# The following input file describes water according to the SPC/E model, but 
# allows the water to be a non-ridgid rotor. The equilibrium geometry of the water
# is taken to be the one of the SPC/E model, the charges on the H's and O's and the
# Lennard-Jonnes of the O-O is also taken from the SPC/E model, the OH bond stretch,
# and the H-O-H bond bending potentials are taken from the Ferguson force-field.
#
# The obtained water force-field closely resembles the Ferguson force-field. The 
# difference is in the fact that our field does not have a cubic bond stretching OH
# potential contirbution. Furgeson took the same functional form, with the cubic term
# and used the parameters according to an SPC-like model (he used slightly different
# parameter values, if you are precise about things ;-). Our field, in the
# equilibrium geometry of H2O, corresponds to the SPC/E force-field.
#
# REFS.    Ferguson:     D. Ferguson, J. Comput. Chem., 16 (1995) 501.
#          SPC & SPC/E:  H. J. C. Berendsen, J. P. M. Postma, W. F. von Gunsteren,
#                        J. Hermans, Intermolecular Forces, B. Pullman ed., Reidel:
#          		 Dordrecht, Holland, 1981, 331-342.        
#

# first define some colors
color id=0 rgb=[1.0,1.0,1.0]
color id=1 rgb=[1.0,0.0,0.0]
color id=2 rgb=[0.0,1.0,0.0]
color id=3 rgb=[0.0,0.0,1.0]

# define the dynamical box
box periodic=[25,25,25]

# then a water molecule
translate x=0.0 y=0.0 z=0.0
rotate deg=0 axis=[1.0,0.0,0.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=1
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for a water molecule
interaction bending  fcos=0.1789 deg=109.47 { 1 3 2 }
interaction harmonic f=1.7450 r0=1.89       { 1 3 }
interaction harmonic f=1.7450 r0=1.89       { 2 3 }

# then another water molecule
translate x=6.0 y=-3.0 z=0.0
rotate deg=45 axis=[1.0,0.0,0.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=4
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 4 6 5 }
interaction harmonic f=1.7450 r0=1.89       { 4 6 }
interaction harmonic f=1.7450 r0=1.89       { 5 6 }

# then another water molecule
translate x=0.0 y=-6.0 z=3.0
rotate deg=90 axis=[1.0,0.0,0.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=7
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 7 9 8 }
interaction harmonic f=1.7450 r0=1.89       { 7 9 }
interaction harmonic f=1.7450 r0=1.89       { 9 8 }

# then another water molecule
translate x=-10.0 y=2.0 z=3.0
rotate deg=45 axis=[0.0,1.0,0.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=10
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 10 12 11 }
interaction harmonic f=1.7450 r0=1.89       { 10 12 }
interaction harmonic f=1.7450 r0=1.89       { 12 11 }

# then another water molecule
translate x=-4.0 y=-4.0 z=2.0
rotate deg=81 axis=[0.0,0.0,1.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=13
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 13 15 14 }
interaction harmonic f=1.7450 r0=1.89       { 13 15 }
interaction harmonic f=1.7450 r0=1.89       { 15 14 }

# then another water molecule
translate x=-4.0 y=4.0 z=-2.0
rotate deg=14 axis=[1.0,0.0,1.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=16
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 16 18 17 }
interaction harmonic f=1.7450 r0=1.89       { 16 18 }
interaction harmonic f=1.7450 r0=1.89       { 18 17 }

# then another water molecule
translate x=-2.0 y=-5.0 z=-3.0
rotate deg=95 axis=[0.0,1.0,1.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=19
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 19 21 20 }
interaction harmonic f=1.7450 r0=1.89       { 19 21 }
interaction harmonic f=1.7450 r0=1.89       { 21 20 }


# then another water molecule
translate x=-1.0 y=-2.0 z=0.0
rotate deg=95 axis=[1.0,1.0,1.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=22
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 22 24 23 }
interaction harmonic f=1.7450 r0=1.89       { 22 24 }
interaction harmonic f=1.7450 r0=1.89       { 24 23 }


# then another water molecule
translate x=-3.0 y=-2.0 z=-1.0
rotate deg=20 axis=[1.0,1.0,1.0]

particle m=1827.8 q=0.4238 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]  c=0 id=25
particle                                           x=[0.0,6.0,0.0]     
particle m=29165.1 q=-0.8476 r=1.38                x=[0.0,3.0,3.0]  c=1 

# now the interactions for the water molecule
interaction bending  fcos=0.1789 deg=109.47 { 25 27 26 }
interaction harmonic f=1.7450 r0=1.89       { 25 27 }
interaction harmonic f=1.7450 r0=1.89       { 27 26 }

# total O's interaction
interaction lennardjones f=2.4765E-4 r0=6.71554  { 3 6 9 12 15 18 21 24 27 }

# total coulomb potential
interaction coulomb f=1.0     { all }

# find stable situation first
conformation n=10000 error=1.0E-10 maxstep=2.5

# setup the initial temperature
temperature k=3.166829379841521e-06 constant=273 tau=206.7055

# and finaly the dynamics statement, run for 100 ps with steps of 0.1 fs 
dynamics dt=4.13411 tend=4134110.5461 t=0.0 error=3.67493E-6