Editing TIP4P2005f-N500.top

[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
  1		2		no		1.0	1.0

[atomtypes]
;name     mass      charge   ptype    sigma        epsilon
IW     0             0.000       D   0.0           0.0
OWT4   15.99940       0.000       A   0.31644       0.77490
HW     1.00800       0.000       A   0.00000E+00   0.00000E+00


[moleculetype]
; name nrexcl
water  1

[atoms]
; nr type resnr residu atom cgnr charge
1     OWT4 1     water  OW1  1     0         15.9994 
2     HW   1     water  HW2  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

[ bonds ]
; i     j       funct   length       Dr      beta
1       2       3       0.09419  432.580584  22.87
1       3       3       0.09419  432.580584  22.87
[ angles ]
; i     j       k       funct   angle   force.c.
2       1       3       1       107.4   367.810

[exclusions]
1       2       3       4
2       1       2       4
3       1       2       4
4       1       2       3


; The position of the dummy is computed as follows:
;
;		O
;  	      
;	    	D
;	  
;	H		H
;
; const = distance (OD) / [ cos (angle(DOH)) 	* distance (OH) ]
;	  0.01546 nm	/ [ cos (52.26 deg)	* 0.09572 nm	]

; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1)


[dummies3]
; Dummy from			funct	a		b
4       1       2       3       1       0.13193828      0.13193828 


[system]
water TIP4P/2005f

[molecules]
water 500