; 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
ci         6    12.010     0.213   A     0.3581   0.4728
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
n4         7    14.010    -0.130   A     0.2500  16.2122
hn         1     1.008     0.050   A     0.1106   0.0418
hn         1     1.008     0.050   A     0.1106   0.0418
hn         1     1.008     0.050   A     0.1106   0.0418
ci         6    12.010     0.272   A     0.3581   0.4728
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
ci         6    12.010     0.272   A     0.3581   0.4728
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
ci         6    12.010     0.272   A     0.3581   0.4728
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
hc         1     1.008    -0.039   A     0.2600   0.0870
si        16    28.010    -0.616   A     0.3168   0.0628


; 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     ci       1      LIG     c06      1     0.2133    12.0100
     2     hc       1      LIG     h01      1    -0.0393     1.0080
     3     hc       1      LIG     h02      1    -0.0393     1.0080
     4     n4       1      LIG     n07      2    -0.1298    14.0100
     5     hn       1      LIG     h03      2     0.0497     1.0080
     6     hn       1      LIG     h04      2     0.0497     1.0080
     7     hn       1      LIG     h05      2     0.0497     1.0080
     8     ci       1      LIG     c08      3     0.2719    12.0100
     9     hc       1      LIG     h06      3    -0.0393     1.0080
    10     hc       1      LIG     h07      3    -0.0393     1.0080
    11     hc       1      LIG     h08      3    -0.0393     1.0080
    12     ci       1      LIG     c09      4     0.2719    12.0100
    13     hc       1      LIG     h09      4    -0.0393     1.0080
    14     hc       1      LIG     h10      4    -0.0393     1.0080
    15     hc       1      LIG     h11      4    -0.0393     1.0080
    16     ci       1      LIG     c10      5     0.2719    12.0100
    17     hc       1      LIG     h12      5    -0.0393     1.0080
    18     hc       1      LIG     h13      5    -0.0393     1.0080
    19     hc       1      LIG     h14      5    -0.0393     1.0080
    20     si       1      LIG     si01     6    -0.6160    28.0100


; 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      0.1490     128017.848
     1    20     1      0.1884      93424.536
     4     5     1      0.1030     202032.809
     4     6     1      0.1030     202032.809
     4     7     1      0.1030     202032.809
     8     9     1      0.1097     157284.929
     8    10     1      0.1097     157284.929
     8    11     1      0.1097     157284.929
     8    20     1      0.1884      93424.536
    12    13     1      0.1097     157284.929
    12    14     1      0.1097     157284.929
    12    15     1      0.1097     157284.929
    12    20     1      0.1884      93424.536
    16    17     1      0.1097     157284.929
    16    18     1      0.1097     157284.929
    16    19     1      0.1097     157284.929
    16    20     1      0.1884      93424.536


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1     4     5     1      109.54      199.95336
     1     4     6     1      109.54      199.95336
     1     4     7     1      109.54      199.95336
     1    20     8     1      109.83      131.54496
     1    20    12     1      109.83      131.54496
     1    20    16     1      109.83      131.54496
     2     1     3     1      107.58      163.00864
     2     1     4     1      109.18      211.66856
     2     1    20     1      111.17      153.34360
     3     1     4     1      109.18      211.66856
     3     1    20     1      111.17      153.34360
     4     1    20     1      110.87      262.62968
     5     4     6     1      108.30      167.44368
     5     4     7     1      108.30      167.44368
     6     4     7     1      108.30      167.44368
     8    20    12     1      109.83      131.54496
     8    20    16     1      109.83      131.54496
     9     8    10     1      107.58      163.00864
     9     8    11     1      107.58      163.00864
     9     8    20     1      111.17      153.34360
    10     8    11     1      107.58      163.00864
    10     8    20     1      111.17      153.34360
    11     8    20     1      111.17      153.34360
    12    20    16     1      109.83      131.54496
    13    12    14     1      107.58      163.00864
    13    12    15     1      107.58      163.00864
    13    12    20     1      111.17      153.34360
    14    12    15     1      107.58      163.00864
    14    12    20     1      111.17      153.34360
    15    12    20     1      111.17      153.34360
    17    16    18     1      107.58      163.00864
    17    16    19     1      107.58      163.00864
    17    16    20     1      111.17      153.34360
    18    16    19     1      107.58      163.00864
    18    16    20     1      111.17      153.34360
    19    16    20     1      111.17      153.34360


