904
    26    24    40     1      109.56      198.64377
    26    24    42     1      108.17      212.58904
    27    42    31     1      109.66      269.70064
    27    42    35     1      109.66      269.70064
    28    27    29     1      110.20      161.18023
    28    27    30     1      110.20      161.18023
    28    27    42     1      111.24      200.87384
    29    27    30     1      110.20      161.18023
    29    27    42     1      111.24      200.87384
    30    27    42     1      111.24      200.87384
    31    42    35     1      109.66      269.70064
    32    31    33     1      108.46      162.34757
    32    31    34     1      108.46      162.34757
    32    31    42     1      108.17      212.58904
    33    31    34     1      108.46      162.34757
    33    31    42     1      108.17      212.58904
    34    31    42     1      108.17      212.58904
    36    35    37     1      108.46      162.34757
    36    35    38     1      108.46      162.34757
    36    35    42     1      108.17      212.58904
    37    35    38     1      108.46      162.34757
    37    35    42     1      108.17      212.58904
    38    35    42     1      108.17      212.58904
    39     9    41     1      113.80      341.92067
    40    24    42     1      113.80      341.92067


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     3    40     7     1    180.0000     15.1670           2
     1     3    40    24     1    180.0000     15.1670           2
     1    39     5     6     1    180.0000     15.1670           2
     1    39     5     7     1    180.0000     15.1670           2
     1    39     9    10     1      0.0000      0.0000           2
     1    39     9    11     1      0.0000      0.0000           2
     1    39     9    41     1      0.0000      0.0000           2
     2     1     3     4     1    180.0000     15.1670           2
     2     1     3    40     1    180.0000     15.1670           2
     2     1    39     5     1    180.0000     15.1670           2
     2     1    39     9     1    180.0000     15.1670           2
     3     1    39     5     1    180.0000     15.1670           2
     3     1    39     9     1    180.0000     15.1670           2
     3    40     7     5     1    180.0000     15.1670           2
     3    40     7     8     1    180.0000     15.1670           2
     3    40    24    25     1      0.0000      0.0000           2
     3    40    24    26     1      0.0000      0.0000           2
     3    40    24    42     1      0.0000      0.0000           2
     4     3     1    39     1    180.0000     15.1670           2
     4     3    40     7     1    180.0000     15.1670           2
     4     3    40    24     1    180.0000     15.1670           2
     5     7    40    24     1    180.0000     15.1670           2
     5    39     9    10     1      0.0000      0.0000           2
     5    39     9    11     1      0.0000      0.0000           2
     5    39     9    41     1      0.0000      0.0000           2
     6     5     7     8     1    180.0000     15.1670           2
     6     5     7    40     1    180.0000     15.1670           2
     6     5    39     9     1    180.0000     15.1670           2
     7     5    39     9     1    180.0000     15.1670           2
     7    40    24    25     1      0.0000      0.0000           2
     7    40    24    26     1      0.0000      0.0000           2
     7    40    24    42     1      0.0000      0.0000           2
     8     7     5    39     1    180.0000     15.1670           2
     8     7    40    24     1    180.0000     15.1670           2
     9    41    12    13     1      0.0000      0.6527           3
     9    41    12    14     1      0.0000      0.6527           3
     9    41    12    15     1      0.0000      0.6527           3
     9    41    16    17     1      0.0000      0.6527           3
     9    41    16    18     1      0.0000      0.6527           3
     9    41    16    19     1      0.0000      0.6527           3
     9    41    20    21     1      0.0000      0.6527           3
     9    41    20    22     1      0.0000      0.6527           3
     9    41    20    23     1      0.0000      0.6527           3
    10     9    41    12     1      0.0000      0.6527           3
    10     9    41    16     1      0.0000      0.6527           3
    10     9    41    20     1      0.0000      0.6527           3
    11     9    41    12     1      0.0000      0.6527           3
    11     9    41    16     1      0.0000      0.6527           3
    11     9    41    20     1      0.0000      0.6527           3
    12    41     9    39     1      0.0000      0.6527           3
    12    41     9    39     1      0.0000      2.9288           2
    12    41    16    17     1      0.0000      0.6527           3
    12    41    16    18     1      0.0000      0.6527           3
    12    41    16    19     1      0.0000      0.6527           3
    12    41    20    21     1      0.0000      0.6527           3
    12    41    20    22     1      0.0000      0.6527           3
    12    41    20    23     1      0.0000      0.6527           3
    13    12    41    16     1      0.0000      0.6527           3
    13    12    41    20     1      0.0000      0.6527           3
    14    12    41    16     1      0.0000      0.6527           3
    14    12    41    20     1      0.0000      0.6527           3
    15    12    41    16     1      0.0000      0.6527           3
    15    12    41    20     1      0.0000      0.6527           3
    16    41     9    39     1      0.0000      0.6527           3
    16    41     9    39     1      0.0000      2.9288           2
    16    41    20    21     1      0.0000      0.6527           3
    16    41    20    22     1      0.0000      0.6527           3
    16    41    20    23     1      0.0000      0.6527           3
    17    16    41    20     1      0.0000      0.6527           3
    18    16    41    20     1      0.0000      0.6527           3
    19    16    41    20     1      0.0000      0.6527           3
    20    41     9    39     1      0.0000      0.6527           3
    20    41     9    39     1      0.0000      2.9288           2
    24    42    27    28     1      0.0000      0.6527           3
    24    42    27    29     1      0.0000      0.6527           3
    24    42    27    30     1      0.0000      0.6527           3
    24    42    31    32     1      0.0000      0.6527           3
    24    42    31    33     1      0.0000      0.6527           3
    24    42    31    34     1      0.0000      0.6527           3
    24    42    35    36     1      0.0000      0.6527           3
    24    42    35    37     1      0.0000      0.6527           3
    24    42    35    38     1      0.0000      0.6527           3
    25    24    42    27     1      0.0000      0.6527           3
    25    24    42    31     1      0.0000      0.6527           3
    25    24    42    35     1      0.0000      0.6527           3
    26    24    42    27     1      0.0000      0.6527           3
    26    24    42    31     1      0.0000      0.6527           3
    26    24    42    35     1      0.0000      0.6527           3
    27    42    24    40     1      0.0000      0.6527           3
    27    42    24    40     1      0.0000      2.9288           2
    27    42    31    32     1      0.0000      0.6527           3
    27    42    31    33     1      0.0000      0.6527           3
    27    42    31    34     1      0.0000      0.6527           3
    27    42    35    36     1      0.0000      0.6527           3
    27    42    35    37     1      0.0000      0.6527           3
    27    42    35    38     1      0.0000      0.6527           3
    28    27    42    31     1      0.0000      0.6527           3
    28    27    42    35     1      0.0000      0.6527           3
    29    27    42    31     1      0.0000      0.6527           3
    29    27    42    35     1      0.0000      0.6527           3
    30    27    42    31     1      0.0000      0.6527           3
    30    27    42    35     1      0.0000      0.6527           3
    31    42    24    40     1      0.0000      0.6527           3
    31    42    24    40     1      0.0000      2.9288           2
    31    42    35    36     1      0.0000      0.6527           3
    31    42    35    37     1      0.0000      0.6527           3
    31    42    35    38     1      0.0000      0.6527           3
    32    31    42    35     1      0.0000      0.6527           3
    33    31    42    35     1      0.0000      0.6527           3
    34    31    42    35     1      0.0000      0.6527           3
    35    42    24    40     1      0.0000      0.6527           3
    35    42    24    40     1      0.0000      2.9288           2
    39     1     3    40     1    180.0000     15.1670           2
    39     5     7    40     1    180.0000     15.1670           2


