; 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
c3         6    12.010    -0.079   A     0.3398   0.4510
hc         1     1.008     0.038   A     0.2600   0.0870
hc         1     1.008     0.038   A     0.2600   0.0870
c3         6    12.010    -0.085   A     0.3398   0.4510
hc         1     1.008     0.058   A     0.2600   0.0870
hc         1     1.008     0.058   A     0.2600   0.0870
c3         6    12.010    -0.086   A     0.3398   0.4510
hc         1     1.008     0.042   A     0.2600   0.0870
hc         1     1.008     0.042   A     0.2600   0.0870
c3         6    12.010    -0.083   A     0.3398   0.4510
hc         1     1.008     0.049   A     0.2600   0.0870
hc         1     1.008     0.049   A     0.2600   0.0870
c3         6    12.010    -0.085   A     0.3398   0.4510
hc         1     1.008     0.060   A     0.2600   0.0870
hc         1     1.008     0.060   A     0.2600   0.0870
c3         6    12.010    -0.085   A     0.3398   0.4510
hc         1     1.008     0.045   A     0.2600   0.0870
hc         1     1.008     0.045   A     0.2600   0.0870
c3         6    12.010    -0.084   A     0.3398   0.4510
hc         1     1.008     0.043   A     0.2600   0.0870
hc         1     1.008     0.043   A     0.2600   0.0870
c3         6    12.010    -0.096   A     0.3398   0.4510
hc         1     1.008     0.056   A     0.2600   0.0870
hc         1     1.008     0.056   A     0.2600   0.0870
c3         6    12.010    -0.097   A     0.3398   0.4510
hc         1     1.008     0.055   A     0.2600   0.0870
hc         1     1.008     0.055   A     0.2600   0.0870
c3         6    12.010    -0.111   A     0.3398   0.4510
hc         1     1.008     0.084   A     0.2600   0.0870
hc         1     1.008     0.084   A     0.2600   0.0870
c3         6    12.010    -0.110   A     0.3398   0.4510
hc         1     1.008     0.085   A     0.2600   0.0870
hc         1     1.008     0.085   A     0.2600   0.0870
c3         6    12.010    -0.068   A     0.3398   0.4510
hc         1     1.008     0.135   A     0.2600   0.0870
n4         7    14.010    -0.196   A     0.2500  16.2122
hn         1     1.008     0.301   A     0.1106   0.0418
hn         1     1.008     0.301   A     0.1106   0.0418
hn         1     1.008     0.301   A     0.1106   0.0418


; 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     c3       1      LIG     c01      1    -0.0794    12.0100
     2     hc       1      LIG     h01      1     0.0380     1.0080
     3     hc       1      LIG     h02      1     0.0380     1.0080
     4     c3       1      LIG     c02      2    -0.0847    12.0100
     5     hc       1      LIG     h03      2     0.0579     1.0080
     6     hc       1      LIG     h04      2     0.0579     1.0080
     7     c3       1      LIG     c03      3    -0.0863    12.0100
     8     hc       1      LIG     h05      3     0.0418     1.0080
     9     hc       1      LIG     h06      3     0.0418     1.0080
    10     c3       1      LIG     c04      4    -0.0834    12.0100
    11     hc       1      LIG     h07      4     0.0490     1.0080
    12     hc       1      LIG     h08      4     0.0490     1.0080
    13     c3       1      LIG     c05      5    -0.0850    12.0100
    14     hc       1      LIG     h09      5     0.0598     1.0080
    15     hc       1      LIG     h10      5     0.0598     1.0080
    16     c3       1      LIG     c06      6    -0.0853    12.0100
    17     hc       1      LIG     h11      6     0.0448     1.0080
    18     hc       1      LIG     h12      6     0.0448     1.0080
    19     c3       1      LIG     c07      7    -0.0838    12.0100
    20     hc       1      LIG     h13      7     0.0429     1.0080
    21     hc       1      LIG     h14      7     0.0429     1.0080
    22     c3       1      LIG     c08      8    -0.0959    12.0100
    23     hc       1      LIG     h15      8     0.0559     1.0080
    24     hc       1      LIG     h16      8     0.0559     1.0080
    25     c3       1      LIG     c09      9    -0.0968    12.0100
    26     hc       1      LIG     h17      9     0.0551     1.0080
    27     hc       1      LIG     h18      9     0.0551     1.0080
    28     c3       1      LIG     c10     10    -0.1108    12.0100
    29     hc       1      LIG     h19     10     0.0836     1.0080
    30     hc       1      LIG     h20     10     0.0836     1.0080
    31     c3       1      LIG     c11     11    -0.1103    12.0100
    32     hc       1      LIG     h21     11     0.0847     1.0080
    33     hc       1      LIG     h22     11     0.0847     1.0080
    34     c3       1      LIG     c12     12    -0.0676    12.0100
    35     hc       1      LIG     h23     12     0.1346     1.0080
