#Init
	variable f index water
	log     $f.log
	variable freq equal 100
	
	units real 
	dimension 3 
	boundary p p p 
	atom_style full 

#Model
	read_data $f.xrd 
	
#Set
	#Force
			bond_style      harmonic
			angle_style     harmonic

			bond_coeff      1 140.52 0.9572
			angle_coeff     1 62.07052876 104.52	
	
			#pair_style hybrid lj/cut/coul/long/tip4p 1 2 1 1 0.1250 10.0 lj/cut 9.0 
			pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.1250 10.0 9.0  
			pair_coeff 1 1 lj/cut/coul/long/tip4p 0.162750 3.16435 
			pair_coeff 2 2 lj/cut/coul/long/tip4p 0.000000 0.0000 
			pair_coeff 1 2 lj/cut/coul/long/tip4p 0.000000 0.0000 
			
			kspace_style    pppm/tip4p 1.0e-4
			kspace_modify   order 4			
			
	#Param
			#neighbor	5.0 bin
			neigh_modify delay 0 every 1 check yes
	
#Proc
	#Equi
		#Fix
		  #velocity all create tmin 2349852 mom yes rot yes sum yes dist gaussian 

		#Out
			thermo_style custom step pe temp pxx pyy pzz lx ly lz 
			timestep	1.0
		#Run
			min_style cg
			min_modify line quadratic
			minimize	1.0e-6 0.001 10000 100000
			
			thermo ${freq}	
			dump		1 all xyz ${freq} $f.xyz

			#fix 1 water npt 300.0 300.0 100.0 aniso 0.0 0.0 0.0 0.0 0.0 0.0 100.0 dilate partial
			fix 1 all nvt 300.0 300.0 5.0 
			run 10000