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1    7  1 
    1   24  1 
    1    6  1 
    1   10  1 
    1   11  1 
    1   41  1 
    2    4  1 
    2   40  1 
    2    5  1 
    2    9  1 
    3    5  1 
    3    9  1 
    3    8  1 
    3   25  1 
    3   26  1 
    3   42  1 
    4   39  1 
    4    7  1 
    4   24  1 
    5   24  1 
    5   10  1 
    5   11  1 
    5   41  1 
    6    8  1 
    6   40  1 
    6    9  1 
    7    9  1 
    7   25  1 
    7   26  1 
    7   42  1 
    8   39  1 
    8   24  1 
    9   13  1 
    9   14  1 
    9   15  1 
    9   17  1 
    9   18  1 
    9   19  1 
    9   21  1 
    9   22  1 
    9   23  1 
   10   12  1 
   10   16  1 
   10   20  1 
   11   12  1 
   11   16  1 
   11   20  1 
   12   39  1 
   12   17  1 
   12   18  1 
   12   19  1 
   12   21  1 
   12   22  1 
   12   23  1 
   13   16  1 
   13   20  1 
   14   16  1 
   14   20  1 
   15   16  1 
   15   20  1 
   16   39  1 
   16   21  1 
   16   22  1 
   16   23  1 
   17   20  1 
   18   20  1 
   19   20  1 
   20   39  1 
   24   28  1 
   24   29  1 
   24   30  1 
   24   32  1 
   24   33  1 
   24   34  1 
   24   36  1 
   24   37  1 
   24   38  1 
   25   27  1 
   25   31  1 
   25   35  1 
   26   27  1 
   26   31  1 
   26   35  1 
   27   40  1 
   27   32  1 
   27   33  1 
   27   34  1 
   27   36  1 
   27   37  1 
   27   38  1 
   28   31  1 
   28   35  1 
   29   31  1 
   29   35  1 
   30   31  1 
   30   35  1 
   31   40  1 
   31   36  1 
   31   37  1 
   31   38  1 
   32   35  1 
   33   35  1 
   34   35  1 
   35   40  1 
   39   40  1 


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     3     2    39     1    180.0000      4.6024           2
     3     4     1    40     1    180.0000      4.6024           2
     5     7     6    39     1    180.0000      4.6024           2
     7     8     5    40     1    180.0000      4.6024           2
    39     5     1     9     1    180.0000      4.6024           2
    40     7     3    24     1    180.0000      4.6024           2