#graphene oxide 

units real
atom_style full
dimension 3
neighbor 2.0 bin
boundary p p p


read_data data.data

#pair potentials
pair_style hybrid/overlay reax/c lmp_control checkqeq no safezone 1.2 mincap 100 lj/cut/coul/long  10.0
pair_coeff * * reax/c ffield.reax.cho C O O H NULL NULL
pair_coeff 5 5 lj/cut/coul/long 0.1553  3.166
pair_coeff 5 6 lj/cut/coul/long 0 0
pair_coeff 6 6 lj/cut/coul/long 0 0
pair_coeff 1 5 lj/cut/coul/long 0.0937 3.19
pair_coeff 1 6 lj/cut/coul/long 0 0
pair_coeff 2 5 lj/cut/coul/long 0.1475 3.033
pair_coeff 2 6 lj/cut/coul/long 0 0
pair_coeff 3 5 lj/cut/coul/long 0.1625 3.118
pair_coeff 3 6 lj/cut/coul/long 0 0
pair_coeff 4 5 lj/cut/coul/long 0 0
pair_coeff 4 6 lj/cut/coul/long 0 0
pair_modify mix arithmetic 


bond_style harmonic
bond_coeff 1 450 1.0

angle_style harmonic
angle_coeff 1 55 109.47


neigh_modify delay 0 every 1 check yes

kspace_style pppm 1.0e-4
#kspace_modify slab 3.0
special_bonds lj/coul 0.0 0.0 0.5

group H2O type 5 6 



fix 1 H2O shake 0.0001 20 0 b 1 a 1
fix 5 all nvt temp 300.0 300.0 100.0

thermo_style custom step cpu temp press etotal evdwl eangle vol density
thermo_modify flush yes
thermo 100
timestep 0.25
restart 1000 restart.1 restart.2


dump 1 all custom 100 hybird.atom id type x y z
#dump_modify 1 scale no
dump_modify 1 sort 1
run 1000000