; 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    -0.129   A     0.3315   0.4134
h4         1     1.008     0.203   A     0.2536   0.0674
ca         6    12.010    -0.127   A     0.3315   0.4134
h4         1     1.008     0.203   A     0.2536   0.0674
ca         6    12.010    -0.128   A     0.3315   0.4134
h4         1     1.008     0.203   A     0.2536   0.0674
ca         6    12.010    -0.129   A     0.3315   0.4134
h4         1     1.008     0.203   A     0.2536   0.0674
ca         6    12.010    -0.011   A     0.3315   0.4134
h5         1     1.008     0.230   A     0.2447   0.0674
ca         6    12.010    -0.015   A     0.3315   0.4134
h5         1     1.008     0.231   A     0.2447   0.0674
ca         6    12.010    -0.015   A     0.3315   0.4134
h5         1     1.008     0.231   A     0.2447   0.0674
ca         6    12.010    -0.010   A     0.3315   0.4134
h5         1     1.008     0.230   A     0.2447   0.0674
c3         6    12.010    -0.043   A     0.3398   0.4510
h2         1     1.008     0.117   A     0.2244   0.0870
h2         1     1.008     0.117   A     0.2244   0.0870
h2         1     1.008     0.117   A     0.2244   0.0870
c3         6    12.010    -0.043   A     0.3398   0.4510
h2         1     1.008     0.117   A     0.2244   0.0870
h2         1     1.008     0.117   A     0.2244   0.0870
h2         1     1.008     0.117   A     0.2244   0.0870
cp         6    12.010     0.049   A     0.3315   0.4134
cp         6    12.010     0.049   A     0.3315   0.4134
nb         7    14.010     0.057   A     0.3384   0.3937
nb         7    14.010     0.057   A     0.3384   0.3937


; 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    -0.1293    12.0100
     2     h4       1      LIG     h01      1     0.2029     1.0080
     3     ca       1      LIG     c02      2    -0.1274    12.0100
     4     h4       1      LIG     h02      2     0.2032     1.0080
     5     ca       1      LIG     c03      3    -0.1277    12.0100
     6     h4       1      LIG     h03      3     0.2030     1.0080
     7     ca       1      LIG     c04      4    -0.1290    12.0100
     8     h4       1      LIG     h04      4     0.2030     1.0080
     9     ca       1      LIG     c05      5    -0.0109    12.0100
    10     h5       1      LIG     h05      5     0.2303     1.0080
    11     ca       1      LIG     c06      6    -0.0148    12.0100
    12     h5       1      LIG     h06      6     0.2306     1.0080
    13     ca       1      LIG     c07      7    -0.0152    12.0100
    14     h5       1      LIG     h07      7     0.2306     1.0080
    15     ca       1      LIG     c08      8    -0.0104    12.0100
    16     h5       1      LIG     h08      8     0.2303     1.0080
    17     c3       1      LIG     c09      9    -0.0434    12.0100
    18     h2       1      LIG     h09      9     0.1174     1.0080
    19     h2       1      LIG     h10      9     0.1174     1.0080
    20     h2       1      LIG     h11      9     0.1174     1.0080
    21     c3       1      LIG     c10     10    -0.0435    12.0100
    22     h2       1      LIG     h12     10     0.1174     1.0080
    23     h2       1      LIG     h13     10     0.1174     1.0080
    24     h2       1      LIG     h14     10     0.1174     1.0080
    25     cp       1      LIG     c11     11     0.0493    12.0100
    26     cp       1      LIG     c12     11     0.0492    12.0100
    27     nb       1      LIG     n13     12     0.0573    14.0100
    28     nb       1      LIG     n14     13     0.0574    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     9     1      0.1398     158393.689
     1    25     1      0.1406     154155.297
     3     4     1      0.1089     163238.761
     3    11     1      0.1398     158393.689
     3    25     1      0.1406     154155.297
     5     6     1      0.1089     163238.761
     5    13     1      0.1398     158393.689
     5    26     1      0.1406     154155.297
     7     8     1      0.1089     163238.761
     7    15     1      0.1398     158393.689
     7    26     1      0.1406     154155.297
     9    10     1      0.1088     164167.609
     9    27     1      0.1339     173318.017
    11    12     1      0.1088     164167.609
    11    27     1      0.1339     173318.017
    13    14     1      0.1088     164167.609
    13    28     1      0.1339     173318.017
    15    16     1      0.1088     164167.609
    15    28     1      0.1339     173318.017
    17    18     1      0.1096     157874.873
    17    19     1      0.1096     157874.873
    17    20     1      0.1096     157874.873
    17    27     1      0.1456     140038.481
    21    22     1      0.1096     157874.873
    21    23     1      0.1096     157874.873
    21    24     1      0.1096     157874.873
    21    28     1      0.1456     140038.481
    25    26     1      0.1485     116147.840


