; 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    -0.087   A     0.3398   0.4510
hc         1     1.008     0.069   A     0.2600   0.0870
hc         1     1.008     0.069   A     0.2600   0.0870
c3         6    12.010    -0.094   A     0.3398   0.4510
hc         1     1.008     0.066   A     0.2600   0.0870
hc         1     1.008     0.066   A     0.2600   0.0870
c3         6    12.010    -0.094   A     0.3398   0.4510
hc         1     1.008     0.066   A     0.2600   0.0870
hc         1     1.008     0.066   A     0.2600   0.0870
c3         6    12.010    -0.115   A     0.3398   0.4510
hc         1     1.008     0.073   A     0.2600   0.0870
hc         1     1.008     0.073   A     0.2600   0.0870
c3         6    12.010    -0.115   A     0.3398   0.4510
hc         1     1.008     0.073   A     0.2600   0.0870
hc         1     1.008     0.073   A     0.2600   0.0870
c3         6    12.010    -0.095   A     0.3398   0.4510
hc         1     1.008     0.079   A     0.2600   0.0870
hc         1     1.008     0.079   A     0.2600   0.0870
c3         6    12.010    -0.054   A     0.3398   0.4510
hc         1     1.008     0.090   A     0.2600   0.0870
c3         6    12.010    -0.054   A     0.3398   0.4510
hc         1     1.008     0.090   A     0.2600   0.0870
n4         7    14.010    -0.203   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
c3         6    12.010    -0.037   A     0.3398   0.4510
c3         6    12.010     0.168   A     0.3398   0.4510
oh         8    16.000    -0.581   A     0.3243   0.3891
ho         1     1.008     0.426   A     0.0538   0.0197


; 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    -0.0872    12.0100
     2     hc       1      LIG     h01      1     0.0690     1.0080
     3     hc       1      LIG     h02      1     0.0690     1.0080
     4     c3       1      LIG     c02      2    -0.0938    12.0100
     5     hc       1      LIG     h03      2     0.0661     1.0080
     6     hc       1      LIG     h04      2     0.0661     1.0080
     7     c3       1      LIG     c03      3    -0.0939    12.0100
     8     hc       1      LIG     h05      3     0.0661     1.0080
     9     hc       1      LIG     h06      3     0.0661     1.0080
    10     c3       1      LIG     c04      4    -0.1154    12.0100
    11     hc       1      LIG     h07      4     0.0730     1.0080
    12     hc       1      LIG     h08      4     0.0730     1.0080
    13     c3       1      LIG     c05      5    -0.1146    12.0100
    14     hc       1      LIG     h09      5     0.0732     1.0080
    15     hc       1      LIG     h10      5     0.0732     1.0080
    16     c3       1      LIG     c06      6    -0.0952    12.0100
    17     hc       1      LIG     h11      6     0.0791     1.0080
    18     hc       1      LIG     h12      6     0.0791     1.0080
    19     c3       1      LIG     c07      7    -0.0535    12.0100
    20     hc       1      LIG     h13      7     0.0902     1.0080
    21     c3       1      LIG     c08      8    -0.0538    12.0100
    22     hc       1      LIG     h14      8     0.0902     1.0080
    23     n4       1      LIG     n09      9    -0.2026    14.0100
    24     hn       1      LIG     h15      9     0.3005     1.0080
    25     hn       1      LIG     h16      9     0.3005     1.0080
    26     hn       1      LIG     h17      9     0.3005     1.0080
    27     c3       1      LIG     c10     10    -0.0370    12.0100
    28     c3       1      LIG     c11     11     0.1683    12.0100
    29     oh       1      LIG     o12     11    -0.5814    16.0000
    30     ho       1      LIG     h18     11     0.4255     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    19     1      0.1538      97286.368
     1    21     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4    19     1      0.1538      97286.368
     4    27     1      0.1538      97286.368
     7     8     1      0.1097     157284.929
     7     9     1      0.1097     157284.929
     7    21     1      0.1538      97286.368
     7    27     1      0.1538      97286.368
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    19     1      0.1538      97286.368
    10    28     1      0.1538      97286.368
    13    14     1      0.1097     157284.929
    13    15     1      0.1097     157284.929
    13    21     1      0.1538      97286.368
    13    28     1      0.1538      97286.368
    16    17     1      0.1097     157284.929
    16    18     1      0.1097     157284.929
    16    27     1      0.1538      97286.368
    16    28     1      0.1538      97286.368
    19    20     1      0.1097     157284.929
    21    22     1      0.1097     157284.929
    23    24     1      0.1030     202032.809
    23    25     1      0.1030     202032.809
    23    26     1      0.1030     202032.809
