#Initialisation units nano dimension 3 boundary p p p atom_style full comm_modify cutoff 11.0 neighbor 7.80 bin newton on #Read data read_data cnt.data replicate 1 2 2 #Force field bond_style harmonic bond_coeff 1 268896.77 2.0 angle_style harmonic angle_coeff 1 46562.17 180.0 pair_style mesocnt pair_coeff * * C_10_10.mesocnt #Output thermo 1000 dump xyz all xyz 1000 cnt.xyz #Simulation setup timestep 1.0e-05 #Nose-Hoover thermostat fix nvt all nvt temp 300 300 0.001 run 10000