LAMMPS 2005 data file for ../../PHE/phe 23 atoms 23 bonds 39 angles 54 dihedrals 7 impropers 10 atom types 10 bond types 17 angle types 19 dihedral types 3 improper types 0.0 30.0765 xlo xhi 0.0 30.0765 ylo yhi 0.0 32.8404 zlo zhi Masses 1 14.007000 # NH3 2 1.008000 # HC 3 12.011000 # CT1 4 1.008000 # HB 5 12.011000 # CC 6 12.011000 # CT2 7 1.008000 # HA 8 12.011000 # CA 9 1.008000 # HP 10 15.999000 # OC Pair Coeffs 1 0.2000000000 3.2963300000 0.2000000000 3.2963300000 2 0.0460000000 0.4000100000 0.0460000000 0.4000100000 3 0.0200000000 4.0535900000 0.0100000000 3.3854200000 4 0.0220000000 2.3519700000 0.0220000000 2.3519700000 5 0.0700000000 3.5635900000 0.0700000000 3.5635900000 6 0.0550000000 3.8754100000 0.0100000000 3.3854200000 7 0.0220000000 2.3519700000 0.0220000000 2.3519700000 8 0.0700000000 3.5500500000 0.0700000000 3.5500500000 9 0.0300000000 2.4200400000 0.0300000000 2.4200400000 10 0.1200000000 3.0290600000 0.1200000000 3.0290600000 Bond Coeffs 1 200.0000 1.4800 2 403.0000 1.0400 3 330.0000 1.0800 4 200.0000 1.5220 5 222.5000 1.5380 6 525.0000 1.2600 7 309.0000 1.1110 8 230.0000 1.4900 9 305.0000 1.3750 10 340.0000 1.0800 Angle Coeffs 1 30.0000 109.5000 20.0000 2.0740 2 44.0000 109.5000 0.0000 0.0000 3 51.5000 107.5000 0.0000 0.0000 4 43.7000 110.0000 0.0000 0.0000 5 67.7000 110.0000 0.0000 0.0000 6 50.0000 109.5000 0.0000 0.0000 7 35.0000 111.0000 0.0000 0.0000 8 52.0000 108.0000 0.0000 0.0000 9 40.0000 118.0000 50.0000 2.3880 10 100.0000 124.0000 70.0000 2.2250 11 33.4300 110.1000 22.5300 2.1790 12 51.8000 107.5000 0.0000 0.0000 13 35.5000 109.0000 5.4000 1.8020 14 49.3000 107.5000 0.0000 0.0000 15 45.8000 122.3000 0.0000 0.0000 16 40.0000 120.0000 35.0000 2.4162 17 30.0000 120.0000 22.0000 2.1525 Dihedral Coeffs 1 0.1000 3.0000 0.0000 1.0000 2 0.1000 3.0000 0.0000 1.0000 3 0.1000 3.0000 0.0000 1.0000 4 3.2000 2.0000 180.0000 1.0000 5 0.0500 6.0000 180.0000 1.0000 6 0.0500 6.0000 180.0000 1.0000 7 0.2000 3.0000 0.0000 1.0000 8 0.2000 3.0000 0.0000 1.0000 9 0.2000 3.0000 0.0000 1.0000 10 0.2000 3.0000 0.0000 1.0000 11 0.2000 3.0000 0.0000 1.0000 12 0.0400 3.0000 0.0000 1.0000 13 0.2300 2.0000 180.0000 1.0000 14 0.0000 6.0000 0.0000 1.0000 15 4.2000 2.0000 180.0000 1.0000 16 3.1000 2.0000 180.0000 1.0000 17 4.2000 2.0000 180.0000 1.0000 18 3.1000 2.0000 180.0000 1.0000 19 2.4000 2.0000 180.0000 1.0000 Improper Coeffs 1 96.0000 0.0000 2 0.0000 0.0000 3 0.0000 0.0000 Atoms 1 1 1 -0.300000 13.506703088 16.071589087 5.318400478 0 0 0 2 1 2 0.330000 13.272377656 15.068597843 5.318398019 0 0 0 3 1 2 0.330000 13.111298801 16.516041790 6.159243558 0 0 0 4 1 2 0.330000 13.111298324 16.516046022 4.477559899 0 0 0 5 1 3 0.210000 14.957745732 16.233067815 5.318400465 0 0 0 6 1 4 0.100000 15.369748177 15.771176089 