    23    27     1      0.1511      93127.472
    28    29     1      0.1423     122758.560
    29    30     1      0.0973     235772.585


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1    19     4     1      111.51      271.49139
     1    19    10     1      111.51      271.49139
     1    19    20     1      109.80      195.87814
     1    21     7     1      111.51      271.49139
     1    21    13     1      111.51      271.49139
     1    21    22     1      109.80      195.87814
     2     1     3     1      107.58      163.00864
     2     1    19     1      109.80      195.87814
     2     1    21     1      109.80      195.87814
     3     1    19     1      109.80      195.87814
     3     1    21     1      109.80      195.87814
     4    19    10     1      111.51      271.49139
     4    19    20     1      109.80      195.87814
     4    27     7     1      111.51      271.49139
     4    27    16     1      111.51      271.49139
     4    27    23     1      114.21      338.80359
     5     4     6     1      107.58      163.00864
     5     4    19     1      109.80      195.87814
     5     4    27     1      109.80      195.87814
     6     4    19     1      109.80      195.87814
     6     4    27     1      109.80      195.87814
     7    21    13     1      111.51      271.49139
     7    21    22     1      109.80      195.87814
     7    27    16     1      111.51      271.49139
     7    27    23     1      114.21      338.80359
     8     7     9     1      107.58      163.00864
     8     7    21     1      109.80      195.87814
     8     7    27     1      109.80      195.87814
     9     7    21     1      109.80      195.87814
     9     7    27     1      109.80      195.87814
    10    19    20     1      109.80      195.87814
    10    28    13     1      111.51      271.49139
    10    28    16     1      111.51      271.49139
    10    28    29     1      110.19      354.14213
    11    10    12     1      107.58      163.00864
    11    10    19     1      109.80      195.87814
    11    10    28     1      109.80      195.87814
    12    10    19     1      109.80      195.87814
    12    10    28     1      109.80      195.87814
    13    21    22     1      109.80      195.87814
    13    28    16     1      111.51      271.49139
    13    28    29     1      110.19      354.14213
    14    13    15     1      107.58      163.00864
    14    13    21     1      109.80      195.87814
    14    13    28     1      109.80      195.87814
    15    13    21     1      109.80      195.87814
    15    13    28     1      109.80      195.87814
    16    27    23     1      114.21      338.80359
    16    28    29     1      110.19      354.14213
    17    16    18     1      107.58      163.00864
    17    16    27     1      109.80      195.87814
    17    16    28     1      109.80      195.87814
    18    16    27     1      109.80      195.87814
    18    16    28     1      109.80      195.87814
    19     1    21     1      111.51      271.49139
    19     4    27     1      111.51      271.49139
    19    10    28     1      111.51      271.49139
    21     7    27     1      111.51      271.49139
    21    13    28     1      111.51      271.49139
    24    23    25     1      108.30      167.44368
    24    23    26     1      108.30      167.44368
    24    23    27     1      110.11      193.27151
    25    23    26     1      108.30      167.44368
    25    23    27     1      110.11      193.27151
    26    23    27     1      110.11      193.27151
    27    16    28     1      111.51      271.49139
    28    29    30     1      107.26      205.12897


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1    19     4     5     1      0.0000      0.3347           3
     1    19     4     5     1      0.0000      0.3347           3
     1    19     4     6     1      0.0000      0.3347           3
     1    19     4     6     1      0.0000      0.3347           3
     1    19     4    27     1      0.0000      0.5439           3
     1    19     4    27     1    180.0000      1.2134           2
     1    19     4    27     1      0.0000      0.4602           1
     1    19    10    11     1      0.0000      0.3347           3
     1    19    10    11     1      0.0000      0.3347           3
     1    19    10    12     1      0.0000      0.3347           3
     1    19    10    12     1      0.0000      0.3347           3
     1    19    10    28     1      0.0000      0.5439           3
     1    19    10    28     1    180.0000      1.2134           2
     1    19    10    28     1      0.0000      0.4602           1
     1    21     7     8     1      0.0000      0.3347           3
     1    21     7     8     1      0.0000      0.3347           3
