units real atom_style full box tilt large read_data "temp.data" kspace_style pppm 1.0e-6 pair_style lj/class2/coul/long 10.710000 11.303883 pair_coeff * * 0.000000 0.000000 0.001000 pair_coeff 1 1 0.240000 3.535000 8.837500 pair_coeff 1 2 0.106158 3.809127 9.522819 pair_coeff 1 3 0.110702 3.995176 9.987939 pair_coeff 1 4 0.106158 3.809127 9.522819 pair_coeff 1 5 0.061517 3.318925 8.297312 pair_coeff 1 6 0.106158 3.809127 9.522819 pair_coeff 1 7 0.106158 3.809127 9.522819 pair_coeff 1 8 0.240000 3.535000 8.837500 pair_coeff 2 2 0.054000 4.010000 10.025000 pair_coeff 2 3 0.060293 4.158251 10.395626 pair_coeff 2 4 0.054000 4.010000 10.025000 pair_coeff 2 5 0.023334 3.669091 9.172728 pair_coeff 2 6 0.054000 4.010000 10.025000 pair_coeff 2 7 0.054000 4.010000 10.025000 pair_coeff 2 8 0.106158 3.809127 9.522819 pair_coeff 3 3 0.070000 4.284000 10.710000 pair_coeff 3 4 0.060293 4.158251 10.395626 pair_coeff 3 5 0.022897 3.887505 9.718762 pair_coeff 3 6 0.060293 4.158251 10.395626 pair_coeff 3 7 0.060293 4.158251 10.395626 pair_coeff 3 8 0.110702 3.995176 9.987939 pair_coeff 4 4 0.054000 4.010000 10.025000 pair_coeff 4 5 0.023334 3.669091 9.172728 pair_coeff 4 6 0.054000 4.010000 10.025000 pair_coeff 4 7 0.054000 4.010000 10.025000 pair_coeff 4 8 0.106158 3.809127 9.522819 pair_coeff 5 5 0.020000 2.995000 7.487500 pair_coeff 5 6 0.023334 3.669091 9.172728 pair_coeff 5 7 0.023334 3.669091 9.172728 pair_coeff 5 8 0.061517 3.318925 8.297312 pair_coeff 6 6 0.054000 4.010000 10.025000 pair_coeff 6 7 0.054000 4.010000 10.025000 pair_coeff 6 8 0.106158 3.809127 9.522819 pair_coeff 7 7 0.054000 4.010000 10.025000 pair_coeff 7 8 0.106158 3.809127 9.522819 pair_coeff 8 8 0.240000 3.535000 8.837500 bond_style class2 bond_coeff 1 1.530000 299.670000 -501.770000 679.810000 bond_coeff 2 1.530000 299.670000 -501.770000 679.810000 bond_coeff 3 1.907300 157.004900 -237.702300 356.032800 bond_coeff 4 1.665000 392.800000 0.000000 0.000000 bond_coeff 5 1.420000 400.395400 -835.195100 1313.014200 bond_coeff 6 1.101000 345.000000 -691.890000 844.600000 bond_coeff 7 1.101000 345.000000 -691.890000 844.600000 bond_coeff 8 1.530000 299.670000 -501.770000 679.810000 bond_coeff 9 1.530000 299.670000 -501.770000 679.810000 bond_coeff 10 1.420000 400.395400 -835.195100 1313.014200 bond_coeff 11 1.101000 345.000000 -691.890000 844.600000 bond_coeff 12 1.101000 345.000000 -691.890000 844.600000 angle_style class2 angle_coeff 1 112.670000 39.516000 -7.443000 -9.558300 angle_coeff 1 bb 0.000000 1.530000 1.530000 angle_coeff 1 ba 8.016000 8.016000 1.530000 1.530000 angle_coeff 2 110.770000 41.453000 -10.604000 5.129000 angle_coeff 2 bb 3.387200 1.530000 1.101000 angle_coeff 2 ba 20.754000 11.421000 1.530000 1.101000 angle_coeff 3 112.670000 39.516000 -7.443000 -9.558300 angle_coeff 3 bb 0.000000 1.530000 1.530000 angle_coeff 3 ba 8.016000 8.016000 1.530000 1.530000 angle_coeff 4 110.770000 41.453000 -10.604000 5.129000 angle_coeff 4 bb 3.387200 1.530000 1.101000 angle_coeff 4 ba 20.754000 11.421000 1.530000 1.101000 angle_coeff 5 110.770000 41.453000 -10.604000 5.129000 angle_coeff 5 bb 3.387200 1.530000 1.101000 angle_coeff 5 ba 20.754000 11.421000 1.530000 1.101000 angle_coeff 6 107.660000 39.641000 -12.921000 -2.431800 angle_coeff 6 bb 5.331600 1.101000 1.101000 angle_coeff 6 ba 18.103000 18.103000 1.101000 1.101000 angle_coeff 7 112.670000 39.516000 -7.443000 -9.558300 angle_coeff 7 bb 0.000000 1.530000 1.530000 angle_coeff 7 ba 8.016000 8.016000 1.530000 1.530000 angle_coeff 8 111.270000 54.538100 -8.364200 -13.083800 angle_coeff 8 bb 11.431800 1.530000 1.420000 angle_coeff 8 ba 2.686800 20.403300 1.530000 1.420000 angle_coeff 9 110.770000 41.453000 -10.604000 5.129000 angle_coeff 9 bb 3.387200 1.530000 1.101000 angle_coeff 9 ba 20.754000 11.421000 1.530000 1.101000 angle_coeff 10 111.270000 54.538100 -8.364200 -13.083800 angle_coeff 10 bb 11.431800 1.530000 1.420000 angle_coeff 10 ba 2.686800 20.403300 1.530000 1.420000 angle_coeff 11 110.770000 41.453000 -10.604000 5.129000 angle_coeff 11 bb 3.387200 1.530000 1.101000 angle_coeff 11 ba 20.754000 11.421000 1.530000 1.101000 angle_coeff 12 108.728000 58.544600 -10.808800 -12.400600 angle_coeff 12 bb 23.197900 1.420000 1.101000 angle_coeff 12 ba 55.327000 4.618900 1.420000 1.101000 angle_coeff 13 112.670000 39.516000 -7.443000 -9.558300 angle_coeff 13 bb 0.000000 1.530000 1.530000 angle_coeff 13 ba 8.016000 8.016000 1.530000 1.530000 angle_coeff 14 112.670000 39.516000 -7.443000 -9.558300 angle_coeff 14 bb 0.000000 1.530000 1.530000 angle_coeff 14 ba 8.016000 8.016000 1.530000 1.530000 angle_coeff 15 110.770000 41.453000 -10.604000 5.129000 angle_coeff 15 bb 3.387200 1.530000 1.101000 angle_coeff 15 ba 20.754000 11.421000 1.530000 1.101000 angle_coeff 16 112.670000 39.516000 -7.443000 -9.558300 angle_coeff 16 bb 0.000000 1.530000 1.530000 angle_coeff 16 ba 8.016000 8.016000 1.530000 1.530000 angle_coeff 17 104.500000 35.745400 -10.006700 -6.272900 angle_coeff 17 bb -7.113100 1.420000 1.420000 angle_coeff 17 ba -2.811200 -2.811200 1.420000 1.420000 angle_coeff 18 112.300000 34.600000 0.000000 0.000000 angle_coeff 18 bb 0.000000 1.530000 1.907300 angle_coeff 18 ba 0.000000 0.000000 1.530000 1.907300 angle_coeff 19 111.536000 30.248100 -15.525500 0.000000 angle_coeff 19 bb 6.382000 1.907300 1.101000 angle_coeff 19 ba 12.869400 14.718900 1.907300 1.101000 angle_coeff 20 113.100000 42.300000 0.000000 0.000000 angle_coeff 20 bb 0.000000 1.907300 1.665000 angle_coeff 20 ba 0.000000 0.000000 1.907300 1.665000 angle_coeff 21 113.100000 42.300000 0.000000 0.000000 angle_coeff 21 bb 0.000000 1.665000 1.665000 angle_coeff 21 ba 0.000000 0.000000 1.665000 1.665000 angle_coeff 22 124.100000 56.400000 0.000000 0.000000 angle_coeff 22 bb 0.000000 1.665000 1.420000 angle_coeff 22 ba 0.000000 0.000000 1.665000 1.420000 angle_coeff 23 108.728000 58.544600 -10.808800 -12.400600 angle_coeff 23 bb 23.197900 1.420000 1.101000 angle_coeff 23 ba 55.327000 4.618900 1.420000 1.101000 angle_coeff 24 107.660000 39.641000 -12.921000 -2.431800 angle_coeff 24 bb 5.331600 1.101000 1.101000 angle_coeff 24 ba 18.103000 18.103000 1.101000 1.101000 dihedral_style hybrid class2 multi/harmonic dihedral_coeff 1 class2 0.530200 0.000000 0.000000 0.000000 -0.396600 0.000000 dihedral_coeff 1 class2 mbt -6.800700 -4.654600 -1.410100 1.420000 dihedral_coeff 1 class2 ebt -0.162000 0.156400 -1.140800 -0.605400 1.333900 0.964800 1.420000 1.101000 dihedral_coeff 1 class2 at -0.777700 0.434000 -0.665300 -1.823400 1.639300 0.514400 104.500000 108.728000 dihedral_coeff 1 class2 aat -16.443800 104.500000 108.728000 dihedral_coeff 1 class2 bb13 0.000000 1.420000 1.101000 dihedral_coeff 2 class2 -0.143200 0.000000 0.061700 0.000000 -0.108300 0.000000 dihedral_coeff 2 class2 mbt -14.261000 -0.532200 -0.486400 1.530000 dihedral_coeff 2 class2 ebt 0.213000 0.312000 0.077700 0.213000 0.312000 0.077700 1.101000 1.101000 dihedral_coeff 2 class2 at -0.808500 0.556900 -0.246600 -0.808500 0.556900 -0.246600 110.770000 110.770000 dihedral_coeff 2 class2 aat -12.564000 110.770000 110.770000 dihedral_coeff 