variable        output_freq string     1
variable        xyz_freq    string     1
variable        input       string   lmp

units           real
atom_style      full

pair_style      lj/cut/coul/long 9.0
pair_modify     mix arithmetic

bond_style      hybrid harmonic morse
angle_style     harmonic
dihedral_style  none
improper_style  none

kspace_style    pppm 1e-4

read_data       ${input}.data

bond_coeff      1  harmonic 529.581    1.012
bond_coeff      2  morse     88.960    2.100     1.00

angle_coeff     1  37.95    113.24
angle_coeff     2  38.7434  111.7269

pair_coeff      * *  0.0       0.0
pair_coeff      1 1  0.155425  3.16549
pair_coeff      1 3  0.12380   3.142
pair_coeff      1 4  0.0025115 1.582746

neighbor	      2.0 bin

timestep	      1.0

thermo_style    custom step temp pe etotal
thermo          ${output_freq}

fix             3 all nvt temp 300.0 300.0 100.0

dump            1 all custom ${xyz_freq} lmp.lammpstrj id type mol x y z fx fy fz

run             2 post no

write_restart   lmp.restart