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