dimension 3 boundary f f f units real atom_style full bond_style harmonic angle_style harmonic read_data conf-Ih-10.txt set type 1 charge 0.0 set type 2 charge 0.0 group A1 id 1 group A2 subtract all A1 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes # lenard-jones truncated at rc cutoff pair_style lj/cut 12.0 pair_coeff 1 1 0.0 0.0 pair_coeff 2 2 0.0 0.0 pair_modify mix geometric velocity all create 255 24878 # chosen ensemble fix 2 all nve fix 7 all temp/csvr 255 255 100 32547 fix 1 all shake 0.0001 50 0 b 1 a 1 fix 8 all spring/self 1326.4 fix_modify 8 energy yes fix_modify 8 respa 1 restart 10000 config_1.txt config_2.txt thermo 250 thermo_style custom step ke pe f_8 fix 6 all ave/time 400 10000 8000000 f_8 file ave timestep 1.0 run_style respa 3 3 2 bond 2 kspace 3 run 8000000