     1    21     7     9     1      0.0000      0.3347           3
     1    21     7     9     1      0.0000      0.3347           3
     1    21     7    27     1      0.0000      0.5439           3
     1    21     7    27     1    180.0000      1.2134           2
     1    21     7    27     1      0.0000      0.4602           1
     1    21    13    14     1      0.0000      0.3347           3
     1    21    13    14     1      0.0000      0.3347           3
     1    21    13    15     1      0.0000      0.3347           3
     1    21    13    15     1      0.0000      0.3347           3
     1    21    13    28     1      0.0000      0.5439           3
     1    21    13    28     1    180.0000      1.2134           2
     1    21    13    28     1      0.0000      0.4602           1
     2     1    19     4     1      0.0000      0.3347           3
     2     1    19     4     1      0.0000      0.3347           3
     2     1    19    10     1      0.0000      0.3347           3
     2     1    19    10     1      0.0000      0.3347           3
     2     1    19    20     1      0.0000      0.5021           3
     2     1    21     7     1      0.0000      0.3347           3
     2     1    21     7     1      0.0000      0.3347           3
     2     1    21    13     1      0.0000      0.3347           3
     2     1    21    13     1      0.0000      0.3347           3
     2     1    21    22     1      0.0000      0.5021           3
     3     1    19     4     1      0.0000      0.3347           3
     3     1    19     4     1      0.0000      0.3347           3
     3     1    19    10     1      0.0000      0.3347           3
     3     1    19    10     1      0.0000      0.3347           3
     3     1    19    20     1      0.0000      0.5021           3
     3     1    21     7     1      0.0000      0.3347           3
     3     1    21     7     1      0.0000      0.3347           3
     3     1    21    13     1      0.0000      0.3347           3
     3     1    21    13     1      0.0000      0.3347           3
     3     1    21    22     1      0.0000      0.5021           3
     4    19     1    21     1      0.0000      0.5439           3
     4    19     1    21     1    180.0000      1.2134           2
     4    19     1    21     1      0.0000      0.4602           1
     4    19    10    11     1      0.0000      0.3347           3
     4    19    10    11     1      0.0000      0.3347           3
     4    19    10    12     1      0.0000      0.3347           3
     4    19    10    12     1      0.0000      0.3347           3
     4    19    10    28     1      0.0000      0.5439           3
     4    19    10    28     1    180.0000      1.2134           2
     4    19    10    28     1      0.0000      0.4602           1
     4    27     7     8     1      0.0000      0.3347           3
     4    27     7     8     1      0.0000      0.3347           3
     4    27     7     9     1      0.0000      0.3347           3
     4    27     7     9     1      0.0000      0.3347           3
     4    27     7    21     1      0.0000      0.5439           3
     4    27     7    21     1    180.0000      1.2134           2
     4    27     7    21     1      0.0000      0.4602           1
     4    27    16    17     1      0.0000      0.3347           3
     4    27    16    17     1      0.0000      0.3347           3
     4    27    16    18     1      0.0000      0.3347           3
     4    27    16    18     1      0.0000      0.3347           3
     4    27    16    28     1      0.0000      0.5439           3
     4    27    16    28     1    180.0000      1.2134           2
     4    27    16    28     1      0.0000      0.4602           1
     4    27    23    24     1      0.0000      0.6527           3
     4    27    23    25     1      0.0000      0.6527           3
     4    27    23    26     1      0.0000      0.6527           3
     5     4    19    10     1      0.0000      0.3347           3
     5     4    19    10     1      0.0000      0.3347           3
     5     4    19    20     1      0.0000      0.5021           3
     5     4    27     7     1      0.0000      0.3347           3
     5     4    27     7     1      0.0000      0.3347           3
     5     4    27    16     1      0.0000      0.3347           3
     5     4    27    16     1      0.0000      0.3347           3
     5     4    27    23     1      0.0000      0.6527           3
     6     4    19    10     1      0.0000      0.3347           3
     6     4    19    10     1      0.0000      0.3347           3
     6     4    19    20     1      0.0000      0.5021           3
     6     4    27     7     1      0.0000      0.3347           3
     6     4    27     7     1      0.0000      0.3347           3