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1     9    10     1      114.65      217.14960
     1     9    27     1      122.94      363.37622
     1    25     3     1      118.38      288.18137
     1    25    26     1      121.11      276.65027
     2     1     9     1      120.34      203.17922
     2     1    25     1      120.09      202.52234
     3    11    12     1      114.65      217.14960
     3    11    27     1      122.94      363.37622
     3    25    26     1      121.11      276.65027
     4     3    11     1      120.34      203.17922
     4     3    25     1      120.09      202.52234
     5    13    14     1      114.65      217.14960
     5    13    28     1      122.94      363.37622
     5    26     7     1      118.38      288.18137
     5    26    25     1      121.11      276.65027
     6     5    13     1      120.34      203.17922
     6     5    26     1      120.09      202.52234
     7    15    16     1      114.65      217.14960
     7    15    28     1      122.94      363.37622
     7    26    25     1      121.11      276.65027
     8     7    15     1      120.34      203.17922
     8     7    26     1      120.09      202.52234
     9     1    25     1      120.69      286.16050
     9    27    11     1      117.22      294.36951
     9    27    17     1      123.40      271.96000
    10     9    27     1      115.82      268.36594
    11     3    25     1      120.69      286.16050
    11    27    17     1      123.40      271.96000
    12    11    27     1      115.82      268.36594
    13     5    26     1      120.69      286.16050
    13    28    15     1      117.22      294.36951
    13    28    21     1      123.40      271.96000
    14    13    28     1      115.82      268.36594
    15     7    26     1      120.69      286.16050
    15    28    21     1      123.40      271.96000
    16    15    28     1      115.82      268.36594
    18    17    19     1      110.20      161.18023
    18    17    20     1      110.20      161.18023
    18    17    27     1      111.00      196.64800
    19    17    20     1      110.20      161.18023
    19    17    27     1      111.00      196.64800
    20    17    27     1      111.00      196.64800
    22    21    23     1      110.20      161.18023
    22    21    24     1      110.20      161.18023
    22    21    28     1      111.00      196.64800
    23    21    24     1      110.20      161.18023
    23    21    28     1      111.00      196.64800
    24    21    28     1      111.00      196.64800


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     9    27    11     1    180.0000     20.0832           2
     1     9    27    17     1    180.0000     20.0832           2
     1    25     3     4     1    180.0000     15.1670           2
     1    25     3    11     1    180.0000     15.1670           2
     1    25    26     5     1    180.0000      3.3263           2
     1    25    26     7     1    180.0000      3.3263           2
     2     1     9    10     1    180.0000     15.1670           2
     2     1     9    27     1    180.0000     15.1670           2
     2     1    25     3     1    180.0000     15.1670           2
     2     1    25    26     1    180.0000     15.1670           2
     3    11    27     9     1    180.0000     20.0832           2
     3    11    27    17     1    180.0000     20.0832           2
     3    25     1     9     1    180.0000     15.1670           2
     3    25    26     5     1    180.0000      3.3263           2
     3    25    26     7     1    180.0000      3.3263           2
     4     3    11    12     1    180.0000     15.1670           2
     4     3    11    27     1    180.0000     15.1670           2
     4     3    25    26     1    180.0000     15.1670           2
     5    13    28    15     1    180.0000     20.0832           2
     5    13    28    21     1    180.0000     20.0832           2
     5    26     7     8     1    180.0000     15.1670           2
     5    26     7    15     1    180.0000     15.1670           2
     6     5    13    14     1    180.0000     15.1670           2
     6     5    13    28     1    180.0000     15.1670           2
     6     5    26     7     1    180.0000     15.1670           2
     6     5    26    25     1    180.0000     15.1670           2
     7    15    28    13     1    180.0000     20.0832           2
     7    15    28    21     1    180.0000     20.0832           2
     7    26     5    13     1    180.0000     15.1670           2
     8     7    15    16     1    180.0000     15.1670           2
     8     7    15    28     1    180.0000     15.1670           2
     8     7    26    25     1    180.0000     15.1670           2
     9     1    25    26     1    180.0000     15.1670           2
     9    27    11    12     1    180.0000     20.0832           2
     9    27    17    18     1      0.0000      0.0000           2
     9    27    17    19     1      0.0000      0.0000           2
     9    27    17    20     1      0.0000      0.0000           2
    10     9     1    25     1    180.0000     15.1670           2
    10     9    27    11     1    180.0000     20.0832           2
    10     9    27    17     1    180.0000     20.0832           2
    11     3    25    26     1    180.0000     15.1670           2
    11    27    17    18     1      0.0000      0.0000           2
    11    27    17    19     1      0.0000      0.0000           2
    11    27    17    20     1      0.0000      0.0000           2
    12    11     3    25     1    180.0000     15.1670           2
    12    11    27    17     1    180.0000     20.0832           2
    13     5    26    25     1    180.0000     15.1670           2
    13    28    15    16     1    180.0000     20.0832           2
    13    28    21    22     1      0.0000      0.0000           2
    13    28    21    23     1      0.0000      0.0000           2
    13    28    21    24     1      0.0000      0.0000           2
    14    13     5    26     1    180.0000     15.1670           2
    14    13    28    15     1    180.0000     20.0832           2
    14    13    28    21     1    180.0000     20.0832           2
    15     7    26    25     1    180.0000     15.1670           2
    15    28    21    22     1      0.0000      0.0000           2
    15    28    21    23     1      0.0000      0.0000           2
    15    28    21    24     1      0.0000      0.0000           2
    16    15     7    26     1    180.0000     15.1670           2
    16    15    28    21     1    180.0000     20.0832           2
    25     1     9    27     1    180.0000     15.1670           2
    25     3    11    27     1    180.0000     15.1670           2
    26     5    13    28     1    180.0000     15.1670           2
    26     7    15    28     1    180.0000     15.1670           2


; (fudged) 14-nonbonded pairs are defined below

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


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     9     2    25     1    180.0000      4.6024           2
     3    11     4    25     1    180.0000      4.6024           2
     5    13     6    26     1    180.0000      4.6024           2
     7    15     8    26     1    180.0000      4.6024           2
     9    10     1    27     1    180.0000      4.6024           2
    11    12     3    27     1    180.0000      4.6024           2
    13    14     5    28     1    180.0000      4.6024           2
    15    16     7    28     1    180.0000      4.6024           2
    25     3     1    26     1    180.0000      4.6024           2
    26     7     5    25     1    180.0000      4.6024           2
    27    11     9    17     1    180.0000      4.6024           2