# Initialization
units           real
boundary        p p p
atom_style      full

# System and atom definition
# we use different molecule ids for each layer of hBN
# so that inter- and intra-layer
# interactions can be specified separately
read_data       hbn.data #hBN_AA_prime_stack_2L_noH.data

# Separate atom groups
group 		layer1 molecule 1
group 		layer2 molecule 2

######################## Potential defition ######################## /overlay
pair_style  hybrid tersoff tersoff lj/cut 4.5   
####################################################################write_coeff polymer.coeff

pair_coeff 2 4  lj/cut  0.1799  3.638            
pair_coeff 1 4 lj/cut  0.1114  3.449 
pair_coeff 1 3 lj/cut  0.0690  3.261 
pair_coeff 2 3 lj/cut  0.1114  3.449 
#pair_coeff 1 1 none
#pair_coeff 2 2 none
#pair_coeff 3 3 none
#pair_coeff 4 4 none
#pair_coeff 3 4 none
#pair_coeff 1 2 none

pair_coeff  * * tersoff 1 BNC.tersoff  B N NULL NULL  # chemical pair_coeff  * * ilp/graphene/hbn BNCH.ILP    B N B N  # long range
pair_coeff  * * tersoff  2 BNC.tersoff NULL NULL  B  N
####################################################################

# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes

#### Simulation settings ####
#replicate  1 1  4

timestep  	0.01


velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
dump           trajacory all custom 1000 dump2.shear id type x y z vx vy vz
fix            npt all nvt temp 300 300 50 #z 1 1 500
fix       122 all recenter INIT INIT INIT units box
fix      11 all momentum 1 linear 1 1 0 angular

############# Output ###############v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp
thermo          100
thermo_style    custom step etotal pe ke 
thermo_modify   lost warn

###### Run molecular dynamics ######
run 		400000
write_data 26ns.data