2 class2 bb13 0.000000 1.101000 1.101000 dihedral_coeff 3 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 3 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 3 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 3 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 3 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 3 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 4 class2 -0.143500 0.000000 0.253000 0.000000 -0.090500 0.000000 dihedral_coeff 4 class2 mbt -16.797500 -1.229600 -0.275000 1.530000 dihedral_coeff 4 class2 ebt 0.590300 0.666900 0.858400 0.968100 0.955100 0.043600 1.420000 1.101000 dihedral_coeff 4 class2 at -0.189200 0.491800 0.727300 2.366800 2.492000 -1.012200 111.270000 110.770000 dihedral_coeff 4 class2 aat -20.200600 111.270000 110.770000 dihedral_coeff 4 class2 bb13 0.000000 1.420000 1.101000 dihedral_coeff 5 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 5 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 5 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 5 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 5 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 5 class2 bb13 0.000000 1.530000 1.101000 dihedral_coeff 6 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 6 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 6 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 6 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 6 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 6 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 7 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 7 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 7 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 7 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 7 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 7 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 8 class2 -0.520300 0.000000 -0.302800 0.000000 -0.345000 0.000000 dihedral_coeff 8 class2 mbt -5.928800 -2.700700 -0.317500 1.420000 dihedral_coeff 8 class2 ebt 0.474100 1.263500 0.557600 -0.245600 1.051700 -0.779500 1.420000 1.530000 dihedral_coeff 8 class2 at 0.567600 0.945000 0.070300 -2.746600 1.487700 -0.895500 104.500000 111.270000 dihedral_coeff 8 class2 aat -19.005900 104.500000 111.270000 dihedral_coeff 8 class2 bb13 0.000000 1.420000 1.530000 dihedral_coeff 9 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 9 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 9 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 9 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 9 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 9 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 10 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 10 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 10 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 10 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 10 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 10 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 11 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 11 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 11 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 11 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 11 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 11 class2 bb13 0.000000 1.530000 1.101000 dihedral_coeff 12 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 12 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 12 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 