     6     4    27    16     1      0.0000      0.3347           3
     6     4    27    16     1      0.0000      0.3347           3
     6     4    27    23     1      0.0000      0.6527           3
     7    21     1    19     1      0.0000      0.5439           3
     7    21     1    19     1    180.0000      1.2134           2
     7    21     1    19     1      0.0000      0.4602           1
     7    21    13    14     1      0.0000      0.3347           3
     7    21    13    14     1      0.0000      0.3347           3
     7    21    13    15     1      0.0000      0.3347           3
     7    21    13    15     1      0.0000      0.3347           3
     7    21    13    28     1      0.0000      0.5439           3
     7    21    13    28     1    180.0000      1.2134           2
     7    21    13    28     1      0.0000      0.4602           1
     7    27     4    19     1      0.0000      0.5439           3
     7    27     4    19     1    180.0000      1.2134           2
     7    27     4    19     1      0.0000      0.4602           1
     7    27    16    17     1      0.0000      0.3347           3
     7    27    16    17     1      0.0000      0.3347           3
     7    27    16    18     1      0.0000      0.3347           3
     7    27    16    18     1      0.0000      0.3347           3
     7    27    16    28     1      0.0000      0.5439           3
     7    27    16    28     1    180.0000      1.2134           2
     7    27    16    28     1      0.0000      0.4602           1
     7    27    23    24     1      0.0000      0.6527           3
     7    27    23    25     1      0.0000      0.6527           3
     7    27    23    26     1      0.0000      0.6527           3
     8     7    21    13     1      0.0000      0.3347           3
     8     7    21    13     1      0.0000      0.3347           3
     8     7    21    22     1      0.0000      0.5021           3
     8     7    27    16     1      0.0000      0.3347           3
     8     7    27    16     1      0.0000      0.3347           3
     8     7    27    23     1      0.0000      0.6527           3
     9     7    21    13     1      0.0000      0.3347           3
     9     7    21    13     1      0.0000      0.3347           3
     9     7    21    22     1      0.0000      0.5021           3
     9     7    27    16     1      0.0000      0.3347           3
     9     7    27    16     1      0.0000      0.3347           3
     9     7    27    23     1      0.0000      0.6527           3
    10    19     1    21     1      0.0000      0.5439           3
    10    19     1    21     1    180.0000      1.2134           2
    10    19     1    21     1      0.0000      0.4602           1
    10    19     4    27     1      0.0000      0.5439           3
    10    19     4    27     1    180.0000      1.2134           2
    10    19     4    27     1      0.0000      0.4602           1
    10    28    13    14     1      0.0000      0.3347           3
    10    28    13    14     1      0.0000      0.3347           3
    10    28    13    15     1      0.0000      0.3347           3
    10    28    13    15     1      0.0000      0.3347           3
    10    28    13    21     1      0.0000      0.5439           3
    10    28    13    21     1    180.0000      1.2134           2
    10    28    13    21     1      0.0000      0.4602           1
    10    28    16    17     1      0.0000      0.3347           3
    10    28    16    17     1      0.0000      0.3347           3
    10    28    16    18     1      0.0000      0.3347           3
    10    28    16    18     1      0.0000      0.3347           3
    10    28    16    27     1      0.0000      0.5439           3
    10    28    16    27     1    180.0000      1.2134           2
    10    28    16    27     1      0.0000      0.4602           1
    10    28    29    30     1      0.0000      0.0000           3
    11    10    19    20     1      0.0000      0.5021           3
    11    10    28    13     1      0.0000      0.3347           3
    11    10    28    13     1      0.0000      0.3347           3
    11    10    28    16     1      0.0000      0.3347           3
    11    10    28    16     1      0.0000      0.3347           3
    11    10    28    29     1      0.0000      0.7531           3
    11    10    28    29     1      0.0000      2.1338           1
    12    10    19    20     1      0.0000      0.5021           3
    12    10    28    13     1      0.0000      0.3347           3
    12    10    28    13     1      0.0000      0.3347           3
    12    10    28    16     1      0.0000      0.3347           3
    12    10    28    16     1      0.0000      0.3347           3