    36     n4       1      LIG     n13     13    -0.1960    14.0100
    37     hn       1      LIG     h24     13     0.3013     1.0080
    38     hn       1      LIG     h25     13     0.3013     1.0080
    39     hn       1      LIG     h26     13     0.3013     1.0080


; Stretching parameters are defined below

[ bonds ]
;   I1    I2  TYPE      r0(nm)   K(kJ/nm^2/mol) 
     1     2     1      0.1097     157284.929
     1     3     1      0.1097     157284.929
     1     4     1      0.1538      97286.368
     1     7     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4    10     1      0.1538      97286.368
     7     8     1      0.1097     157284.929
     7     9     1      0.1097     157284.929
     7    13     1      0.1538      97286.368
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    16     1      0.1538      97286.368
    13    14     1      0.1097     157284.929
    13    15     1      0.1097     157284.929
    13    19     1      0.1538      97286.368
    16    17     1      0.1097     157284.929
    16    18     1      0.1097     157284.929
    16    22     1      0.1538      97286.368
    19    20     1      0.1097     157284.929
    19    21     1      0.1097     157284.929
    19    25     1      0.1538      97286.368
    22    23     1      0.1097     157284.929
    22    24     1      0.1097     157284.929
    22    28     1      0.1538      97286.368
    25    26     1      0.1097     157284.929
    25    27     1      0.1097     157284.929
    25    31     1      0.1538      97286.368
    28    29     1      0.1097     157284.929
    28    30     1      0.1097     157284.929
    28    34     1      0.1538      97286.368
    31    32     1      0.1097     157284.929
    31    33     1      0.1097     157284.929
    31    34     1      0.1538      97286.368
    34    35     1      0.1097     157284.929
    34    36     1      0.1511      93127.472
    36    37     1      0.1030     202032.809
    36    38     1      0.1030     202032.809
    36    39     1      0.1030     202032.809


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1     4     5     1      109.80      195.87814
     1     4     6     1      109.80      195.87814
     1     4    10     1      111.51      271.49139
     1     7     8     1      109.80      195.87814
     1     7     9     1      109.80      195.87814
     1     7    13     1      111.51      271.49139
     2     1     3     1      107.58      163.00864
     2     1     4     1      109.80      195.87814
     2     1     7     1      109.80      195.87814
     3     1     4     1      109.80      195.87814
     3     1     7     1      109.80      195.87814
     4     1     7     1      111.51      271.49139
     4    10    11     1      109.80      195.87814
     4    10    12     1      109.80      195.87814
     4    10    16     1      111.51      271.49139
     5     4     6     1      107.58      163.00864
     5     4    10     1      109.80      195.87814
     6     4    10     1      109.80      195.87814
     7    13    14     1      109.80      195.87814
     7    13    15     1      109.80      195.87814
     7    13    19     1      111.51      271.49139
     8     7     9     1      107.58      163.00864
     8     7    13     1      109.80      195.87814
     9     7    13     1      109.80      195.87814
    10    16    17     1      109.80      195.87814
    10    16    18     1      109.80      195.87814
    10    16    22     1      111.51      271.49139
    11    10    12     1      107.58      163.00864
    11    10    16     1      109.80      195.87814
    12    10    16     1      109.80      195.87814
    13    19    20     1      109.80      195.87814
    13    19    21     1      109.80      195.87814
    13    19    25     1      111.51      271.49139
    14    13    15     1      107.58      163.00864
    14    13    19     1      109.80      195.87814
    15    13    19     1      109.80      195.87814
    16    22    23     1      109.80      195.87814
    16    22    24     1      109.80      195.87814
    16    22    28     1      111.51      271.49139
    17    16    18     1      107.58      163.00864
    17    16    22     1      109.80      195.87814
    18    16    22     1      109.80      195.87814
    19    25    26     1      109.80      195.87814
    19    25    27     1      109.80      195.87814
    19    25    31     1      111.51      271.49139
    20    19    21     1      107.58      163.00864
    20    19    25     1      109.80      195.87814
    21    19    25     1      109.80      195.87814
    22    28    29     1      109.80      195.87814
    22    28    30     1      109.80      195.87814
    22    28    34     1      111.51      271.49139
