Created by charmm2lammps v1.8.1 on Fri Oct 10 12:51:50 IST 2014 18 atoms 12 bonds 6 angles 0 dihedrals 0 impropers 4 atom types 1 bond types 1 angle types 0 dihedral types 0 improper types 9.699 30.038 xlo xhi 1.865 32.391 ylo yhi 7.548 24.889 zlo zhi Masses 1 1.008 # HGP1 2 15.999 # O311 3 12.0110 # C of CO2 4 15.9994 # O of CO2 Pair Coeffs 1 0.00000 0.000 2 0.15535 3.166 3 0.15535 3.166 4 0.15535 3.166 Atoms 1 1 2 -0.82 16.183 16.177 15.713 # O311 2 1 1 0.41 16.023 16.557 16.623 # HGP1 3 1 1 0.41 15.793 15.267 15.663 # HGP1 4 2 2 -0.82 11.112 31.448 11.11 # O311 5 2 1 0.41 11.994 31.891 10.955 # HGP1 6 2 1 0.41 11.198 30.475 10.939 # HGP1 7 3 2 -0.82 10.507 2.783 8.048 # O311 8 3 1 0.41 10.199 3.707 8.273 # HGP1 9 3 1 0.41 10.908 2.365 8.852 # HGP1 10 4 2 -0.82 27.22 5.758 15.242 # O311 11 4 1 0.41 27.581 4.838 15.095 # HGP1 12 4 1 0.41 27.566 6.364 14.538 # HGP1 13 5 2 -0.82 28.589 19.071 24.389 # O311 14 5 1 0.41 29.538 19.116 24.081 # HGP1 15 5 1 0.41 28.101 19.872 24.068 # HGP1 16 6 2 -0.82 11.393 12.603 18.714 # O311 17 6 1 0.41 12.248 13.013 19.029 # HGP1 18 6 1 0.41 10.864 12.303 19.497 # HGP1 Bond Coeffs 1 0.0 1 # HGP1 O311 Bonds 1 1 2 1 # HGP1 O311 2 1 3 1 # HGP1 O311 3 1 5 4 # HGP1 O311 4 1 6 4 # HGP1 O311 5 1 8 7 # HGP1 O311 6 1 9 7 # HGP1 O311 7 1 11 10 # HGP1 O311 8 1 12 10 # HGP1 O311 9 1 14 13 # HGP1 O311 10 1 15 13 # HGP1 O311 11 1 17 16 # HGP1 O311 12 1 18 16 # HGP1 O311 Angle Coeffs 1 0.0 109.47 # HGP1 O311 HGP1 Angles 1 1 2 1 3 # HGP1 O311 HGP1 2 1 5 4 6 # HGP1 O311 HGP1 3 1 8 7 9 # HGP1 O311 HGP1 4 1 11 10 12 # HGP1 O311 HGP1 5 1 14 13 15 # HGP1 O311 HGP1 6 1 17 16 18 # HGP1 O311 HGP1