# 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]
color id=4 rgb=[0.5,0.4,0.3]

# define the box
box cell=[50,50,50]

# then some particles
particle m=1827.8 q=1.0 r=0.701 p=[0.0,0.0,0.0] x=[0.0,0.0,0.0]    c=1 id=1

particle                                      x=[2.5,0.0,0.0]    c=0 id=2
particle                                      x=[0.0,2.5,0.0]        
particle                                      x=[0.0,0.0,2.5]    c=2 id=4
particle                                      x=[-2.5,0.0,0.0]   c=0 
particle                                      x=[0.0,-2.5,0.0]       
particle                                      x=[0.0,0.0,-2.5]   c=2 id=7

scale     x=5.0 y=5.0 z=5.0

translate x=-2 y=2 z=2

particle                                      x=[-1,1,1]   c=3  id=8
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]        

translate x=2 y=-2 z=2

particle                                      x=[-1,1,1]      id=16
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]        

translate x=2 y=2 z=-2

particle                                      x=[-1,1,1]     id=24
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]      

translate x=-2 y=2 z=-2

particle                                      x=[-1,1,1]     id=32
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]     
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]      

translate x=2 y=-2 z=-2

particle                                      x=[-1,1,1]    id=40
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]      

translate x=-2 y=-2 z=-2

particle                                      x=[-1,1,1]    id=48
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]      

translate x=-2 y=-2 z=2

particle                                      x=[-1,1,1]        id=56
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]      

translate x=2 y=2 z=2
rotate deg=45 axis=[1.0,0.0,1.0]

particle                                      x=[-1,1,1]    c=4   id=64
particle                                      x=[1,-1,1]        
particle                                      x=[1,1,-1]       
particle                                      x=[-1,-1,1]      
particle                                      x=[1,-1,-1]      
particle                                      x=[-1,1,-1]      
particle                                      x=[-1,-1,-1]     
particle                                      x=[1,1,1]      

# then the interactions

interaction harmonic id=5000 f=0.5 r0=2.5                                 { 7 to 2 1 }
interaction rydberg f=4.8286 r0=1.40 exp=2.23 a1=2.282 a2=1.555 a3=0.7533 { 4 7 }

interaction harmonic f=0.25 r0=4.5                                        { 8 to 15 }
interaction harmonic f=0.25 r0=4.5                                        { 16 to 23 }
interaction harmonic f=0.25 r0=4.5                                        { 24 to 31 }
interaction harmonic f=0.25 r0=4.5                                        { 32 to 39 }
interaction harmonic f=0.25 r0=4.5                                        { 40 to 47 }
interaction harmonic f=0.25 r0=4.5                                        { 48 to 55 }
interaction harmonic f=0.25 r0=4.5                                        { 56 to 63 }
interaction harmonic f=0.25 r0=4.5                                        { 64 to 71 }

interaction lennardjones f=0.125 r0=4.5                                   { all }   

# interaction morse f=1.0 r0=1.0 exp=1.0                                    { }
# interaction gravity f=1.0                                                 { }
# interaction coulomb f=1.0                                                 { }

# set some conformation data if needed
conformation n=250 error=1.0E-04 maxstep=0.5

# setup some temperature
temperature k=3.166829379841521e-06 initial=273
 
# and finaly the dynamics statement
dynamics dt=4.13411 tend=4134110.5461 t=0.0 error=3.67493E-6