units real atom_style full boundary p p p bond_style class2 pair_style lj/class2 10.0 pair_style lj/class2/coul/long 10.0 10.0 pair_modify mix sixthpower tail yes special_bonds lj 0.0 0.0 1.0 coul 0.0 1.0 1.0 angle_style class2 dihedral_style class2 improper_style class2 read_data data.SiNPpass6A kspace_style pppm 1.0e-4 dielectric 1.0 #output thermo 500 thermo_modify flush yes timestep 1.0 velocity all create 300.0 2309483 mom yes rot yes dist gaussian neighbor 2.0 bin neigh_modify delay 0 every 1 check yes min_style cg min_modify line quadratic minimize 1.0e-6 1.0e-8 100000 100000 write_restart restart.min thermo_style custom step temp press pe ke etotal evdwl ecoul ebond eangle edihed eimp elong vol #RIGID body simulation group sinp0 molecule 0 group sinp1 molecule 1 group sinp2 molecule 2 group sinp3 molecule 3 group sinp molecule <> 0 3 dump OUT1 all custom 5000 si.lammpstrj id mol type x y z vx vy vz fix FXNVT1 all rigid/nvt group 4 sinp0 sinp1 sinp2 sinp3 temp 300.0 300.0 100.0 run 100000 unfix FXNVT1 write_restart restart.1 fix FXNVE1 all rigid/nve group 4 sinp0 sinp1 sinp2 sinp3 langevin 300.0 300.0 500.0 428984 run 100000 unfix FXNVE1 write_restart restart.2