echo            both
 units           real
 boundary        p p f

 timestep        1
 atom_style      full


 read_data       wetting.data

#group atoms to molecules
 group    O type 3
 group    H type 2
 group    carbon type 1
 group    water type 2 3
	
 
# water model: spc/e
 set  type 2 charge 0.4238
 set  type 3 charge -0.8476


 pair_style	lj/cut/coul/long 12.0

 pair_coeff     1  1     0.0700    3.9848    #C-C
 pair_coeff     2  2     0.0     0.0     #H-H   
 pair_coeff     3  3    0.1553    3.166    #O-O  
	
	
 pair_coeff     1  2      0.0     1.9924     #H-C
 pair_coeff     1  3     0.1043     3.5754     #O-C
 pair_coeff     2  3    0.0     0.0     #H-O    
   


 kspace_style pppm 1.0e-6
 kspace_modify slab 3.0

 bond_style    	harmonic              
 
 bond_coeff    	1 1000.00 1.000  #H-O

 
 neighbor	      2 bin
 neigh_modify     delay 0 every 1 check yes


velocity carbon set 0 0 0 units box
fix NOFORCE1 carbon setforce 0 0 0
fix top carbon wall/reflect zlo 0.0 zhi 100.7 units box

minimize 1.0e-4 1.0e-6 100 1000

#velocity water create 298.0 12345678 mom yes rot yes dist gaussian
#fix 1 water momentum 100 linear 1 1 1 angular

fix 1 water shake 1.0e-4 20 0 b 1


fix NVT1 water nvt temp 1.0 298.0 100


thermo 100 
thermo_style custom step temp pe ke etotal 
log logequi.txt  


dump 1 all custom 100 dump1.lammpstrj id type x y z
run 500000 
undump 1
reset_timestep 0
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