chars_to_skip_header: 2232 simulation_name: AB number_of_atoms: 104 ensemble_type: NVE number_of_steps: 0 timestep_length_(in_fs): 250.000 is_this_a_restart?: no write_restart_files?: no frequency_to_write_restarts: 0 tabulate_long_range_intrs?: yes table_size: 10000 restrict_bonds?: no bond_restriction_length: 0 reposition_atoms?: fit to periodic box remove_CoM_velocity?: 0 bonded_intr_dist_cutoff: 4.500 nonbonded_intr_dist_cutoff: 10.000 hbond_dist_cutoff: 6.000 reax_bond_threshold: 0.000 physical_bond_threshold: 0.300 valence_angle_threshold: 0.001 QEq_tolerance: 1e-006 initial_temperature: 0.000 target_temperature: 300.000 thermal_inertia: 500.000 temperature_regime: T-coupling only temperature_change_rate_(K/ps): 1.000 target_pressure_(GPa): 0.000, 0.000, 0.000 virial_inertia: 500.000, 500.000, 500.000 energy_dumping_freq: 1 trajectory_dumping_freq: 1 compress_trajectory_output?: no trajectory_format: custom atom_info: xyz_q_fxfyfz bond_info: basic_bond_info angle_info: basic_angle_info molecular_analysis_frequency: 0 chars_to_skip_section: 3328 ,104 89 2 14.000 90 0 1.008 92 0 1.008 93 3 10.811 96 0 1.008 1 2 14.000 2 0 1.008 3 0 1.008 4 0 1.008 5 3 10.811 6 0 1.008 7 0 1.008 8 0 1.008 14 0 1.008 53 3 10.811 54 0 1.008 56 0 1.008 55 0 1.008 97 2 14.000 98 0 1.008 99 0 1.008 100 0 1.008 101 3 10.811 102 0 1.008 103 0 1.008 104 0 1.008 41 2 14.000 42 0 1.008 43 0 1.008 44 0 1.008 45 3 10.811 46 0 1.008 47 0 1.008 48 0 1.008 9 2 14.000 10 0 1.008 11 0 1.008 12 0 1.008 13 3 10.811 15 0 1.008 16 0 1.008 49 2 14.000 50 0 1.008 51 0 1.008 52 0 1.008 24 0 1.008 73 2 14.000 76 0 1.008 77 3 10.811 78 0 1.008 79 0 1.008 80 0 1.008 17 2 14.000 18 0 1.008 19 0 1.008 20 0 1.008 74 0 1.008 75 0 1.008 21 3 10.811 22 0 1.008 23 0 1.008 81 2 14.000 82 0 1.008 83 0 1.008 84 0 1.008 85 3 10.811 86 0 1.008 87 0 1.008 88 0 1.008 25 2 14.000 26 0 1.008 27 0 1.008 28 0 1.008 29 3 10.811 30 0 1.008 31 0 1.008 37 3 10.811 38 0 1.008 39 0 1.008 40 0 1.008 62 0 1.008 58 0 1.008 60 0 1.008 32 0 1.008 63 0 1.008 57 2 14.000 59 0 1.008 61 3 10.811 64 0 1.008 91 0 1.008 94 0 1.008 95 0 1.008 65 2 14.000 66 0 1.008 67 0 1.008 68 0 1.008 69 3 10.811 70 0 1.008 71 0 1.008 72 0 1.008 33 2 14.000 34 0 1.008 35 0 1.008 36 0 1.008 chars_to_skip_frame_header: 1302 step: 0 time_in_ps: 0.000 volume: 0.000 box_dimensions: 0.000, 0.000, 0.000 coordinate_angles: 90.000, 90.000, 90.000 temperature: 0.000 pressure: 0.000 total_energy: -8505.182 total_kinetic: 0.000 total_potential: -8505.182 bond_energy: -11625.378 atom_energy: 50.531 lone_pair_energy: 20.400 valence_angle_energy: 138.413 3-body_conjugation: 0.000 hydrogen_bond_energy: -3.007 torsion_angle_energy: -75.425 4-body_conjugation: 0.000 vdWaals_energy: 3127.953 electrostatics_energy: -805.108 polarization_energy: 666.439 chars_to_skip_section: 8320 ,104 89 9.358 2.141 0.373 -6.843 -0.705 17.173 -0.588 90 9.856 2.705 1.054 3.295 -0.330 64.383 0.179 92 9.750 1.222 0.522 5.209 11.319 2.502 0.182 93 7.672 2.241 0.259 -1.433 2.247 -2.294 0.061 96 7.458 2.017 1.433 0.359 -1.533 0.142 0.001 1 21.586 10.866 4.709 -0.549 1.605 -4.363 -0.589 2 21.198 9.944 4.741 3.937 1.750 4.085 0.182 3 21.144 11.324 5.490 2.740 -4.991 0.738 0.185 4 22.530 10.723 5.037 -4.669 -1.077 3.697 0.181 5 21.330 11.522 3.178 -2.929 4.484 -7.024 0.054 6 20.160 11.810 3.181 0.479 1.048 0.951 -0.004 7 22.110 12.440 3.239 0.343 -1.231 0.672 0.009 8 21.672 10.561 2.526 0.724 -1.915 1.306 -0.009 14 5.244 17.785 