# Input File for first step of Contact angle Calculation 

#Input file for creating water molecules 
units	metal 	
dimension 3 
boundary p p p 

#atom_style defines what style of atoms to use in a simulation. This determines what attributes are associated with the atoms.
# This command must be used before the simulation setup 

atom_style	full

read_data	water.data.txt
replicate 2 2 2 
 
pair_style	lj/cut/coul/long 10 12  
# LJ with long-range Coulomb
# The cut-off radii of 10 Å and 12 Å were respectively considered for L-J and columbic interactions

kspace_style	pppm 1.0e-4
pair_coeff	1 1 0.15535 3.166
pair_coeff	* 2 0.0000 0.0000	

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 0.5

neighbor        2.0 bin 
neigh_modify	every 1 delay 10 check yes

velocity	all create 300 432567 dist uniform

timestep	0.001
# Default timestep is 1 fs . To change this, timestep command is used 
# After this command it is set to 2 fs .  
 
thermo_style    one
dump 		1 all custom 1000 dumpwater.comp_*. id xs ys zs type type 

minimize	1.0e-6 0.0001 100000 200000
run 10000

fix		1 all shake 0.00001 20 0 b 1 a 1
fix		2 all nvt temp 300.0 300.0 100.0
run 400000

write_data contact1.dat

print "All done "