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1    20     8     9     1      0.0000      0.3276           3
     1    20     8    10     1      0.0000      0.3276           3
     1    20     8    11     1      0.0000      0.3276           3
     1    20    12    13     1      0.0000      0.3276           3
     1    20    12    14     1      0.0000      0.3276           3
     1    20    12    15     1      0.0000      0.3276           3
     1    20    16    17     1      0.0000      0.3276           3
     1    20    16    18     1      0.0000      0.3276           3
     1    20    16    19     1      0.0000      0.3276           3
     2     1     4     5     1      0.0000      0.0000           2
     2     1     4     6     1      0.0000      0.0000           2
     2     1     4     7     1      0.0000      0.0000           2
     2     1    20     8     1      0.0000      0.3276           3
     2     1    20    12     1      0.0000      0.3276           3
     2     1    20    16     1      0.0000      0.3276           3
     3     1     4     5     1      0.0000      0.0000           2
     3     1     4     6     1      0.0000      0.0000           2
     3     1     4     7     1      0.0000      0.0000           2
     3     1    20     8     1      0.0000      0.3276           3
     3     1    20    12     1      0.0000      0.3276           3
     3     1    20    16     1      0.0000      0.3276           3
     4     1    20     8     1      0.0000      0.3276           3
     4     1    20    12     1      0.0000      0.3276           3
     4     1    20    16     1      0.0000      0.3276           3
     5     4     1    20     1      0.0000      0.0000           2
     6     4     1    20     1      0.0000      0.0000           2
     7     4     1    20     1      0.0000      0.0000           2
     8    20    12    13     1      0.0000      0.3276           3
     8    20    12    14     1      0.0000      0.3276           3
     8    20    12    15     1      0.0000      0.3276           3
     8    20    16    17     1      0.0000      0.3276           3
     8    20    16    18     1      0.0000      0.3276           3
     8    20    16    19     1      0.0000      0.3276           3
     9     8    20    12     1      0.0000      0.3276           3
     9     8    20    16     1      0.0000      0.3276           3
    10     8    20    12     1      0.0000      0.3276           3
    10     8    20    16     1      0.0000      0.3276           3
    11     8    20    12     1      0.0000      0.3276           3
    11     8    20    16     1      0.0000      0.3276           3
    12    20    16    17     1      0.0000      0.3276           3
    12    20    16    18     1      0.0000      0.3276           3
    12    20    16    19     1      0.0000      0.3276           3
    13    12    20    16     1      0.0000      0.3276           3
    14    12    20    16     1      0.0000      0.3276           3
    15    12    20    16     1      0.0000      0.3276           3


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1    9  1 
    1   10  1 
    1   11  1 
    1   13  1 
    1   14  1 
    1   15  1 
    1   17  1 
    1   18  1 
    1   19  1 
    2    5  1 
    2    6  1 
    2    7  1 
    2    8  1 
    2   12  1 
    2   16  1 
    3    5  1 
    3    6  1 
    3    7  1 
    3    8  1 
    3   12  1 
    3   16  1 
    4    8  1 
    4   12  1 
    4   16  1 
    5   20  1 
    6   20  1 
    7   20  1 
    8   13  1 
    8   14  1 
    8   15  1 
    8   17  1 
    8   18  1 
    8   19  1 
    9   12  1 
    9   16  1 
   10   12  1 
   10   16  1 
   11   12  1 
   11   16  1 
   12   17  1 
   12   18  1 
   12   19  1 
   13   16  1 
   14   16  1 
   15   16  1 


; ImProper Torsion parameters are defined below

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