    23    22    24     1      107.58      163.00864
    23    22    28     1      109.80      195.87814
    24    22    28     1      109.80      195.87814
    25    31    32     1      109.80      195.87814
    25    31    33     1      109.80      195.87814
    25    31    34     1      111.51      271.49139
    26    25    27     1      107.58      163.00864
    26    25    31     1      109.80      195.87814
    27    25    31     1      109.80      195.87814
    28    34    31     1      111.51      271.49139
    28    34    35     1      109.80      195.87814
    28    34    36     1      114.21      338.80359
    29    28    30     1      107.58      163.00864
    29    28    34     1      109.80      195.87814
    30    28    34     1      109.80      195.87814
    31    34    35     1      109.80      195.87814
    31    34    36     1      114.21      338.80359
    32    31    33     1      107.58      163.00864
    32    31    34     1      109.80      195.87814
    33    31    34     1      109.80      195.87814
    34    36    37     1      110.11      193.27151
    34    36    38     1      110.11      193.27151
    34    36    39     1      110.11      193.27151
    35    34    36     1      107.90      251.33706
    37    36    38     1      108.30      167.44368
    37    36    39     1      108.30      167.44368
    38    36    39     1      108.30      167.44368


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     4    10    11     1      0.0000      0.3347           3
     1     4    10    11     1      0.0000      0.3347           3
     1     4    10    12     1      0.0000      0.3347           3
     1     4    10    12     1      0.0000      0.3347           3
     1     4    10    16     1      0.0000      0.5439           3
     1     4    10    16     1    180.0000      1.2134           2
     1     4    10    16     1      0.0000      0.4602           1
     1     7    13    14     1      0.0000      0.3347           3
     1     7    13    14     1      0.0000      0.3347           3
     1     7    13    15     1      0.0000      0.3347           3
     1     7    13    15     1      0.0000      0.3347           3
     1     7    13    19     1      0.0000      0.5439           3
     1     7    13    19     1    180.0000      1.2134           2
     1     7    13    19     1      0.0000      0.4602           1
     2     1     4     5     1      0.0000      0.5021           3
     2     1     4     6     1      0.0000      0.5021           3
     2     1     4    10     1      0.0000      0.3347           3
     2     1     4    10     1      0.0000      0.3347           3
     2     1     7     8     1      0.0000      0.5021           3
     2     1     7     9     1      0.0000      0.5021           3
     2     1     7    13     1      0.0000      0.3347           3
     2     1     7    13     1      0.0000      0.3347           3
     3     1     4     5     1      0.0000      0.5021           3
     3     1     4     6     1      0.0000      0.5021           3
     3     1     4    10     1      0.0000      0.3347           3
     3     1     4    10     1      0.0000      0.3347           3
     3     1     7     8     1      0.0000      0.5021           3
     3     1     7     9     1      0.0000      0.5021           3
     3     1     7    13     1      0.0000      0.3347           3
     3     1     7    13     1      0.0000      0.3347           3
     4     1     7     8     1      0.0000      0.3347           3
     4     1     7     8     1      0.0000      0.3347           3
     4     1     7     9     1      0.0000      0.3347           3
     4     1     7     9     1      0.0000      0.3347           3
     4     1     7    13     1      0.0000      0.5439           3
     4     1     7    13     1    180.0000      1.2134           2
     4     1     7    13     1      0.0000      0.4602           1
     4    10    16    17     1      0.0000      0.3347           3
     4    10    16    17     1      0.0000      0.3347           3
     4    10    16    18     1      0.0000      0.3347           3
     4    10    16    18     1      0.0000      0.3347           3
     4    10    16    22     1      0.0000      0.5439           3
     4    10    16    22     1    180.0000      1.2134           2
     4    10    16    22     1      0.0000      0.4602           1
     5     4     1     7     1      0.0000      0.3347           3
     5     4     1     7     1      0.0000      0.3347           3
     5     4    10    11     1      0.0000      0.5021           3
     5     4    10    12     1      0.0000      0.5021           3