12 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 12 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 12 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 13 class2 0.713700 0.000000 0.266000 0.000000 -0.254500 0.000000 dihedral_coeff 13 class2 mbt -21.884200 -7.676400 -0.686800 1.530000 dihedral_coeff 13 class2 ebt -0.319000 0.441100 -0.717400 1.153800 0.840900 -0.913800 1.530000 1.420000 dihedral_coeff 13 class2 at 0.562300 -0.304100 -0.401500 0.967200 -0.756600 -1.233100 112.670000 111.270000 dihedral_coeff 13 class2 aat -29.042000 112.670000 111.270000 dihedral_coeff 13 class2 bb13 0.000000 1.530000 1.420000 dihedral_coeff 14 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 14 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 14 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 14 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 14 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 14 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 15 class2 0.713700 0.000000 0.266000 0.000000 -0.254500 0.000000 dihedral_coeff 15 class2 mbt -21.884200 -7.676400 -0.686800 1.530000 dihedral_coeff 15 class2 ebt -0.319000 0.441100 -0.717400 1.153800 0.840900 -0.913800 1.530000 1.420000 dihedral_coeff 15 class2 at 0.562300 -0.304100 -0.401500 0.967200 -0.756600 -1.233100 112.670000 111.270000 dihedral_coeff 15 class2 aat -29.042000 112.670000 111.270000 dihedral_coeff 15 class2 bb13 0.000000 1.530000 1.420000 dihedral_coeff 16 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 16 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 16 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 16 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 16 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 16 class2 bb13 0.000000 1.530000 1.101000 dihedral_coeff 17 class2 -0.143500 0.000000 0.253000 0.000000 -0.090500 0.000000 dihedral_coeff 17 class2 mbt -16.797500 -1.229600 -0.275000 1.530000 dihedral_coeff 17 class2 ebt 0.968100 0.955100 0.043600 0.590300 0.666900 0.858400 1.101000 1.420000 dihedral_coeff 17 class2 at 2.366800 2.492000 -1.012200 -0.189200 0.491800 0.727300 110.770000 111.270000 dihedral_coeff 17 class2 aat -20.200600 110.770000 111.270000 dihedral_coeff 17 class2 bb13 0.000000 1.101000 1.420000 dihedral_coeff 18 class2 0.000000 0.000000 0.000000 0.000000 0.111100 0.000000 dihedral_coeff 18 class2 mbt 0.000000 0.000000 0.000000 1.907300 dihedral_coeff 18 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.530000 1.665000 dihedral_coeff 18 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 112.300000 113.100000 dihedral_coeff 18 class2 aat 0.000000 112.300000 113.100000 dihedral_coeff 18 class2 bb13 0.000000 1.530000 1.665000 dihedral_coeff 19 class2 -0.143200 0.000000 0.061700 0.000000 -0.108300 0.000000 dihedral_coeff 19 class2 mbt -14.261000 -0.532200 -0.486400 1.530000 dihedral_coeff 19 class2 ebt 0.213000 0.312000 0.077700 0.213000 0.312000 0.077700 1.101000 1.101000 dihedral_coeff 19 class2 at -0.808500 0.556900 -0.246600 -0.808500 0.556900 -0.246600 110.770000 110.770000 dihedral_coeff 19 class2 aat -12.564000 110.770000 110.770000 dihedral_coeff 19 class2 bb13 0.000000 1.101000 1.101000 dihedral_coeff 20 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 20 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 20 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 20 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 20 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 20 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 