units real atom_style full boundary p p p read_data loop.data mass 1 12.01070 # CT mass 2 1.007940 # HC mass 3 12.01070 # CA mass 4 1.007940 # HA mass 5 15.99940 # OH mass 6 1.007940 # HO mass 7 15.99940 # OS mass 8 1.007940 # H_ mass 9 10.81100 # B_2 mass 10 12.01070 # C_ mass 11 15.99940 # O_ pair_style hybrid/overlay reax/c NULL lj/cut/coul/cut 10.0 10.0 bond_style harmonic angle_style harmonic dihedral_style opls bond_coeff 1 469 1.400 bond_coeff 2 367 1.080 bond_coeff 3 317 1.510 bond_coeff 4 340 1.090 bond_coeff 5 268 1.529 bond_coeff 6 320 1.410 bond_coeff 7 553 0.945 bond_coeff 8 350 1.020 bond_coeff 9 350 0.980 bond_coeff 10 350 1.480 bond_coeff 11 350 1.440 bond_coeff 12 525 1.390 bond_coeff 13 350 1.350 angle_coeff 1 63.00 120.0 angle_coeff 2 35.00 120.0 angle_coeff 3 70.00 120.0 angle_coeff 4 35.00 109.5 angle_coeff 5 33.00 107.8 angle_coeff 6 50.00 109.5 angle_coeff 7 37.50 110.7 angle_coeff 8 35.00 109.5 angle_coeff 9 60.00 109.5 angle_coeff 10 35.00 109.5 angle_coeff 11 55.00 108.5 angle_coeff 12 50.00 109.5 angle_coeff 13 58.35 112.7 angle_coeff 14 50.00 120.000 angle_coeff 15 50.00 104.510 dihedral_coeff 1 0.000000 7.250000 0.000000 0.000000 # CA CA CA CA 3 3 3 3 dihedral_coeff 2 0.000000 0.000000 0.000000 0.000000 # HC CT CA CA 2 1 3 3 dihedral_coeff 3 -0.550000 0.000000 0.000000 0.000000 # OS CT CT OS 7 1 1 7 dihedral_coeff 4 0.000002 0.000000 0.468000 0.000000 # HC CT CT OS 2 1 1 7 dihedral_coeff 5 0.000000 0.000000 0.300000 0.000000 # HC CT CT HC 2 1 1 2 dihedral_coeff 6 0.650000 -0.250000 0.670000 0.000000 # CT CT OS CT 1 1 7 1 dihedral_coeff 7 0.000000 0.000000 0.760000 0.000000 # HC CT OS CT 2 1 7 1 dihedral_coeff 8 0.000000 0.000000 0.450000 0.000000 # HC CT OH HO 2 1 5 6 dihedral_coeff 9 -0.356005 -0.173999 0.491999 0.000000 # CT CT OH HO 1 1 5 6 dihedral_coeff 10 1.711000 -0.500000 0.663001 0.000000 # CT CT CT OH 1 1 1 5 pair_coeff 1 1 lj/cut/coul/cut 0.066 3.5 pair_coeff 1 2 lj/cut/coul/cut 0.044497 2.95804 pair_coeff 1 3 lj/cut/coul/cut 0.067971 3.524911 pair_coeff 1 4 lj/cut/coul/cut 0.044497 2.910326 pair_coeff 1 5 lj/cut/coul/cut 0.105925 3.304542 pair_coeff 1 6 lj/cut/coul/cut 0.00 0.00 pair_coeff 1 7 lj/cut/coul/cut 0.096125 3.185906 pair_coeff 1 8 lj/cut/coul/cut 0.031673 3.156339 pair_coeff 1 9 lj/cut/coul/cut 0.079183 3.540472 pair_coeff 1 10 lj/cut/coul/cut 0.079225 3.486469 pair_coeff 1 11 lj/cut/coul/cut 0.079475 3.258226 pair_coeff 2 2 lj/cut/coul/cut 