4.380 -0.303 2.272 -0.166 -0.002 53 11.803 14.651 5.073 3.065 2.584 -6.632 0.057 54 10.819 15.210 4.644 -1.088 0.055 -1.801 -0.005 56 12.237 13.817 4.310 0.241 -0.361 -3.120 -0.006 55 12.626 15.368 5.601 -0.288 0.203 2.358 0.006 97 14.573 16.094 1.381 -3.806 -2.712 -0.180 -0.584 98 14.967 16.715 2.075 2.257 6.249 6.367 0.177 99 14.157 16.732 0.720 0.928 2.221 -3.529 0.178 100 15.388 15.763 0.888 3.690 -1.329 -6.274 0.179 101 13.588 14.848 1.958 -2.320 -4.806 -2.257 0.060 102 14.211 14.189 2.761 -0.671 -1.317 2.553 -0.007 103 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-4.443 5.806 0.179 24 0.026 6.092 13.874 -4.080 9.110 7.665 0.007 73 3.603 6.079 14.477 1.192 6.313 0.922 -0.605 76 4.082 5.775 15.289 7.254 -8.485 -2.892 0.183 77 2.926 4.668 13.854 1.405 -3.569 2.719 0.066 78 3.931 4.138 13.439 -0.044 -0.426 -0.130 -0.011 79 2.389 4.039 14.734 0.234 -1.934 -1.181 -0.015 80 2.160 5.045 12.993 -2.770 -0.409 -1.885 0.007 17 0.895 7.914 14.995 80.910 56.565 21.810 -0.602 18 0.725 8.430 15.839 -18.151 2.836 2.715 0.179 19 1.248 8.615 14.376 -7.156 -3.186 0.190 0.182 20 1.709 7.419 15.224 -10.639 -7.650 -3.538 0.196 74 3.069 6.828 14.820 2.673 5.767 -3.811 0.183 75 4.318 6.550 13.964 5.105 -4.296 1.810 0.183 21 24.555 6.977 14.548 70.187 47.416 20.573 0.061 22 24.032 6.606 15.577 -8.157 -5.808 12.949 -0.010 23 23.925 7.802 13.924 -8.880 9.091 -8.325 0.000 81 19.853 10.636 14.285 3.572 -1.861 1.070 -0.584 82 20.414 10.457 13.463 5.447 -0.742 -6.698 0.182 83 19.711 11.630 14.244 -3.813 4.691 -1.215 0.181 84 18.945 10.274 14.019 -7.299 0.621 -1.738 0.180 85 20.476 10.223 15.800 1.574 -3.386 3.570 0.063 86 20.567 9.017 15.789 0.242 -1.336 1.297 -0.001 87 21.532 10.813 15.703 0.842 1.050 -0.412 -0.004 88 19.769 10.650 16.689 -0.667 1.054 4.118 -0.018 25 4.665 16.827 16.992 1.300 4.191 -1.477 -0.597 26 4.625 16.287 16.138 -3.771 -2.944 1.845 0.184 27 3.745 16.707 17.371 -3.703 -2.372 -2.022 0.179 28 5.231 16.246 17.596 3.894 -6.771 1.238 0.210 29 5.024 18.474 16.971 0.755 5.963 -1.055 0.063 30 4.630 18.730 18.086 0.178 -1.377 0.188 -0.009 31 6.207 18.689 16.816 2.855 1.649 0.744 -0.001 37 7.933 16.329 17.234 -0.401 3.468 -5.477 0.055 38 8.431 15.305 16.805 1.600 -1.642 -2.688 -0.022 39 6.953 16.670 16.598 -1.196 2.266 -0.937 0.017 40 8.737 17.231 17.318 -0.275 0.816 -3.151 0.002 62 12.307 18.244 15.001 -1.244 0.472 -0.097 -0.007 58 13.868 18.299 16.935 3.238 -4.394 4.671 0.181 60 14.859 18.421 15.717 5.016 -6.399 -1.397 0.180 32 4.322 18.836 16.056 0.405 -0.042 -1.385 -0.008 63 12.092 20.110 15.730 -2.488 0.472 -0.169 -0.010 57 14.123 18.930 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13 15 115.413 14 13 16 110.312 15 13 16 111.150 50 49 51 102.549 50 49 52 102.575 51 49 52 102.320 74 73 76 102.199 74 73 75 102.043 75 73 76 102.702 78 77 79 113.047 78 77 80 114.651 79 77 80 113.496 18 17 19 102.684 18 17 20 101.783 19 17 20 101.807 22 21 24 114.674 22 21 23 114.927 23 21 24 114.491 82 81 83 102.705 82 81 84 102.768 83 81 84 102.460 86 85 87 114.806 86 85 88 113.660 87 85 88 113.231 26 25 27 102.672 26 25 28 102.639 27 25 28 102.676 30 29 31 113.497 30 29 32 116.404 31 29 32 114.631 38 37 39 112.372 38 37 40 112.302 39 37 40 111.235 58 57 60 102.326 58 57 59 102.330 59 57 60 102.680 62 61 63 112.745 62 61 64 113.530 63 61 64 115.894 66 65 67 102.447 66 65 68 102.711 67 65 68 102.564 70 69 71 114.809 70 69 72 115.098 71 69 72 112.427 34 33 35 102.297 34 33 36 101.961 35 33 36 102.500