dimension 3 boundary p p p units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style cvff special_bonds lj/coul 0.0 0.0 0.5 read_restart config_2.txt remap reset_timestep 0 group A1 id 7 group A2 subtract all A1 group A3 type 8 9 group A4 subtract A2 A3 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes # lenard-jones truncated at rc cutoff pair_style lj/cut/coul/long/gpu 9.0 pair_coeff 1 1 0.17 3.07 pair_coeff 2 2 0.07 3.55 pair_coeff 3 3 0.066 3.5 pair_coeff 4 4 0.00 0.00 pair_coeff 5 5 0.03 2.42 pair_coeff 6 6 0.03 2.50 pair_coeff 7 7 0.07 3.55 pair_coeff 8 8 0.08 3.80 pair_coeff 9 9 0.30 3.47 pair_modify shift yes mix geometric kspace_style pppm/gpu 1.0e-5 velocity all create 215 24467 # chosen ensemble fix 5 A2 nve #v-rescaling fix 6 all temp/csvr 215 215 100 22547 fix 8 A4 spring/self 308.64 fix_modify 8 energy yes fix_modify 8 respa 1 restart 100000 config_1.txt config_2.txt thermo 100 thermo_style custom step f_8 timestep 0.5 run 100000