21 class2 -0.143200 0.000000 0.061700 0.000000 -0.108300 0.000000 dihedral_coeff 21 class2 mbt -14.261000 -0.532200 -0.486400 1.530000 dihedral_coeff 21 class2 ebt 0.213000 0.312000 0.077700 0.213000 0.312000 0.077700 1.101000 1.101000 dihedral_coeff 21 class2 at -0.808500 0.556900 -0.246600 -0.808500 0.556900 -0.246600 110.770000 110.770000 dihedral_coeff 21 class2 aat -12.564000 110.770000 110.770000 dihedral_coeff 21 class2 bb13 0.000000 1.101000 1.101000 dihedral_coeff 22 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 22 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 22 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 22 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 22 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 22 class2 bb13 0.000000 1.530000 1.101000 dihedral_coeff 23 class2 0.000000 0.000000 0.000000 0.000000 0.111100 0.000000 dihedral_coeff 23 class2 mbt 0.000000 0.000000 0.000000 1.907300 dihedral_coeff 23 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.101000 1.665000 dihedral_coeff 23 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 111.536000 113.100000 dihedral_coeff 23 class2 aat 0.000000 111.536000 113.100000 dihedral_coeff 23 class2 bb13 0.000000 1.101000 1.665000 dihedral_coeff 24 class2 0.000000 0.000000 0.000000 0.000000 0.333300 0.000000 dihedral_coeff 24 class2 mbt 0.000000 0.000000 0.000000 1.665000 dihedral_coeff 24 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.907300 1.420000 dihedral_coeff 24 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 113.100000 124.100000 dihedral_coeff 24 class2 aat 0.000000 113.100000 124.100000 dihedral_coeff 24 class2 bb13 0.000000 1.907300 1.420000 dihedral_coeff 25 class2 0.713700 0.000000 0.266000 0.000000 -0.254500 0.000000 dihedral_coeff 25 class2 mbt -21.884200 -7.676400 -0.686800 1.530000 dihedral_coeff 25 class2 ebt 1.153800 0.840900 -0.913800 -0.319000 0.441100 -0.717400 1.420000 1.530000 dihedral_coeff 25 class2 at 0.967200 -0.756600 -1.233100 0.562300 -0.304100 -0.401500 111.270000 112.670000 dihedral_coeff 25 class2 aat -29.042000 111.270000 112.670000 dihedral_coeff 25 class2 bb13 0.000000 1.420000 1.530000 dihedral_coeff 26 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 26 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 26 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 26 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 26 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 26 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 27 multi/harmonic 0.000000 0.000000 0.000000 0.000000 0.000000 dihedral_coeff 28 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 28 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 28 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 28 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 28 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 28 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 29 class2 -0.143200 0.000000 0.061700 0.000000 -0.108300 0.000000 dihedral_coeff 29 class2 mbt -14.261000 -0.532200 -0.486400 1.530000 dihedral_coeff 29 class2 ebt 0.213000 0.312000 0.077700 0.213000 0.312000 0.077700 1.101000 1.101000 dihedral_coeff 29 class2 at -0.808500 0.556900 -0.246600 -0.808500 0.556900 -0.246600 110.770000 110.770000 dihedral_coeff 29 class2 aat -12.564000 110.770000 110.770000 dihedral_coeff 29 class2 bb13 0.000000 1.101000 1.101000 dihedral_coeff 30 class2 0.000000 0.000000 0.000000 0.000000 0.130000 0.000000 dihedral_coeff 30 class2 mbt 0.000000 