units real atom_style full boundary p p p special_bonds lj/coul 0.0 0.0 1.0 dihedral yes extra 320 dielectric 1.0 pair_style buck/coul/long 12.0 14.0 kspace_style pppm 1e-4 bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style harmonic read_data "data.new" pair_coeff 1 1 88366.7126395 0.277775402594 583.017658827 # C_3 C_3 pair_coeff 2 2 3407.78599213 0.258035858504 31.3691508534 # H_ H_ pair_coeff 1 2 17353.2373206 0.267542023409 135.235974836 # H_ C_3 bond_coeff 1 350.000000 1.530000 bond_coeff 2 350.000000 1.090000 bond_coeff 3 350.000000 1.530000 angle_coeff 1 50.000000 109.471000 dihedral_coeff 1 0.111111 1 3 improper_coeff 1 0.0000 0.0000 variable nbond loop 20 label loop write_data data.test nocoeff clear units real atom_style full boundary p p p special_bonds lj/coul 0.0 0.0 1.0 dihedral yes extra 320 dielectric 1.0 pair_style buck/coul/long 12.0 14.0 kspace_style pppm 1e-4 bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style harmonic read_data "data.test" pair_coeff 1 1 88366.7126395 0.277775402594 583.017658827 # C_3 C_3 pair_coeff 2 2 3407.78599213 0.258035858504 31.3691508534 # H_ H_ pair_coeff 1 2 17353.2373206 0.267542023409 135.235974836 # H_ C_3 bond_coeff 1 350.000000 1.530000 bond_coeff 2 350.000000 1.090000 bond_coeff 3 350.000000 1.530000 angle_coeff 1 50.000000 109.471000 dihedral_coeff 1 0.111111 1 3 improper_coeff 1 0.0000 0.0000 neighbor 2.0 multi neigh_modify every 1 delay 2 thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press lx ly lz vol density thermo 25 thermo_modify flush yes timestep 0.2 variable randomN3 equal round(random(0,40000,701194)) fix 2f all bond/create 1000 1 1 3.88 3 prob 0.3 ${randomN3} iparam 0 1 jparam 0 1 fix 1if all nvt temp 550.0 550.0 20.0 #dump 1d all custom 200 test.dump id type x y z ix iy iz run 1000 unfix 2f bond_coeff 3 70.0 3.44 run 5000 bond_coeff 3 140 2.9325 run 5000 bond_coeff 3 210 2.425 run 5000 bond_coeff 3 280 1.9175 run 5000 bond_coeff 3 350 1.41 run 5000 next nbond jump in.test loop