################################################ # Equalibartion of liquid precursor # # mixture of 5_5BNNC of length 60.11 # # No. of monomers of Phenol=450 # # No. of monomers of CH2 = 900 # # Arm-chair Single Wall Boron Nitride Nanotube # # Chirality of SWBNNT = (5,5) # # Length of SWBNNT = 60.11 Angstorm # ################################################ clear echo both ################################################# # INITIALIZATION # ################################################# units real atom_style full dimension 3 boundary p p p bond_style class2 angle_style class2 improper_style class2 dihedral_style class2 kspace_style ewald 1e-6 ################################################# # DATA FILES # ################################################# pair_style hybrid lj/class2/coul/long 15.0 extep lj/cut/coul/long 15.0 read_data final1.data pair_coeff 11 * extep BN.extep NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL N B pair_coeff 1 2 lj/class2/coul/long 0.1239354671 3.7650166002 pair_coeff 1 3 lj/class2/coul/long 0.0357770876 3.4655374764 pair_coeff 1 4 lj/class2/coul/long 0.0288444102 2.0983279057 pair_coeff 1 5 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 1 6 lj/class2/coul/long 0.0640000000 4.0100000000 pair_coeff 1 7 lj/class2/coul/long 0.0640000000 4.0100000000 pair_coeff 1 8 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 1 9 lj/class2/coul/long 0.0357770876 3.4655374764 pair_coeff 1 10 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 2 3 lj/class2/coul/long 0.0692820323 3.2538169893 pair_coeff 2 4 lj/class2/coul/long 0.0558569602 1.9701345132 pair_coeff 2 5 lj/class2/coul/long 0.1138419958 3.7650166002 pair_coeff 2 6 lj/class2/coul/long 0.1239354671 3.7650166002 pair_coeff 2 7 lj/class2/coul/long 0.1239354671 3.7650166002 pair_coeff 2 8 lj/class2/coul/long 0.1138419958 3.7650166002 pair_coeff 2 9 lj/class2/coul/long 0.0692820323 3.2538169893 pair_coeff 2 10 lj/class2/coul/long 0.1138419958 3.7650166002 pair_coeff 3 4 lj/class2/coul/long 0.0161245155 1.8134249364 pair_coeff 3 5 lj/class2/coul/long 0.0328633535 3.4655374764 pair_coeff 3 6 lj/class2/coul/long 0.0357770876 3.4655374764 pair_coeff 3 7 lj/class2/coul/long 0.0357770876 3.4655374764 pair_coeff 3 8 lj/class2/coul/long 0.0328633535 3.4655374764 pair_coeff 3 9 lj/class2/coul/long 0.0200000000 2.9950000000 pair_coeff 3 10 lj/class2/coul/long 0.0328633535 3.4655374764 pair_coeff 4 5 lj/class2/coul/long 0.0264952826 2.0983279057 pair_coeff 4 6 lj/class2/coul/long 0.0288444102 2.0983279057 pair_coeff 4 7 lj/class2/coul/long 0.0288444102 2.0983279057 pair_coeff 4 8 lj/class2/coul/long 0.0264952826 2.0983279057 pair_coeff 4 9 lj/class2/coul/long 0.0161245155 1.8134249364 pair_coeff 4 10 lj/class2/coul/long 0.0264952826 2.0983279057 pair_coeff 5 6 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 5 7 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 5 8 lj/class2/coul/long 0.0540000000 4.0100000000 pair_coeff 5 9 lj/class2/coul/long 0.0328633535 3.4655374764 pair_coeff 5 10 lj/class2/coul/long 0.0540000000 4.0100000000 pair_coeff 6 7 lj/class2/coul/long 0.0640000000 4.0100000000 pair_coeff 6 8 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 6 9 lj/class2/coul/long 0.0357770876 3.4655374764 pair_coeff 6 10 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 7 8 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 7 9 lj/class2/coul/long 0.0357770876 3.4655374764 pair_coeff 7 10 lj/class2/coul/long 0.0587877538 4.0100000000 pair_coeff 8 9 lj/class2/coul/long 0.0328633535 3.4655374764 pair_coeff 8 10 lj/class2/coul/long 0.0540000000 4.0100000000 pair_coeff 9 10 lj/class2/coul/long 0.0328633535 3.4655374764 pair_coeff 1 11 lj/cut/coul/long 0.0963327566 3.8492791533 pair_coeff 1 12 lj/cut/coul/long 0.0779743548 4.0149968867 pair_coeff 2 11 lj/cut/coul/long 0.1865475811 3.6141146910 pair_coeff 2 12 lj/cut/coul/long 0.1509966887 3.7697082115 pair_coeff 3 11 lj/cut/coul/long 0.0538516481 3.3266386939 pair_coeff 3 12 lj/cut/coul/long 0.0435889894 3.4698559048 pair_coeff 4 11 lj/cut/coul/long 0.0434165867 2.0142268988 pair_coeff 4 12 lj/cut/coul/long 0.0351425668 2.1009426456 pair_coeff 5 11 lj/cut/coul/long 0.0884872872 3.8492791533 pair_coeff 5 12 lj/cut/coul/long 0.0716240183 4.0149968867 pair_coeff 6 11 lj/cut/coul/long 0.0963327566 3.8492791533 pair_coeff 6 12 lj/cut/coul/long 0.0779743548 4.0149968867 pair_coeff 7 11 lj/cut/coul/long 0.0963327566 3.8492791533 pair_coeff 7 12 lj/cut/coul/long 0.0779743548 4.0149968867 pair_coeff 8 11 lj/cut/coul/long 0.0884872872 3.8492791533 pair_coeff 8 12 lj/cut/coul/long 0.0716240183 4.0149968867 pair_coeff 9 11 lj/cut/coul/long 0.0538516481 3.3266386939 pair_coeff 9 12 lj/cut/coul/long 0.0435889894 3.4698559048 pair_coeff 10 11 lj/cut/coul/long 0.0884872872 3.8492791533 pair_coeff 10 12 lj/cut/coul/long 0.0716240183 4.0149968867 info coeff ################################################# # MINIMZATION # ################################################# # log min.txt velocity all create 1.0 12345 mom yes rot no min_style fire minimize 1.0e-4 1.0e-7 50000 1000000 fix 1 all nve/limit 0.1 thermo_style custom step temp press density vol pe ke etotal enthalpy thermo 1 unfix 1 write_restart min.restart write_data min.data