526 lines
27 KiB
Plaintext
526 lines
27 KiB
Plaintext
# Bond potential harmonic for bond type 1: i,r,energy,force
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harmonic_1
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N 100 FP 500 500 EQ 1.5
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1 0.1 490 700
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2 0.150505050505051 455.284154678094 674.747474747475
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3 0.201010101010101 421.843689419447 649.494949494949
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4 0.251515151515152 389.678604224059 624.242424242424
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5 0.302020202020202 358.788899091929 598.989898989899
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6 0.352525252525253 329.174574023059 573.737373737374
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7 0.403030303030303 300.835629017447 548.484848484848
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8 0.453535353535354 273.772064075094 523.232323232323
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9 0.504040404040404 247.983879196 497.979797979798
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10 0.554545454545455 223.471074380165 472.727272727273
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11 0.605050505050505 200.233649627589 447.474747474747
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12 0.655555555555556 178.271604938272 422.222222222222
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13 0.706060606060606 157.584940312213 396.969696969697
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14 0.756565656565657 138.173655749413 371.717171717172
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15 0.807070707070707 120.037751249872 346.464646464646
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16 0.857575757575758 103.17722681359 321.212121212121
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17 0.908080808080808 87.5920824405673 295.959595959596
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18 0.958585858585859 73.282318130803 270.707070707071
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19 1.00909090909091 60.2479338842975 245.454545454545
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20 1.05959595959596 48.4889297010509 220.20202020202
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21 1.11010101010101 38.0053055810631 194.949494949495
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22 1.16060606060606 28.7970615243342 169.69696969697
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23 1.21111111111111 20.8641975308642 144.444444444444
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24 1.26161616161616 14.206713600653 119.191919191919
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25 1.31212121212121 8.82460973370063 93.9393939393939
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26 1.36262626262626 4.71788593000714 68.6868686868687
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27 1.41313131313131 1.88654218957249 43.4343434343434
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28 1.46363636363636 0.330578512396694 18.1818181818182
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29 1.51414141414141 0.0499948984797476 -7.07070707070712
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30 1.56464646464646 1.04479134782165 -32.3232323232323
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31 1.61515151515152 3.31496786042241 -57.5757575757576
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32 1.66565656565657 6.86052443628201 -82.8282828282828
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33 1.71616161616162 11.6814610754005 -108.080808080808
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34 1.76666666666667 17.7777777777778 -133.333333333333
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35 1.81717171717172 25.1494745434139 -158.585858585859
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36 1.86767676767677 33.796551372309 -183.838383838384
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37 1.91818181818182 43.7190082644628 -209.090909090909
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38 1.96868686868687 54.9168452198756 -234.343434343434
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39 2.01919191919192 67.3900622385471 -259.59595959596
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40 2.06969696969697 81.1386593204775 -284.848484848485
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41 2.12020202020202 96.1626364656668 -310.10101010101
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42 2.17070707070707 112.461993674115 -335.353535353535
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43 2.22121212121212 130.036730945822 -360.606060606061
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44 2.27171717171717 148.886848280788 -385.858585858586
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45 2.32222222222222 169.012345679012 -411.111111111111
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46 2.37272727272727 190.413223140496 -436.363636363636
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47 2.42323232323232 213.089480665238 -461.616161616162
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48 2.47373737373737 237.041118253239 -486.868686868687
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49 2.52424242424242 262.2681359045 -512.121212121212
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50 2.57474747474748 288.770533619019 -537.373737373738
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51 2.62525252525253 316.548311396796 -562.626262626263
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52 2.67575757575758 345.601469237833 -587.878787878788
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53 2.72626262626263 375.930007142128 -613.131313131313
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54 2.77676767676768 407.533925109683 -638.383838383838
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55 2.82727272727273 440.413223140496 -663.636363636364
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56 2.87777777777778 474.567901234568 -688.888888888889
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57 2.92828282828283 509.997959391899 -714.141414141414
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58 2.97878787878788 546.703397612489 -739.393939393939
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59 3.02929292929293 584.684215896337 -764.646464646465
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60 3.07979797979798 623.940414243444 -789.89898989899
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61 3.13030303030303 664.471992653811 -815.151515151515
