processors 1 1 1 units real atom_style full read_data polymer.data neighbor 0.36 bin neigh_modify delay 2 comm_modify vel yes dump mydump all custom 1000 *_Monomer_Coordinates id mol type xu yu zu ix iy iz timestep 4 thermo 100 thermo_style custom step temp ke pe etotal epair eangle edihed pxx pyy pzz lx ly lz bond_style hybrid class2 table linear 581 bond_coeff 1 class2 3.82 74.8542 0 0 bond_coeff 2 class2 4.095 58.818 175.482 146.518 bond_coeff 2*3 class2 4.095 58.818 175.482 146.518 # bond_coeff 3 table P2_P3_Bond_Table.table Read_Bond_Table compute b1 all property/local btype batom1 batom2 compute b2 all bond/local dist engpot force dump 1 all local 1000 *_Bond_Analysis index c_b1[*] c_b2[*] angle_style class2 angle_coeff 1 163.161 0.11256 0.49983 1.09974 angle_coeff 2 157.196 0.9415 1.09533 0.466974 angle_coeff 3 123.473 0 -0.0143575 0.0618653 angle_coeff 4 78.904 0 -0.00227575 0.0359306 angle_coeff * bb 0 0 0 angle_coeff * ba 0 0 0 0 pair_style soft 15.0 pair_coeff * * 1.0 15.0 fix 1 all nve run 10000 write_data P3HT_300c150m_3SiteModel.data write_restart my_restart_lj