units real dimension 3 atom_style full neighbor 2.0 bin neigh_modify every 2 delay 0 check yes page 100000 pair_style lj/charmm/coul/long 10.00 10.10 kspace_style pppm 1.0e-4 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic atom_modify sort 0 0.0 read_data lammps_shifted.dat special_bonds lj 0.0 1.0 1.0 extra 50 fix 1 all npt temp 300.0 300.0 100.0 iso 100.0 100.0 1000.0 fix 2 all bond/create 1 1 2 1.2 1 prob 1.0 85784 timestep 0.001 thermo_style custom step temp pe etotal press vol density f_2[1] f_2[2] dump 3 all custom 1000 dump_vmd-run09.lammpstrj id mol type x y z ix iy iz dump 4 all xyz 1000 xyz.file-run09 thermo 1000 restart 1000 data.lj-1.as.benze-run09 data.lj-2.as.benze-run09 run 5000000