units real atom_style full dimension 3 boundary p p p lattice sc 3.1043 region simbox block -5 5 -5 5 -5 5 units lattice create_box 2 simbox bond/types 1 angle/types 1 extra/bond/per/atom 2 & extra/special/per/atom 2 extra/angle/per/atom 1 molecule spce spce.mol pair_style lj/cut/coul/long 9.0 pair_modify tail yes bond_style harmonic angle_style harmonic kspace_style pppm 1.0e-6 mass 1 15.9994 mass 2 1.008 pair_coeff 1 1 0.1553 3.166 pair_coeff 1 2 0.0 0.0 pair_coeff 2 2 0.0 0.0 bond_coeff 1 554.13 1.0 angle_coeff 1 45.769 109.47 create_atoms 0 box mol spce 32537 thermo 1 thermo_style custom step temp ke pe etotal press timestep 2.0 run_style verlet neighbor 3.0 bin neigh_modify every 1 delay 3 check yes fix rigid all shake 1.0e-4 100 0 b 1 a 1 t 1 2 mol spce velocity all create 298.0 32537 dist gaussian rot yes mom yes run 0 velocity all scale 298.0 fix nve all nve dump 1 all custom 1 all.lammpstrj id x y z vx vy vz type dump_modify 1 sort id run 1 write_restart end.restart dump 2 all custom 1 rst.lammpstrj id x y z vx vy vz type dump_modify 2 sort id run 0