units real atom_style full dimension 3 boundary p p p newton on pair_style lj/class2/coul/long 10 10 pair_modify mix sixthpower tail yes bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 special_bonds lj/coul 0.0 0.0 1.0 kspace_style pppm 1.0e-4 read_data initial.data & extra/atom/types 3 & extra/bond/per/atom 200 & extra/angle/per/atom 200 & extra/dihedral/per/atom 50 read_data second.data add append offset 3 3 6 1 0 shift 0.0 -10.0 0.0 pair_coeff 1 1 0.054 4.01 pair_coeff 1 2 0.054 4.01 pair_coeff 1 3 0.054 4.01 pair_coeff 1 4 0.05879 4.01 pair_coeff 1 5 0.02333 3.66909 pair_coeff 1 6 0.00109 3.57275 pair_coeff 1 7 0.00109 3.57275 pair_coeff 1 8 0.05919 4.04056 pair_coeff 1 9 0.10616 3.80913 pair_coeff 1 10 0.10616 3.80913 pair_coeff 1 11 0.10616 3.80913 pair_coeff 2 2 0.054 4.01 pair_coeff 2 3 0.054 4.01 pair_coeff 2 4 0.05879 4.01 pair_coeff 2 5 0.02333 3.66909 pair_coeff 2 6 0.00109 3.57275 pair_coeff 2 7 0.00109 3.57275 pair_coeff 2 8 0.05919 4.04056 pair_coeff 2 9 0.10616 3.80913 pair_coeff 2 10 0.10616 3.80913 pair_coeff 2 11 0.10616 3.80913 pair_coeff 3 3 0.054 4.01 pair_coeff 3 4 0.05879 4.01 pair_coeff 3 5 0.02333 3.66909 pair_coeff 3 6 0.00109 3.57275 pair_coeff 3 7 0.00109 3.57275 pair_coeff 3 8 0.05919 4.04056 pair_coeff 3 9 0.10616 3.80913 pair_coeff 3 10 0.10616 3.80913 pair_coeff 3 11 0.10616 3.80913 pair_coeff 4 4 0.064 4.01 pair_coeff 4 5 0.0254 3.66909 pair_coeff 4 6 0.00118 3.57275 pair_coeff 4 7 0.00118 3.57275 pair_coeff 4 8 0.06443 4.04056 pair_coeff 4 9 0.11557 3.80913 pair_coeff 4 10 0.11557 3.80913 pair_coeff 4 11 0.11557 3.80913 pair_coeff 5 5 0.02 2.995 pair_coeff 5 6 0.00159 2.66932 pair_coeff 5 7 0.00159 2.66932 pair_coeff 5 8 0.0248 3.71612 pair_coeff 5 9 0.06152 3.31892 pair_coeff 5 10 0.06152 3.31892 pair_coeff 5 11 0.06152 3.31892 pair_coeff 6 6 0.013 1.098 pair_coeff 6 7 0.013 1.098 pair_coeff 6 8 0.00114 3.62619 pair_coeff 6 9 0.00334 3.1498 pair_coeff 6 10 0.00334 3.1498 pair_coeff 6 11 0.00334 3.1498 pair_coeff 7 7 0.013 1.098 pair_coeff 7 8 0.00114 3.62619 pair_coeff 7 9 0.00334 3.1498 pair_coeff 7 10 0.00334 3.1498 pair_coeff 7 11 0.00334 3.1498 pair_coeff 8 8 0.065 4.07 pair_coeff 8 9 0.11451 3.84837 pair_coeff 8 10 0.11451 3.84837 pair_coeff 8 11 0.11451 3.84837 pair_coeff 9 9 0.24 3.535 pair_coeff 9 10 0.24 3.535 pair_coeff 9 11 0.24 3.535 pair_coeff 10 10 0.24 3.535 pair_coeff 10 11 0.24 3.535 pair_coeff 11 11 0.24 3.535 #pair coefficent for 13noncrosslink.data #pair_coeff 12 12 0.062 4.34 #pair_coeff 12 13 1.92645e-20 3.8665 #pair_coeff 12 14 0.062 4.34 #pair_coeff 13 13 1e-05 1e-05 #pair_coeff 13 14 1.92645e-20 3.8665 #pair_coeff 14 14 0.062 4.34 pair_coeff 1 1 0.062 4.34 pair_coeff 1 2 1.92645e-20 3.8665 pair_coeff 1 3 0.062 4.34 pair_coeff 2 2 1e-05 1e-05 pair_coeff 2 3 1.92645e-20 3.8665 pair_coeff 3 3 0.062 4.34 neighbor 3 bin neigh_modify delay 5 info coeffs timestep 0.5 variable Time equal step*dt/1000 #time in picoseconds thermo 200 thermo_style custom step v_Time etotal temp press #density edihed eimp evdwl ecoul elong epair #fix 1 all box/relax x 0.0 y 0.0 z 0.0 couple xyz vmax 0.001 min_style cg min_modify dmax 0.2 minimize 1e-12 1e-12 1000 100000 #unfix 1 run 2000 minimize 1e-12 1e-12 1000 100000 #unfix 1 #--------npt---------- dump nve_1_dump all custom 200 1nve_1_dump.lammps id type x y z vx vy vz velocity all create 300 432124316 mom yes rot yes dist gaussian fix 2v all langevin 300 300 100.0 32426514 fix 1 all nvt temp 300 300 10.0 run 10000 undump nve_1_dump unfix 2v unfix 1 write_data noncrosslink.data