     5     4    10    16     1      0.0000      0.3347           3
     5     4    10    16     1      0.0000      0.3347           3
     6     4     1     7     1      0.0000      0.3347           3
     6     4     1     7     1      0.0000      0.3347           3
     6     4    10    11     1      0.0000      0.5021           3
     6     4    10    12     1      0.0000      0.5021           3
     6     4    10    16     1      0.0000      0.3347           3
     6     4    10    16     1      0.0000      0.3347           3
     7     1     4    10     1      0.0000      0.5439           3
     7     1     4    10     1    180.0000      1.2134           2
     7     1     4    10     1      0.0000      0.4602           1
     7    13    19    20     1      0.0000      0.3347           3
     7    13    19    20     1      0.0000      0.3347           3
     7    13    19    21     1      0.0000      0.3347           3
     7    13    19    21     1      0.0000      0.3347           3
     7    13    19    25     1      0.0000      0.5439           3
     7    13    19    25     1    180.0000      1.2134           2
     7    13    19    25     1      0.0000      0.4602           1
     8     7    13    14     1      0.0000      0.5021           3
     8     7    13    15     1      0.0000      0.5021           3
     8     7    13    19     1      0.0000      0.3347           3
     8     7    13    19     1      0.0000      0.3347           3
     9     7    13    14     1      0.0000      0.5021           3
     9     7    13    15     1      0.0000      0.5021           3
     9     7    13    19     1      0.0000      0.3347           3
     9     7    13    19     1      0.0000      0.3347           3
    10    16    22    23     1      0.0000      0.3347           3
    10    16    22    23     1      0.0000      0.3347           3
    10    16    22    24     1      0.0000      0.3347           3
    10    16    22    24     1      0.0000      0.3347           3
    10    16    22    28     1      0.0000      0.5439           3
    10    16    22    28     1    180.0000      1.2134           2
    10    16    22    28     1      0.0000      0.4602           1
    11    10    16    17     1      0.0000      0.5021           3
    11    10    16    18     1      0.0000      0.5021           3
    11    10    16    22     1      0.0000      0.3347           3
    11    10    16    22     1      0.0000      0.3347           3
    12    10    16    17     1      0.0000      0.5021           3
    12    10    16    18     1      0.0000      0.5021           3
    12    10    16    22     1      0.0000      0.3347           3
    12    10    16    22     1      0.0000      0.3347           3
    13    19    25    26     1      0.0000      0.3347           3
    13    19    25    26     1      0.0000      0.3347           3
    13    19    25    27     1      0.0000      0.3347           3
    13    19    25    27     1      0.0000      0.3347           3
    13    19    25    31     1      0.0000      0.5439           3
    13    19    25    31     1    180.0000      1.2134           2
    13    19    25    31     1      0.0000      0.4602           1
    14    13    19    20     1      0.0000      0.5021           3
    14    13    19    21     1      0.0000      0.5021           3
    14    13    19    25     1      0.0000      0.3347           3
    14    13    19    25     1      0.0000      0.3347           3
    15    13    19    20     1      0.0000      0.5021           3
    15    13    19    21     1      0.0000      0.5021           3
    15    13    19    25     1      0.0000      0.3347           3
    15    13    19    25     1      0.0000      0.3347           3
    16    22    28    29     1      0.0000      0.3347           3
    16    22    28    29     1      0.0000      0.3347           3
    16    22    28    30     1      0.0000      0.3347           3
    16    22    28    30     1      0.0000      0.3347           3
    16    22    28    34     1      0.0000      0.5439           3
    16    22    28    34     1    180.0000      1.2134           2
    16    22    28    34     1      0.0000      0.4602           1
    17    16    22    23     1      0.0000      0.5021           3
    17    16    22    24     1      0.0000      0.5021           3
    17    16    22    28     1      0.0000      0.3347           3
    17    16    22    28     1      0.0000      0.3347           3
    18    16    22    23     1      0.0000      0.5021           3
    18    16    22    24     1      0.0000      0.5021           3
    18    16    22    28     1      0.0000      0.3347           3
    18    16    22    28     1      0.0000      0.3347           3