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62 3.18080808080808 706.278951127436 -840.404040404041
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63 3.23131313131313 749.36128966432 -865.656565656566
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64 3.28181818181818 793.719008264463 -890.909090909091
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65 3.33232323232323 839.352106927864 -916.161616161616
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66 3.38282828282828 886.260585654525 -941.414141414141
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67 3.43333333333333 934.444444444445 -966.666666666667
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68 3.48383838383838 983.903683297623 -991.919191919192
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69 3.53434343434343 1034.63830221406 -1017.17171717172
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70 3.58484848484848 1086.64830119376 -1042.42424242424
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71 3.63535353535354 1139.93368023671 -1067.67676767677
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72 3.68585858585859 1194.49443934292 -1092.92929292929
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73 3.73636363636364 1250.3305785124 -1118.18181818182
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74 3.78686868686869 1307.44209774513 -1143.43434343434
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75 3.83737373737374 1365.82899704112 -1168.68686868687
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76 3.88787878787879 1425.49127640037 -1193.93939393939
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77 3.93838383838384 1486.42893582288 -1219.19191919192
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78 3.98888888888889 1548.64197530864 -1244.44444444444
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79 4.03939393939394 1612.13039485767 -1269.69696969697
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80 4.08989898989899 1676.89419446995 -1294.94949494949
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81 4.14040404040404 1742.9333741455 -1320.20202020202
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82 4.19090909090909 1810.2479338843 -1345.45454545455
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83 4.24141414141414 1878.83787368636 -1370.70707070707
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84 4.29191919191919 1948.70319355168 -1395.9595959596
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85 4.34242424242424 2019.84389348026 -1421.21212121212
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86 4.39292929292929 2092.25997347209 -1446.46464646465
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87 4.44343434343434 2165.95143352719 -1471.71717171717
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88 4.49393939393939 2240.91827364555 -1496.9696969697
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89 4.54444444444444 2317.16049382716 -1522.22222222222
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90 4.59494949494949 2394.67809407203 -1547.47474747475
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91 4.64545454545454 2473.47107438016 -1572.72727272727
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92 4.6959595959596 2553.53943475156 -1597.9797979798
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93 4.74646464646465 2634.8831751862 -1623.23232323232
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94 4.7969696969697 2717.50229568411 -1648.48484848485
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95 4.84747474747475 2801.39679624528 -1673.73737373737
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96 4.8979797979798 2886.56667686971 -1698.9898989899
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97 4.94848484848485 2973.01193755739 -1724.24242424242
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98 4.9989898989899 3060.73257830833 -1749.49494949495
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99 5.04949494949495 3149.72859912254 -1774.74747474747
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100 5.1 3240 -1800
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# Bond potential harmonic for bond type 2: i,r,energy,force
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harmonic_2
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N 100 FP 600 600 EQ 1.1
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1 0.1 300 600
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2 0.150505050505051 270.462197734925 569.69696969697
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3 0.201010101010101 242.454851545761 539.393939393939
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4 0.251515151515152 215.977961432507 509.090909090909
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5 0.302020202020202 191.031527395164 478.787878787879
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6 0.352525252525253 167.615549433731 448.484848484848
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7 0.403030303030303 145.730027548209 418.181818181818
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8 0.453535353535354 125.374961738598 387.878787878788
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9 0.504040404040404 106.550352004897 357.575757575758
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10 0.554545454545455 89.2561983471075 327.272727272727
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11 0.605050505050505 73.4925007652281 296.969696969697
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12 0.655555555555556 59.2592592592593 266.666666666667
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13 0.706060606060606 46.5564738292011 236.363636363636
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14 0.756565656565657 35.3841444750536 206.060606060606
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15 0.807070707070707 25.7422711968167 175.757575757576
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16 0.857575757575758 17.6308539944904 145.454545454546
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17 0.908080808080808 11.0498928680747 115.151515151515
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18 0.958585858585859 5.99938781756965 84.8484848484849
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19 1.00909090909091 2.47933884297521 54.5454545454546
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20 1.05959595959596 0.4897459442914 24.2424242424243
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21 1.11010101010101 0.0306091215182128 -6.0606060606061
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22 1.16060606060606 1.10192837465565 -36.3636363636363
