echo both units real boundary p p p atom_style full bond_style harmonic angle_style harmonic dihedral_style opls pair_style lj/cut/coul/cut 10.0 10.0 pair_modify mix geometric #kspace_style pppm 0.0001 read_data "data_after_nvt(25A_box).in" extra/atom/types 1 pair_coeff 2 2 0.066 3.5 pair_coeff 1 1 0.066 3.5 pair_coeff 3 3 0.03 2.5 bond_coeff 1 268.0 1.529 bond_coeff 2 268.0 1.529 bond_coeff 3 340.0 1.09 bond_coeff 4 340.0 1.09 angle_coeff 1 58.35 112.7 angle_coeff 2 58.35 112.7 angle_coeff 3 37.5 110.7 angle_coeff 4 37.5 110.7 angle_coeff 5 37.5 110.7 angle_coeff 6 33.0 107.8 angle_coeff 7 33.0 107.8 dihedral_coeff 1 1.3 -0.05 0.2 0.0 dihedral_coeff 2 1.3 -0.05 0.2 0.0 dihedral_coeff 3 1.711 -0.5 0.663 0.0 dihedral_coeff 4 1.711 -0.5 0.663 0.0 dihedral_coeff 5 1.711 -0.5 0.663 0.0 dihedral_coeff 6 0.0 0.0 0.3 0.0 dihedral_coeff 7 0.0 0.0 0.3 0.0 mass 4 16.043 pair_coeff 4 4 0.294 3.73 create_atoms 4 random 10 12232 NULL remap yes group methane id 4 velocity all create 300.0 53244 dist gaussian mom no rot no fix 1 all nve/limit 0.1 minimize 1.0e-18 1.0e-20 1000 10000 run 10000 write_restart after_min.restart timestep 1.0 reset_timestep 0 compute 1 methane msd compute 2 methane vacf neigh_modify every 10 delay 20 check yes thermo 1000 velocity all scale 300.0 unfix 1 fix 1 all nve fix 2 all langevin 300.0 300.0 500.0 85421 #fix vmdimd all imd 3000 unwrap on nowait on thermo_style custom step temp c_1[4] c_2[4] pe dump 1 all dcd 400 dump.dcd dump_modify 1 unwrap yes run 20000000 write_restart eq.restart write_data data_after_nve_ch4_diffusion.in