processors 1 1 1

units              real
atom_style         full

read_data 10c10m_polymer.data

neighbor           0.36 bin
neigh_modify       delay 2
comm_modify vel yes

dump mydump all custom 1000 *_Monomer_Coordinates id mol type xu yu zu ix iy iz
timestep        1
thermo 100
thermo_style custom step temp ke pe etotal epair eangle edihed pxx pyy pzz lx ly lz

bond_style hybrid harmonic class2 table linear 970
bond_coeff 1 harmonic 74.8542 3.82
bond_coeff 2 class2 4.095 58.818 175.482 146.518
bond_coeff 3 table P2_P3_Bond_Table.table Read_Bond_Table

compute b1 all property/local btype batom1 batom2
compute b2 all bond/local dist engpot force
dump    1 all local 1000 *_Bond_Analysis index c_b1[*] c_b2[*]

angle_style class2
angle_coeff 1 163.161 11.256 49.983 109.974
angle_coeff 2 157.196 9.415 10.9533 4.66974
angle_coeff 3 123.473 0 -14.3575 61.8653
angle_coeff 4 78.904 0 -2.27575 35.9306
angle_coeff * bb 0 0 0
angle_coeff * ba 0 0 0 0

dihedral_style multi/harmonic
dihedral_coeff 1 1.00335 -0.098468 -0.145065 -0.596209 -0.22064
dihedral_coeff 2 1.43524 0.323256 -1.31207 0.357231 0.557297
dihedral_coeff 3 0.217212 -0.603055 0.194054 0.349013 -0.004806 
dihedral_coeff 4 -0.017475 0.018428 0.4546 0.116077 -0.075817

improper_style harmonic
improper_coeff 1 45.3281 0 

pair_style lj96/cut 15
pair_coeff 1 1 0.35 4.6 15
pair_coeff 1 2 1.45 4.3 15
pair_coeff 1 3 0.51 4.71 15
pair_coeff 2 2 1.57 4.7 15
pair_coeff 2 3 0.9 4.8 15
pair_coeff 3 3 0.55 4.89 15

fix 1 all nph iso 1.0 1.0 2000
fix 2 all langevin 550 550 180 542305

min_style cg
minimize 1e-25 1e-25 500000 1000000 

run 10000

write_data P3HT_96_LJ_Equilibration_Final.data
write_restart my_restart_lj