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23 1.21111111111111 3.70370370370371 -66.6666666666667
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24 1.26161616161616 7.83593510866237 -96.9696969696969
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25 1.31212121212121 13.4986225895317 -127.272727272727
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26 1.36262626262626 20.6917661463116 -157.575757575758
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27 1.41313131313131 29.4153657790021 -187.878787878788
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28 1.46363636363636 39.6694214876033 -218.181818181818
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29 1.51414141414141 51.4539332721151 -248.484848484848
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30 1.56464646464646 64.7689011325375 -278.787878787879
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31 1.61515151515152 79.6143250688705 -309.090909090909
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32 1.66565656565657 95.9902050811141 -339.393939393939
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33 1.71616161616162 113.896541169268 -369.69696969697
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34 1.76666666666667 133.333333333333 -400
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35 1.81717171717172 154.300581573309 -430.30303030303
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36 1.86767676767677 176.798285889195 -460.606060606061
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37 1.91818181818182 200.826446280992 -490.909090909091
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38 1.96868686868687 226.385062748699 -521.212121212121
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39 2.01919191919192 253.474135292317 -551.515151515152
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40 2.06969696969697 282.093663911846 -581.818181818182
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41 2.12020202020202 312.243648607285 -612.121212121212
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42 2.17070707070707 343.924089378635 -642.424242424242
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43 2.22121212121212 377.134986225895 -672.727272727273
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44 2.27171717171717 411.876339149066 -703.030303030303
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45 2.32222222222222 448.148148148148 -733.333333333333
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46 2.37272727272727 485.95041322314 -763.636363636363
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47 2.42323232323232 525.283134374043 -793.939393939394
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48 2.47373737373737 566.146311600857 -824.242424242424
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49 2.52424242424242 608.539944903581 -854.545454545455
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50 2.57474747474748 652.464034282216 -884.848484848485
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51 2.62525252525253 697.918579736761 -915.151515151515
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52 2.67575757575758 744.903581267218 -945.454545454545
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53 2.72626262626263 793.419038873584 -975.757575757576
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54 2.77676767676768 843.464952555862 -1006.06060606061
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55 2.82727272727273 895.041322314049 -1036.36363636364
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56 2.87777777777778 948.148148148148 -1066.66666666667
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57 2.92828282828283 1002.78543005816 -1096.9696969697
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58 2.97878787878788 1058.95316804408 -1127.27272727273
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59 3.02929292929293 1116.65136210591 -1157.57575757576
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60 3.07979797979798 1175.88001224365 -1187.87878787879
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61 3.13030303030303 1236.6391184573 -1218.18181818182
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62 3.18080808080808 1298.92868074686 -1248.48484848485
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63 3.23131313131313 1362.74869911234 -1278.78787878788
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64 3.28181818181818 1428.09917355372 -1309.09090909091
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65 3.33232323232323 1494.98010407101 -1339.39393939394
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66 3.38282828282828 1563.39149066422 -1369.69696969697
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67 3.43333333333333 1633.33333333333 -1400
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68 3.48383838383838 1704.80563207836 -1430.30303030303
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69 3.53434343434343 1777.8083868993 -1460.60606060606
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70 3.58484848484848 1852.34159779614 -1490.90909090909
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71 3.63535353535354 1928.4052647689 -1521.21212121212
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72 3.68585858585859 2005.99938781757 -1551.51515151515
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73 3.73636363636364 2085.12396694215 -1581.81818181818
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74 3.78686868686869 2165.77900214264 -1612.12121212121
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75 3.83737373737374 2247.96449341904 -1642.42424242424
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76 3.88787878787879 2331.68044077135 -1672.72727272727
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77 3.93838383838384 2416.92684419957 -1703.0303030303
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78 3.98888888888889 2503.7037037037 -1733.33333333333
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79 4.03939393939394 2592.01101928375 -1763.63636363636
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80 4.08989898989899 2681.8487909397 -1793.93939393939
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81 4.14040404040404 2773.21701867156 -1824.24242424242
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82 4.19090909090909 2866.11570247934 -1854.54545454545
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83 4.24141414141414 2960.54484236302 -1884.84848484848
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84 4.29191919191919 3056.50443832262 -1915.15151515152
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85 4.34242424242424 3153.99449035813 -1945.45454545455
