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