#-------------------------Initialization---------------------
processors			1 1 1
units				real
atom_style			full
boundary			p p p

#-----------------Force Fields and interactions--------------
bond_style			harmonic
angle_style			harmonic
dihedral_style		harmonic
improper_style		cvff
pair_style			lj/cut/coul/cut 10.0 8.0

#-------------Atom definition--Input Geometry File-----------
read_data			new.data
pair_modify			mix geometric

#-----------------------Neighbor Setting---------------------
neighbor			2.0 bin
neigh_modify		delay 1
timestep			1.0
fix					e0 all nve/limit 0.0005

#----------Silica Epoxy Group/ Boundary Conditions-----------
region				1 block	-0.069857 25.350143 0.219866 27.694866 0.869611 53.704087 units box
group				hold_substrate region 1
group				Epoxy id <> 951 999
group				water id > 999
group				substrate subtract all Epoxy water
dump				1 all xtc 100 all_10ns.xtc

#------------------Step 1: Optimization----------------------
thermo_style		custom step temp fmax etotal epair press vol
thermo				100
min_style			cg
minimize			0.0 1.0e-8 1000 2000
min_modify			dmax 0.2
velocity			all create 300.00 375689
velocity			hold_substrate set 0.0 0.0 0.0 units box
fix					bc1 hold_substrate setforce 0.0 0.0 0.0
run					500
unfix				e0
fix					e1 all nve
fix					tempcontrol all temp/berendsen 300.0 300.0 100.0
run					500
minimize			0.0 1.0e-8 500 1000
run					500
minimize			0.0 1.0e-8 500 1000
run					500
minimize			0.0 1.0e-8 500 1000
run					500

#------------------------------------------------------------------------
#			END OF BASICSET-UP
#------------------------------------------------------------------------