#LAMMPS INPUT FILE
units 		real
atom_style      full
boundary 	p p p
neighbor        2.0 bin
package omp 1

read_data data.dat


mass 1            28.09
mass 2            39.88
mass 3               16
mass 4               16
mass 5            1.008
mass 6            1e-16
mass 7               16
mass 8            1.008

bond_style      morse/omp
angle_style     harmonic
kspace_style pppm/tip4p 1e-5

pair_style hybrid/overlay buck/omp 8.5 lj/cut/omp 8.5 tip4p/long 4 5 1 1 0.1546 8.5 nm/cut 8.5
special_bonds lj/coul 0 1 0 angle yes


pair_coeff  * *  tip4p/long

pair_coeff  4 4  lj/cut/omp 0.1852084366   3.1589      #Ow-Ow

pair_coeff  4 7  nm/cut 0.0299793  4.63  9  6       #Ow-Oh
pair_coeff  7 8  nm/cut 0.168342  2.71  9  6       #Oh-H
pair_coeff  3 8  nm/cut 0.168342  2.71  9  6       #O-H
pair_coeff  4 8  nm/cut 1.2811667  1.817  9  6      #H-Ow

pair_coeff  2 4  buck/omp   2.7364e+04 .297 0     #ca-ow
pair_coeff  2 7  buck/omp   5.1911e+04 .297 0     #ca-oh
pair_coeff  2 3  buck/omp   2.5146e+04 0.3437 0   #ca-o
pair_coeff  1 4  buck/omp   2.9608e+04 0.3205 245.8672    #si-ow
pair_coeff  1 7  buck/omp   22681.7849160  0.3205 245.8671576    #si-oh
pair_coeff  1 3  buck/omp   29608.1862453  0.3205 245.8671576    #si-o
pair_coeff  7 7  buck/omp   524960.604000  0.1490 160.7351700    #oh-oh
pair_coeff  3 4  buck/omp   524960.604000  0.1490 666.9241200    #ow-o
pair_coeff  3 7  buck/omp   524960.604000  0.1490 321.4703400    #o-oh
pair_coeff  3 3  buck/omp   524960.604000  0.1490 642.9406800    #o-o
pair_coeff  3 5  buck/omp   9138.38247000  0.2500 0     #hw-o

bond_coeff 1 162.6377 3.1749 0.9429      #Ow - Hw bond
bond_coeff 2 162.6377 3.1749 0.9429      #Oh - H bond

angle_coeff 1 24.2140 132      #Hw-Ow_Hw
angle_coeff 2 24.2140 109.467  #Oh-Si-Oh,  Oh-Si-O,  O-Si-O
angle_coeff 3 24.2140 132      #Si-O-Si
angle_coeff 4 24.2140 141.5      #Si-Oh-H

thermo 1000
thermo_style custom step temp pe pxx pyy pzz lx ly lz cellalpha cellbeta cellgamma
dump 10 all custom 2000 movie.lammpstrj element x y z
dump_modify 10 element  Si  Ca  O Ow Hw Oq Oh H

# minimize 1.0e-8 1.0e-8 10000 100000

fix 22 all print 1000 "$(step) $(pe) $(temp) $(pxx) $(pyy) $(pzz) $(lx) $(ly) $(lz) $(cella) $(cellb) $(cellc) $(cellalpha) $(cellbeta) $(cellgamma)" file out screen no

fix 1 all shake 0.0001 20 10000 b 1 a 1
velocity all create 300.0 4928459 rot yes mom yes dist gaussian
fix NPT1 all npt temp 300 300 100 tri 9869.23 9869.23 1000
run 1000000

write_restart done.res
write_data dat.dat