0.000000 0.000000 1.420000 dihedral_coeff 30 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.665000 1.101000 dihedral_coeff 30 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 124.100000 108.728000 dihedral_coeff 30 class2 aat 0.000000 124.100000 108.728000 dihedral_coeff 30 class2 bb13 0.000000 1.665000 1.101000 dihedral_coeff 31 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 31 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 31 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 31 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 31 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 31 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 32 class2 0.000000 0.000000 0.000000 0.000000 0.158000 0.000000 dihedral_coeff 32 class2 mbt 0.000000 0.000000 0.000000 1.530000 dihedral_coeff 32 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.530000 1.907300 dihedral_coeff 32 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 112.670000 112.300000 dihedral_coeff 32 class2 aat 0.000000 112.670000 112.300000 dihedral_coeff 32 class2 bb13 0.000000 1.530000 1.907300 dihedral_coeff 33 class2 0.713700 0.000000 0.266000 0.000000 -0.254500 0.000000 dihedral_coeff 33 class2 mbt -21.884200 -7.676400 -0.686800 1.530000 dihedral_coeff 33 class2 ebt 1.153800 0.840900 -0.913800 -0.319000 0.441100 -0.717400 1.420000 1.530000 dihedral_coeff 33 class2 at 0.967200 -0.756600 -1.233100 0.562300 -0.304100 -0.401500 111.270000 112.670000 dihedral_coeff 33 class2 aat -29.042000 111.270000 112.670000 dihedral_coeff 33 class2 bb13 0.000000 1.420000 1.530000 dihedral_coeff 34 class2 0.000000 0.000000 0.000000 0.000000 0.333300 0.000000 dihedral_coeff 34 class2 mbt 0.000000 0.000000 0.000000 1.665000 dihedral_coeff 34 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.665000 1.420000 dihedral_coeff 34 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 113.100000 124.100000 dihedral_coeff 34 class2 aat 0.000000 113.100000 124.100000 dihedral_coeff 34 class2 bb13 0.000000 1.665000 1.420000 dihedral_coeff 35 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 35 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 35 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 35 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 35 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 35 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 36 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 36 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 36 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 36 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 36 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 36 class2 bb13 0.000000 1.530000 1.101000 dihedral_coeff 37 class2 0.530200 0.000000 0.000000 0.000000 -0.396600 0.000000 dihedral_coeff 37 class2 mbt -6.800700 -4.654600 -1.410100 1.420000 dihedral_coeff 37 class2 ebt -0.605400 1.333900 0.964800 -0.162000 0.156400 -1.140800 1.101000 1.420000 dihedral_coeff 37 class2 at -1.823400 1.639300 0.514400 -0.777700 0.434000 -0.665300 108.728000 104.500000 dihedral_coeff 37 class2 aat -16.443800 108.728000 104.500000 dihedral_coeff 37 class2 bb13 0.000000 1.101000 1.420000 dihedral_coeff 38 class2 0.000000 0.000000 0.000000 0.000000 0.158000 0.000000 dihedral_coeff 38 class2 mbt 0.000000 0.000000 0.000000 1.530000 dihedral_coeff 38 class2 ebt 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.101000 1.907300 dihedral_coeff 38 class2 at 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 110.770000 112.300000 