# ------------------------------- Initialization Section --------------------

    units real
    atom_style full
    bond_style hybrid harmonic
    angle_style hybrid harmonic
    dihedral_style hybrid opls
    pair_style hybrid lj/cut/coul/long 10.0 10.0
    pair_modify mix arithmetic
    special_bonds lj/coul 0.0 0.0 0.5
    kspace_style pppm 0.0001

# ------------------------------- Atom Definition Section -------------------

read_data       "system.data"

# ------------------------------- Settings Section --------------------------

    pair_coeff 1 1 lj/cut/coul/long 0.066 3.5
    pair_coeff 2 2 lj/cut/coul/long 0.03 2.5
    bond_coeff 1 harmonic 268.0 1.529
    bond_coeff 2 harmonic 340.0 1.09
    angle_coeff 1 harmonic 58.35 112.7
    angle_coeff 2 harmonic 33.0 107.8
    angle_coeff 3 harmonic 37.5 110.7
    set type 1 charge -0.24
    set type 2 charge 0.06

# ------------------------------- Run Section -------------------------------

# -- simulation protocol --


timestep        1.0
dump            1 all custom 1000 traj.lammpstrj id mol type x y z ix iy iz
fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
thermo          100

run             4000