    12    10    28    29     1      0.0000      0.7531           3
    12    10    28    29     1      0.0000      2.1338           1
    13    21     1    19     1      0.0000      0.5439           3
    13    21     1    19     1    180.0000      1.2134           2
    13    21     1    19     1      0.0000      0.4602           1
    13    21     7    27     1      0.0000      0.5439           3
    13    21     7    27     1    180.0000      1.2134           2
    13    21     7    27     1      0.0000      0.4602           1
    13    28    10    19     1      0.0000      0.5439           3
    13    28    10    19     1    180.0000      1.2134           2
    13    28    10    19     1      0.0000      0.4602           1
    13    28    16    17     1      0.0000      0.3347           3
    13    28    16    17     1      0.0000      0.3347           3
    13    28    16    18     1      0.0000      0.3347           3
    13    28    16    18     1      0.0000      0.3347           3
    13    28    16    27     1      0.0000      0.5439           3
    13    28    16    27     1    180.0000      1.2134           2
    13    28    16    27     1      0.0000      0.4602           1
    13    28    29    30     1      0.0000      0.0000           3
    14    13    21    22     1      0.0000      0.5021           3
    14    13    28    16     1      0.0000      0.3347           3
    14    13    28    16     1      0.0000      0.3347           3
    14    13    28    29     1      0.0000      0.7531           3
    14    13    28    29     1      0.0000      2.1338           1
    15    13    21    22     1      0.0000      0.5021           3
    15    13    28    16     1      0.0000      0.3347           3
    15    13    28    16     1      0.0000      0.3347           3
    15    13    28    29     1      0.0000      0.7531           3
    15    13    28    29     1      0.0000      2.1338           1
    16    27     4    19     1      0.0000      0.5439           3
    16    27     4    19     1    180.0000      1.2134           2
    16    27     4    19     1      0.0000      0.4602           1
    16    27     7    21     1      0.0000      0.5439           3
    16    27     7    21     1    180.0000      1.2134           2
    16    27     7    21     1      0.0000      0.4602           1
    16    27    23    24     1      0.0000      0.6527           3
    16    27    23    25     1      0.0000      0.6527           3
    16    27    23    26     1      0.0000      0.6527           3
    16    28    10    19     1      0.0000      0.5439           3
    16    28    10    19     1    180.0000      1.2134           2
    16    28    10    19     1      0.0000      0.4602           1
    16    28    13    21     1      0.0000      0.5439           3
    16    28    13    21     1    180.0000      1.2134           2
    16    28    13    21     1      0.0000      0.4602           1
    16    28    29    30     1      0.0000      0.0000           3
    17    16    27    23     1      0.0000      0.6527           3
    17    16    28    29     1      0.0000      0.7531           3
    17    16    28    29     1      0.0000      2.1338           1
    18    16    27    23     1      0.0000      0.6527           3
    18    16    28    29     1      0.0000      0.7531           3
    18    16    28    29     1      0.0000      2.1338           1
    19     1    21    22     1      0.0000      0.3347           3
    19     1    21    22     1      0.0000      0.3347           3
    19     4    27    23     1      0.0000      0.8786           3
    19    10    28    29     1      0.0000      0.8786           3
    20    19     1    21     1      0.0000      0.3347           3
    20    19     1    21     1      0.0000      0.3347           3
    20    19     4    27     1      0.0000      0.3347           3
    20    19     4    27     1      0.0000      0.3347           3
    20    19    10    28     1      0.0000      0.3347           3
    20    19    10    28     1      0.0000      0.3347           3
    21     7    27    23     1      0.0000      0.8786           3
    21    13    28    29     1      0.0000      0.8786           3
    22    21     7    27     1      0.0000      0.3347           3
    22    21     7    27     1      0.0000      0.3347           3
    22    21    13    28     1      0.0000      0.3347           3
    22    21    13    28     1      0.0000      0.3347           3
    23    27    16    28     1      0.0000      0.8786           3
    27    16    28    29     1      0.0000      0.8786           3


; (fudged) 14-nonbonded pairs are defined below

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


; ImProper Torsion parameters are defined below

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