dihedral_coeff 38 class2 aat 0.000000 110.770000 112.300000 dihedral_coeff 38 class2 bb13 0.000000 1.101000 1.907300 dihedral_coeff 39 class2 -0.520300 0.000000 -0.302800 0.000000 -0.345000 0.000000 dihedral_coeff 39 class2 mbt -5.928800 -2.700700 -0.317500 1.420000 dihedral_coeff 39 class2 ebt -0.245600 1.051700 -0.779500 0.474100 1.263500 0.557600 1.530000 1.420000 dihedral_coeff 39 class2 at -2.746600 1.487700 -0.895500 0.567600 0.945000 0.070300 111.270000 104.500000 dihedral_coeff 39 class2 aat -19.005900 111.270000 104.500000 dihedral_coeff 39 class2 bb13 0.000000 1.530000 1.420000 dihedral_coeff 40 class2 0.000000 0.000000 0.051400 0.000000 -0.143000 0.000000 dihedral_coeff 40 class2 mbt -17.787000 -7.187700 0.000000 1.530000 dihedral_coeff 40 class2 ebt -0.073200 0.000000 0.000000 -0.073200 0.000000 0.000000 1.530000 1.530000 dihedral_coeff 40 class2 at 0.388600 -0.313900 0.138900 0.388600 -0.313900 0.138900 112.670000 112.670000 dihedral_coeff 40 class2 aat -22.045000 112.670000 112.670000 dihedral_coeff 40 class2 bb13 0.000000 1.530000 1.530000 dihedral_coeff 41 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 41 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 41 class2 ebt 0.081400 0.059100 0.221900 0.248600 0.242200 -0.092500 1.101000 1.530000 dihedral_coeff 41 class2 at 0.311300 0.451600 -0.198800 -0.245400 0.000000 -0.113600 110.770000 112.670000 dihedral_coeff 41 class2 aat -16.164000 110.770000 112.670000 dihedral_coeff 41 class2 bb13 0.000000 1.101000 1.530000 dihedral_coeff 42 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 42 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 42 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 42 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 42 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 42 class2 bb13 0.000000 1.530000 1.101000 dihedral_coeff 43 class2 -0.143200 0.000000 0.061700 0.000000 -0.108300 0.000000 dihedral_coeff 43 class2 mbt -14.261000 -0.532200 -0.486400 1.530000 dihedral_coeff 43 class2 ebt 0.213000 0.312000 0.077700 0.213000 0.312000 0.077700 1.101000 1.101000 dihedral_coeff 43 class2 at -0.808500 0.556900 -0.246600 -0.808500 0.556900 -0.246600 110.770000 110.770000 dihedral_coeff 43 class2 aat -12.564000 110.770000 110.770000 dihedral_coeff 43 class2 bb13 0.000000 1.101000 1.101000 dihedral_coeff 44 class2 -0.143500 0.000000 0.253000 0.000000 -0.090500 0.000000 dihedral_coeff 44 class2 mbt -16.797500 -1.229600 -0.275000 1.530000 dihedral_coeff 44 class2 ebt 0.968100 0.955100 0.043600 0.590300 0.666900 0.858400 1.101000 1.420000 dihedral_coeff 44 class2 at 2.366800 2.492000 -1.012200 -0.189200 0.491800 0.727300 110.770000 111.270000 dihedral_coeff 44 class2 aat -20.200600 110.770000 111.270000 dihedral_coeff 44 class2 bb13 0.000000 1.101000 1.420000 dihedral_coeff 45 class2 -0.143200 0.000000 0.061700 0.000000 -0.108300 0.000000 dihedral_coeff 45 class2 mbt -14.261000 -0.532200 -0.486400 1.530000 dihedral_coeff 45 class2 ebt 0.213000 0.312000 0.077700 0.213000 0.312000 0.077700 1.101000 1.101000 dihedral_coeff 45 class2 at -0.808500 0.556900 -0.246600 -0.808500 0.556900 -0.246600 110.770000 110.770000 dihedral_coeff 45 class2 aat -12.564000 110.770000 110.770000 dihedral_coeff 45 class2 bb13 0.000000 1.101000 1.101000 dihedral_coeff 46 class2 -0.143500 0.000000 0.253000 0.000000 -0.090500 0.000000 dihedral_coeff 46 class2 mbt -16.797500 -1.229600 -0.275000 1.530000 dihedral_coeff 46 class2 ebt 0.590300 0.666900 0.858400 0.968100 0.955100 0.043600 1.420000 1.101000 