    19    25    31    32     1      0.0000      0.3347           3
    19    25    31    32     1      0.0000      0.3347           3
    19    25    31    33     1      0.0000      0.3347           3
    19    25    31    33     1      0.0000      0.3347           3
    19    25    31    34     1      0.0000      0.5439           3
    19    25    31    34     1    180.0000      1.2134           2
    19    25    31    34     1      0.0000      0.4602           1
    20    19    25    26     1      0.0000      0.5021           3
    20    19    25    27     1      0.0000      0.5021           3
    20    19    25    31     1      0.0000      0.3347           3
    20    19    25    31     1      0.0000      0.3347           3
    21    19    25    26     1      0.0000      0.5021           3
    21    19    25    27     1      0.0000      0.5021           3
    21    19    25    31     1      0.0000      0.3347           3
    21    19    25    31     1      0.0000      0.3347           3
    22    28    34    31     1      0.0000      0.5439           3
    22    28    34    31     1    180.0000      1.2134           2
    22    28    34    31     1      0.0000      0.4602           1
    22    28    34    35     1      0.0000      0.3347           3
    22    28    34    35     1      0.0000      0.3347           3
    22    28    34    36     1      0.0000      0.8786           3
    23    22    28    29     1      0.0000      0.5021           3
    23    22    28    30     1      0.0000      0.5021           3
    23    22    28    34     1      0.0000      0.3347           3
    23    22    28    34     1      0.0000      0.3347           3
    24    22    28    29     1      0.0000      0.5021           3
    24    22    28    30     1      0.0000      0.5021           3
    24    22    28    34     1      0.0000      0.3347           3
    24    22    28    34     1      0.0000      0.3347           3
    25    31    34    28     1      0.0000      0.5439           3
    25    31    34    28     1    180.0000      1.2134           2
    25    31    34    28     1      0.0000      0.4602           1
    25    31    34    35     1      0.0000      0.3347           3
    25    31    34    35     1      0.0000      0.3347           3
    25    31    34    36     1      0.0000      0.8786           3
    26    25    31    32     1      0.0000      0.5021           3
    26    25    31    33     1      0.0000      0.5021           3
    26    25    31    34     1      0.0000      0.3347           3
    26    25    31    34     1      0.0000      0.3347           3
    27    25    31    32     1      0.0000      0.5021           3
    27    25    31    33     1      0.0000      0.5021           3
    27    25    31    34     1      0.0000      0.3347           3
    27    25    31    34     1      0.0000      0.3347           3
    28    34    31    32     1      0.0000      0.3347           3
    28    34    31    32     1      0.0000      0.3347           3
    28    34    31    33     1      0.0000      0.3347           3
    28    34    31    33     1      0.0000      0.3347           3
    28    34    36    37     1      0.0000      0.6527           3
    28    34    36    38     1      0.0000      0.6527           3
    28    34    36    39     1      0.0000      0.6527           3
    29    28    34    31     1      0.0000      0.3347           3
    29    28    34    31     1      0.0000      0.3347           3
    29    28    34    35     1      0.0000      0.5021           3
    29    28    34    36     1      0.0000      0.6527           3
    30    28    34    31     1      0.0000      0.3347           3
    30    28    34    31     1      0.0000      0.3347           3
    30    28    34    35     1      0.0000      0.5021           3
    30    28    34    36     1      0.0000      0.6527           3
    31    34    36    37     1      0.0000      0.6527           3
    31    34    36    38     1      0.0000      0.6527           3
    31    34    36    39     1      0.0000      0.6527           3
    32    31    34    35     1      0.0000      0.5021           3
    32    31    34    36     1      0.0000      0.6527           3
    33    31    34    35     1      0.0000      0.5021           3
    33    31    34    36     1      0.0000      0.6527           3
    35    34    36    37     1      0.0000      0.6527           3
    35    34    36    38     1      0.0000      0.6527           3
    35    34    36    39     1      0.0000      0.6527           3


; (fudged) 14-nonbonded pairs are defined below

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


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N