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[ 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