dihedral_coeff 46 class2 at -0.189200 0.491800 0.727300 2.366800 2.492000 -1.012200 111.270000 110.770000 dihedral_coeff 46 class2 aat -20.200600 111.270000 110.770000 dihedral_coeff 46 class2 bb13 0.000000 1.420000 1.101000 dihedral_coeff 47 class2 0.000000 0.000000 0.031600 0.000000 -0.168100 0.000000 dihedral_coeff 47 class2 mbt -14.879000 -3.658100 -0.313800 1.530000 dihedral_coeff 47 class2 ebt 0.248600 0.242200 -0.092500 0.081400 0.059100 0.221900 1.530000 1.101000 dihedral_coeff 47 class2 at -0.245400 0.000000 -0.113600 0.311300 0.451600 -0.198800 112.670000 110.770000 dihedral_coeff 47 class2 aat -16.164000 112.670000 110.770000 dihedral_coeff 47 class2 bb13 0.000000 1.530000 1.101000 improper_style class2 improper_coeff 1 0.000000 0.000000 improper_coeff 1 aa 0.000000 0.000000 0.000000 111.536000 111.536000 107.660000 improper_coeff 2 0.000000 0.000000 improper_coeff 2 aa 0.273800 -0.482500 0.273800 110.770000 110.770000 107.660000 improper_coeff 3 0.000000 0.000000 improper_coeff 3 aa -0.833000 -0.833000 -3.574400 112.670000 111.270000 111.270000 improper_coeff 4 0.000000 0.000000 improper_coeff 4 aa -1.319900 -1.319900 0.118400 112.670000 110.770000 110.770000 improper_coeff 5 0.000000 0.000000 improper_coeff 5 aa -1.319900 -1.319900 0.118400 112.670000 110.770000 110.770000 improper_coeff 6 0.000000 0.000000 improper_coeff 6 aa -1.319900 -1.319900 0.118400 112.670000 110.770000 110.770000 improper_coeff 7 0.000000 0.000000 improper_coeff 7 aa -0.833000 -0.833000 -3.574400 112.670000 111.270000 111.270000 improper_coeff 8 0.000000 0.000000 improper_coeff 8 aa -1.319900 -1.319900 0.118400 112.670000 110.770000 110.770000 improper_coeff 9 0.000000 0.000000 improper_coeff 9 aa 0.000000 0.000000 0.000000 112.300000 110.770000 111.536000 improper_coeff 10 0.000000 0.000000 improper_coeff 10 aa 0.000000 0.000000 0.000000 113.100000 113.100000 113.100000 improper_coeff 11 0.000000 0.000000 improper_coeff 11 aa 0.168900 2.592600 3.917700 111.270000 110.770000 108.728000 improper_coeff 12 0.000000 0.000000 improper_coeff 12 aa 0.000000 0.000000 0.000000 113.100000 113.100000 113.100000 improper_coeff 13 0.000000 0.000000 improper_coeff 13 aa -1.319900 -1.319900 0.118400 112.670000 110.770000 110.770000 improper_coeff 14 0.000000 0.000000 improper_coeff 14 aa -1.319900 -1.319900 0.118400 112.670000 110.770000 110.770000 improper_coeff 15 0.000000 0.000000 improper_coeff 15 aa 0.273800 -0.482500 0.273800 110.770000 110.770000 107.660000 improper_coeff 16 0.000000 0.000000 improper_coeff 16 aa -0.315700 -0.315700 -0.315700 107.660000 107.660000 107.660000 improper_coeff 17 0.000000 0.000000 improper_coeff 17 aa 0.273800 -0.482500 0.273800 110.770000 110.770000 107.660000 improper_coeff 18 0.000000 0.000000 improper_coeff 18 aa 2.425900 2.128300 2.425900 108.728000 108.728000 107.660000 improper_coeff 19 0.000000 0.000000 improper_coeff 19 aa -0.172900 -0.172900 -0.172900 112.670000 112.670000 112.670000 neighbor 2.260777 bin pair_modify shift no tail yes pair_modify mix sixthpower special_bonds lj 0.000000 0.000000 1.000000 coul 0.000000 0.000000 1.000000 angle yes dihedral yes timestep 0.500000 thermo_style custom step time temp press pxx pyy pzz density lx ly lz pe ke etotal thermo 200 thermo_modify norm no velocity all create 300.000000 87287 minimize 0.000000 300.000000 10000 100000 reset_timestep 0 fix 1 all nvt temp 300.000000 300.000000 100.000000 dump myDump all custom 200 dump.lammpstrj id mol type xs ys zs ix iy iz vx vy vz fx fy fz run 20000 write_data "temp_NVT.data"