0.03 2.5 pair_coeff 2 3 lj/cut/coul/cut 0.045826 2.979094 pair_coeff 2 4 lj/cut/coul/cut 0.03 2.459675 pair_coeff 2 5 lj/cut/coul/cut 0.071414 2.792848 pair_coeff 2 6 lj/cut/coul/cut 0.00 0.00 pair_coeff 2 7 lj/cut/coul/cut 0.064807 2.692582 pair_coeff 2 8 lj/cut/coul/cut 0.021354 2.667593 pair_coeff 2 9 lj/cut/coul/cut 0.053385 2.992245 pair_coeff 2 10 lj/cut/coul/cut 0.053413 2.946604 pair_coeff 2 11 lj/cut/coul/cut 0.053582 2.753704 pair_coeff 3 3 lj/cut/coul/cut 0.07 3.55 pair_coeff 3 4 lj/cut/coul/cut 0.045826 2.931041 pair_coeff 3 5 lj/cut/coul/cut 0.109087 3.328062 pair_coeff 3 6 lj/cut/coul/cut 0.00 0.00 pair_coeff 3 7 lj/cut/coul/cut 0.098995 3.208582 pair_coeff 3 8 lj/cut/coul/cut 0.032619 3.178804 pair_coeff 3 9 lj/cut/coul/cut 0.081548 3.565672 pair_coeff 3 10 lj/cut/coul/cut 0.08159 3.511284 pair_coeff 3 11 lj/cut/coul/cut 0.081847 3.281417 pair_coeff 4 4 lj/cut/coul/cut 0.03 2.42 pair_coeff 4 5 lj/cut/coul/cut 0.071414 2.747799 pair_coeff 4 6 lj/cut/coul/cut 0.00 0.00 pair_coeff 4 7 lj/cut/coul/cut 0.064807 2.649151 pair_coeff 4 8 lj/cut/coul/cut 0.021354 2.624565 pair_coeff 4 9 lj/cut/coul/cut 0.053385 2.94398 pair_coeff 4 10 lj/cut/coul/cut 0.053413 2.899075 pair_coeff 4 11 lj/cut/coul/cut 0.053582 2.709286 pair_coeff 5 5 lj/cut/coul/cut 0.17 3.12 pair_coeff 5 6 lj/cut/coul/cut 0.00 0.00 pair_coeff 5 7 lj/cut/coul/cut 0.154272 3.007989 pair_coeff 5 8 lj/cut/coul/cut 0.050833 2.980073 pair_coeff 5 9 lj/cut/coul/cut 0.127083 3.342755 pair_coeff 5 10 lj/cut/coul/cut 0.12715 3.291767 pair_coeff 5 11 lj/cut/coul/cut 0.12755 3.07627 pair_coeff 6 6 lj/cut/coul/cut 0.00 0.00 pair_coeff 6 7 lj/cut/coul/cut 0.00 0.00 pair_coeff 6 8 lj/cut/coul/cut 0.00 0.00 pair_coeff 6 9 lj/cut/coul/cut 0.00 0.00 pair_coeff 6 10 lj/cut/coul/cut 0.00 0.00 pair_coeff 6 11 lj/cut/coul/cut 0.00 0.00 pair_coeff 7 7 lj/cut/coul/cut 0.14 2.9 pair_coeff 7 8 lj/cut/coul/cut 0.04613 2.873086 pair_coeff 7 9 lj/cut/coul/cut 0.115326 3.222747 pair_coeff 7 10 lj/cut/coul/cut 0.115386 3.17359 pair_coeff 7 11 lj/cut/coul/cut 0.11575 2.96583 pair_coeff * * reax/c ffield.reax NULL NULL NULL NULL NULL NULL NULL H B C O timestep 1 fix 1 all npt temp 363.15 363.15 100.0 iso 1.0 1.0 1000.0 group solute type 8:11 fix 2 solute qeq/reax 1 0.0 10.0 1.0e-6 reax/c thermo 1 thermo_style custom step temp pe etotal press vol #c_hinter dump 1 all xyz 1 trajectory.atom velocity all create 363.15 1 rot yes dist gaussian run 1000000