6.235101555 0 0 0 7 1 5 0.340000 15.339642705 17.693976809 5.318400450 0 0 0 8 1 6 -0.180000 15.571692766 15.552683522 4.057378148 0 0 0 9 1 7 0.090000 15.237093390 16.089043294 3.145637606 0 0 0 10 1 7 0.090000 16.669361891 15.702292372 4.056890343 0 0 0 11 1 8 0.000000 15.286791982 14.052977254 3.882583831 0 0 0 12 1 8 -0.115000 14.135088445 13.642308881 3.201632832 0 0 0 13 1 9 0.115000 13.458538273 14.377215792 2.785097693 0 0 0 14 1 8 -0.115000 13.821339579 12.291138341 3.104319905 0 0 0 15 1 9 0.115000 12.913765968 11.986326148 2.602925633 0 0 0 16 1 8 -0.115000 14.665596427 11.339589526 3.671968912 0 0 0 17 1 9 0.115000 14.417456688 10.291461875 3.600072359 0 0 0 18 1 8 -0.115000 15.820863546 11.740464141 4.341043626 0 0 0 19 1 9 0.115000 16.471828045 11.002683093 4.787059282 0 0 0 20 1 8 -0.115000 16.130418123 13.093953778 4.448498462 0 0 0 21 1 9 0.115000 17.016526522 13.398424556 4.987015818 0 0 0 22 1 10 -0.670000 14.447378935 18.579404046 5.499464948 0 0 0 23 1 10 -0.670000 16.561485352 18.030910184 5.237924811 0 0 0 Bonds 1 1 1 5 2 2 1 2 3 2 1 3 4 2 1 4 5 3 5 6 6 4 5 7 7 5 5 8 8 6 7 23 9 6 7 22 10 7 8 9 11 7 8 10 12 8 8 11 13 9 11 12 14 9 11 20 15 10 12 13 16 9 12 14 17 10 14 15 18 9 14 16 19 10 16 17 20 9 16 18 21 10 18 19 22 9 18 20 23 10 20 21 Angles 1 1 2 1 5 2 1 3 1 5 3 1 4 1 5 4 2 2 1 3 5 2 2 1 4 6 2 3 1 4 7 3 1 5 6 8 4 1 5 7 9 5 1 5 8 10 6 6 5 7 11 7 6 5 8 12 8 7 5 8 13 9 5 7 23 14 9 5 7 22 15 10 23 7 22 16 11 5 8 9 17 11 5 8 10 18 12 5 8 11 19 13 9 8 10 20 14 9 8 11 21 14 10 8 11 22 15 8 11 12 23 15 8 11 20 24 16 12 11 20 25 17 11 12 13 26 16 11 12 14 27 17 14 12 13 28 17 12 14 15 29 16 12 14 16 30 17 16 14 15 31 17 14 16 17 32 16 14 16 18 33 17 18 16 17 34 17 16 18 19 35 16 16 18 20 36 17 20 18 19 37 16 11 20 18 38 17 11 20 21 39 17 18 20 21 Dihedrals 1 1 2 1 5 6 2 2 2 1 5 7 3 3 2 1 5 8 4 1 3 1 5 6 5 2 3 1 5 7 6 3 3 1 5 8 7 1 4 1 5 6 8 2 4 1 5 7 9 3 4 1 5 8 10 4 1 5 7 23 11 4 1 5 7 22 12 5 6 5 7 23 13 5 6 5 7 22 14 6 8 5 7 23 15 6 8 5 7 22 16 7 1 5 8 9 17 7 1 5 8 10 18 8 1 5 8 11 19 9 6 5 8 9 20 9 6 5 8 10 21 10 6 5 8 11 22 11 7 5 8 9 23 11 7 5 8 10 24 12 7 5 8 11 25 13 5 8 11 12 26 13 5 8 11 20 27 14 9 8 11 12 28 14 9 8 11 20 29 14 10 8 11 12 30 14 10 8 11 20 31 15 8 11 12 13 32 16 8 11 12 14 33 17 20 11 12 13 34 18 20 11 12 14 35 16 8 11 20 18 36 15 8 11 20 21 37 18 12 11 20 18 38 17 12 11 20 21 39 17 11 12 14 15 40 18 11 12 14 16 41 19 13 12 14 15 42 17 16 14 12 13 43 17 12 14 16 17 44 18 12 14 16 18 45 19 15 14 16 17 46 17 18 16 14 15 47 17 14 16 18 19 48 18 14 16 18 20 49 19 17 16 18 19 50 17 20 18 16 17 51 18 16 18 20 11 52 17 16 18 20 21 53 17 11 20 18 19 54 19 19 18 20 21 Impropers 1 1 7 5 23 22 2 2 11 8 12 20 3 3 12 11 14 13 4 3 14 12 16 15 5 3 16 14 18 17 6 3 18 16 20 19 7 3 20 11 18 21