echo            both
 units           real
 boundary        p p f
 processors      * * 1
 
 timestep        1
 atom_style      full

 read_data       wet.data

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


 pair_style	lj/cut/coul/long 12.0

 pair_coeff     3  3     0.01544    3.214    #C-C
 pair_coeff     1  1     0.0     0.0     #H-H   
 pair_coeff     2  2    0.1553    3.166    #O-O  
	
	
 pair_coeff     1  3      0.0     1.607     #H-C
 pair_coeff     2  3      0.04896     3.19     #O-C
 pair_coeff     1  2    0.0     0.0     #H-O    
   
   
 bond_style    	harmonic              
 angle_style   	harmonic
 bond_coeff    	1 1000.00 1.000  # H-O
 angle_coeff   	1 100.0 109.47   #H-O-H

 neighbor	      2 bin
 neigh_modify     exclude group carbon carbon
 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 all wall/reflect zlo 0.0 zhi 110.7 units box

velocity water set 0.0 0.0 0.0

##############
region le_sphere sphere 49.0 50.0 28.0 29.0 
fix wall1 water wall/region le_sphere harmonic 1000000.0 0.0 2.5 

###################

kspace_style pppm 1.0e-6
kspace_modify slab 3.0

minimize 1.0e-4 1.0e-6 1000 10000

fix 1 water shake 1.0e-4 20 10000 b 1 a 1


fix NVT1 water nvt temp 1.0 300.0 100.0  #Tdamp 100


compute com water com

 reset_timestep 0
 thermo_style custom step c_NVT1_temp pe ke c_com[*]
 thermo 1000 
 log logequi.txt 
 
 dump 1 all custom 10000 dump1.lammpstrj id type xu yu zu
 
 run 250000
 undump 1
 reset_timestep 0
#######################################################