units        real
dimension    3
boundary     p p p
atom_style   hybrid angle charge

read_data    hangleq.DATA
#replicate    4 4 4

#sets neighboring criteria
neighbor        0.5 bin
neigh_modify    delay 5

#Atom type  Bond type   Angle type  
#Al->1      Al-O->1     Al-O-P->1
#P->2       P-O->2      O-Al-O->2
#O->3                   O-P-O->3

#Potential definition part

kspace_style ewald/disp 1.0e-20
kspace_modify force 4.34E-07

#charges
set          type 1 charge 0.263626079
set          type 2 charge 0.109308374
set          type 3 charge -0.093233613

### must arrange charges for APD
dielectric   1

pair_style    hybrid coul/long 16.0 buck/coul/long 16.0 buck/coul/long 16.0 buck/coul/long 16.0 buck/coul/long 16.0 buck/coul/long 16.0
#          atomtype                  A                rho        c
pair_coeff     2 3 coul/long 1
pair_coeff     1 1 buck/coul/long 1 8438.175594595     0.339200000    326.268125167
pair_coeff     2 2 buck/coul/long 2 18176.754962329    0.304000000    364.207497218
pair_coeff     3 3 buck/coul/long 3 47623.675958536    0.264000000    409.296002483
pair_coeff     1 3 buck/coul/long 4 19043.690811089    0.301600000    363.856528946
pair_coeff     2 3 buck/coul/long 5 28724.474455573    0.284000000    382.607218202

bond_style morse
bond_coeff   1      109.7583   1.575999909   1.73
bond_coeff   2      84.7988    1.998399396   1.51

angle_style charmm
#              Kq q  KUb=K/2      Rub
angle_coeff 1  0  0 62.635    3.11
angle_coeff 2  0  0 26.595    2.83
angle_coeff 3  0  0 74.935    2.47

special_bonds lj/coul 0.0 0.0 1.0

#Simulation settings

thermo         1
thermo_style   custom step temp elong eangle epair emol etotal pe ke etotal vol press cella cellb cellc cellalpha cellbeta cellgamma
thermo_modify  flush yes
dump           1 all custom 1 dump.lammpstrj id type x y z

velocity       all create 300.0 1234
fix            1 all nve
fix            2 all temp/rescale 25 300.0 300.0 10.0 1.0

timestep       0.001
run            5000

unfix          2
run            5000
write_restart  NVE.equil