units           real
neigh_modify    delay 0 every 1 check yes
atom_style      full
bond_style      harmonic
angle_style     harmonic
pair_style      lj/cut/coul/long 10.0
pair_modify     mix arithmetic
kspace_style    pppm 1e-4
special_bonds   amber

atom_modify     sort 0 0

read_data       lammps.data

timestep        1.0

dump            1 all custom 1 dump.lammpstrj id element xu yu zu
dump            2 all custom 1 dump.force id element fx fy fz
dump            3 all xyz 1 dump.xyz
dump_modify     1 element O H
dump_modify     2 element O H

thermo_style    multi
thermo          1

fix             1 all nvt temp 300.0 300.0 70.0

mdi/engine