units real
boundary p p p 
atom_style full

read_data   polymer-water.data
#read_restart .restart


neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes


mass 1  72.0  
mass 2  43.0 
mass 3  28.0 
mass 4  41.0 
mass 5  58.0  
mass 6  56.0 
mass 7  44.0  
mass 8  31.0 


bond_style hybrid harmonic zero 
bond_coeff 1    zero     3.0     
bond_coeff 2    zero     3.0       
bond_coeff 3    harmonic  2.987572 4.7       	
bond_coeff 4    harmonic  5.97514  4.15     
bond_coeff 5    harmonic  2.987572 4.7         
bond_coeff 6    harmonic  2.987572 4.7      	
bond_coeff 7    harmonic  20.3155  3.3      
bond_coeff 8    harmonic  20.3155  3.3    
bond_coeff 9    zero    3.0        
bond_coeff 10   harmonic  2.987572 4.7     	


angle_style hybrid cosine/squared harmonic zero 
angle_coeff  1       harmonic              4.780110 129  
angle_coeff  2       zero          90    
angle_coeff  3       cosine/squared        2.987572 170   
angle_coeff  4       zero          90      
angle_coeff  5       cosine/squared        2.987572 170     
angle_coeff  6       cosine/squared        10.15774 130      
angle_coeff  7       cosine/squared        2.987572 170  
angle_coeff  8       harmonic              4.780110 170  
angle_coeff  9       cosine/squared        2.987572 170      
angle_coeff  10      zero          90    
angle_coeff  11      zero          90   
angle_coeff  12      cosine/squared        2.987572 170     
angle_coeff  13      cosine/squared        4.780110 102   
angle_coeff  14      cosine/squared        2.987572 170    
angle_coeff  15      cosine/squared        10.15774 130      
angle_coeff  16      harmonic              5.975140 122      
angle_coeff  17      harmonic              4.780110 170    
angle_coeff  18      cosine/squared        4.780110 102    



pair_style    lj/gromacs/coul/gromacs 9 12
pair_coeff 1  1    1.195029 4.7
pair_coeff 1  2    0.717017 4.3      
pair_coeff 1  3    0.483986 4.3      
pair_coeff 1  4    0.412385 4.3      
pair_coeff 1  5    0.956023 4.7
pair_coeff 1  6    0.478011 4.7
pair_coeff 1  7    0.836520 4.7
pair_coeff 1  8    0.836520 4.7
pair_coeff 2  2    0.836520 4.7
pair_coeff 2  3    0.555688 4.3     
pair_coeff 2  4    0.483986 4.3     
pair_coeff 2  5    0.956023 4.7
pair_coeff 2  6    0.645315 4.7
pair_coeff 2  7    0.836520 4.7
pair_coeff 2  8    0.836520 4.7
pair_coeff 3  3    0.627390 4.3     
pair_coeff 3  4    0.555688 4.3     
pair_coeff 3  5    0.740918 4.7
pair_coeff 3  6    0.740918 4.7
pair_coeff 3  7    0.836520 4.7
pair_coeff 3  8    0.836520 4.7
pair_coeff 4  4    0.627390 4.3     
pair_coeff 4  5    0.645315 4.7
pair_coeff 4  6    0.836520 4.7
pair_coeff 4  7    0.740918 4.7
pair_coeff 4  8    0.740918 4.7
pair_coeff 5  5    0.836520 4.7
pair_coeff 5  6    0.645315 4.7
pair_coeff 5  7    0.836520 4.7
pair_coeff 5  8    0.836520 4.7
pair_coeff 6  6    0.836520 4.7
pair_coeff 6  7    0.645315 4.7
pair_coeff 6  8    0.645315 4.7
pair_coeff 7  7    0.836520 4.7
pair_coeff 7  8    0.836520 4.7
pair_coeff 8  8    0.836520 4.7


minimize 1.0e-4 1.0e-6 1000 100000
 

fix 1 all npt temp 300 300 200.0 iso 1.0 1.0 2000.0
fix 2 all shake 0.0001 1000 1000 b 1 2 9 a 2 4 10 11
 

thermo    1000
thermo_style  custom step temp vol press density pe ke etotal enthalpy epair ecoul evdwl elong 

#dump 1 all movie 2000 a.mpg type type zoom 1.5 view 0 0 center s 0.5 0.5 0.5 size 1200 800
dump 2 all image 1000 a*.jpg type type zoom 2.5 adiam 1.5 size 1280 720

dump 3 all xyz 1000  element300.xyz   
dump_modify 3 element P4 Na C4 C2 SNa C1 SN0 N0

dump 4 all xyz 1000  number300.xyz  

dump            dump_traj all dcd 1000 traj300.dcd  
dump_modify     dump_traj sort id unwrap yes
write_data              traj300.data  

dump 6 all custom 1000 cgmartinipae2pmeeecl2-300K500water.lammpstrj id mol type x y z ix iy iz 


restart 5000  *.restart

timestep  2
run       200000