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  [ defaults ]
[ defaults ]
  ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
   1 2 no 1.0 1.0
   1 2 no 1.0 1.0
 
 
  [atomtypes]
[atomtypes]
  ;name    mass      charge  ptype    sigma        epsilon
;name    mass      charge  ptype    sigma        epsilon
  IW    0            0.000      D  0.0          0.0
IW    0            0.000      D  0.0          0.0
  OWT4  15.99940      0.000      A  0.31644      0.77490
OWT4  15.99940      0.000      A  0.31644      0.77490
  HW    1.00800      0.000      A  0.00000E+00  0.00000E+00
HW    1.00800      0.000      A  0.00000E+00  0.00000E+00
 
 
 
 
  [moleculetype]
[moleculetype]
  ; name nrexcl
; name nrexcl
  water  1
water  1
 
 
  [atoms]
[atoms]
  ; nr type resnr residu atom cgnr charge
; nr type resnr residu atom cgnr charge
  1    OWT4 1    water  OW1  1    0        15.9994  
1    OWT4 1    water  OW1  1    0        15.9994  
  2    HW  1    water  HW2  1    0.5564    1.008
2    HW  1    water  HW2  1    0.5564    1.008
  3    HW  1    water  HW3  1    0.5564    1.008
3    HW  1    water  HW3  1    0.5564    1.008
  4    IW  1    water  MW4  1    -1.1128    0.0
4    IW  1    water  MW4  1    -1.1128    0.0
 
 
  [ bonds ]
[ bonds ]
  ; i    j      funct  length      Dr      beta
; i    j      funct  length      Dr      beta
  1      2      3      0.09419  432.580584  22.87
1      2      3      0.09419  432.580584  22.87
  1      3      3      0.09419  432.580584  22.87
1      3      3      0.09419  432.580584  22.87
  [ angles ]
[ angles ]
  ; i    j      k      funct  angle  force.c.
; i    j      k      funct  angle  force.c.
  2      1      3      1      107.4  367.810  
2      1      3      1      107.4  367.810
 
 
  [exclusions]
[exclusions]
  1      2      3      4
1      2      3      4
  2      1      2      4
2      1      2      4
  3      1      2      4
3      1      2      4
  4      1      2      3
4      1      2      3
 
 
 
 
  ; The position of the dummy is computed as follows:
; The position of the dummy is computed as follows:
  ;
;
  ; O
; O
  ;        
;      
  ;     D
;     D
  ;    
;    
  ; H H
; H H
  ;
;
  ; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ]
; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ]
  ;   0.01546 nm / [ cos (52.26 deg) * 0.09572 nm ]
;   0.01546 nm / [ cos (52.26 deg) * 0.09572 nm ]
 
 
  ; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1)
; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1)
 
 
 
 
  [dummies3]
[dummies3]
  ; Dummy from funct a b
; Dummy from funct a b
  4      1      2      3      1      0.13193828      0.13193828  
4      1      2      3      1      0.13193828      0.13193828  
 
 
 
 
  [system]
[system]
  water TIP4P/2005f
water TIP4P/2005f
 
 
  [molecules]
[molecules]
  water 500
water 500
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