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86 4.39292929292929 3253.01499846954 -1975.75757575758
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87 4.44343434343434 3353.56596265687 -2006.06060606061
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88 4.49393939393939 3455.64738292011 -2036.36363636364
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89 4.54444444444444 3559.25925925926 -2066.66666666667
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90 4.59494949494949 3664.40159167432 -2096.9696969697
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91 4.64545454545454 3771.07438016529 -2127.27272727273
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92 4.6959595959596 3879.27762473217 -2157.57575757576
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93 4.74646464646465 3989.01132537496 -2187.87878787879
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94 4.7969696969697 4100.27548209366 -2218.18181818182
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95 4.84747474747475 4213.07009488827 -2248.48484848485
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96 4.8979797979798 4327.3951637588 -2278.78787878788
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97 4.94848484848485 4443.25068870523 -2309.09090909091
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98 4.9989898989899 4560.63666972758 -2339.39393939394
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99 5.04949494949495 4679.55310682583 -2369.69696969697
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100 5.1 4800 -2400
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# Bond potential harmonic for bond type 3: i,r,energy,force
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harmonic_3
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N 100 EQ 1.3
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1 0.1 504 840
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2 0.150505050505051 462.468523620039 804.646464646465
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3 0.201010101010101 422.72257932864 769.292929292929
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4 0.251515151515152 384.762167125804 733.939393939394
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5 0.302020202020202 348.587287011529 698.585858585859
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6 0.352525252525253 314.197938985818 663.232323232323
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7 0.403030303030303 281.594123048669 627.878787878788
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8 0.453535353535354 250.775839200082 592.525252525253
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9 0.504040404040404 221.743087440057 557.171717171717
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10 0.554545454545455 194.495867768595 521.818181818182
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11 0.605050505050505 169.034180185695 486.464646464646
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12 0.655555555555556 145.358024691358 451.111111111111
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13 0.706060606060606 123.467401285583 415.757575757576
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14 0.756565656565657 103.362309968371 380.40404040404
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15 0.807070707070707 85.0427507397205 345.050505050505
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16 0.857575757575758 68.5087235996327 309.69696969697
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17 0.908080808080808 53.7602285481074 274.343434343434
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18 0.958585858585859 40.7972655851444 238.989898989899
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19 1.00909090909091 29.6198347107438 203.636363636364
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20 1.05959595959596 20.2279359249056 168.282828282828
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21 1.11010101010101 12.6215692276298 132.929292929293
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22 1.16060606060606 6.80073461891644 97.5757575757576
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23 1.21111111111111 2.76543209876543 62.2222222222222
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24 1.26161616161616 0.515661667176819 26.8686868686869
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25 1.31212121212121 0.0514233241505975 -8.48484848484854
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26 1.36262626262626 1.37271706968676 -43.8383838383838
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27 1.41313131313131 4.47954290378533 -79.1919191919192
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28 1.46363636363636 9.37190082644628 -114.545454545455
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29 1.51414141414141 16.0497908376696 -149.89898989899
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30 1.56464646464646 24.5132129374554 -185.252525252525
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31 1.61515151515152 34.7621671258035 -220.606060606061
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32 1.66565656565657 46.796653402714 -255.959595959596
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33 1.71616161616162 60.6166717681869 -291.313131313131
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34 1.76666666666667 76.2222222222223 -326.666666666667
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35 1.81717171717172 93.6133047648199 -362.020202020202
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36 1.86767676767677 112.78991939598 -397.373737373737
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37 1.91818181818182 133.752066115702 -432.727272727273
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38 1.96868686868687 156.499744923987 -468.080808080808
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39 2.01919191919192 181.032955820835 -503.434343434343
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40 2.06969696969697 207.351698806244 -538.787878787879
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41 2.12020202020202 235.455973880216 -574.141414141414
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42 2.17070707070707 265.345781042751 -609.494949494949
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43 2.22121212121212 297.021120293848 -644.848484848485
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44 2.27171717171717 330.481991633507 -680.20202020202
|
|
45 2.32222222222222 365.728395061729 -715.555555555556
|
|
46 2.37272727272727 402.760330578512 -750.909090909091
|
|
47 2.42323232323232 441.577798183859 -786.262626262626
|
|
48 2.47373737373737 482.180797877768 -821.616161616162
|
|
49 2.52424242424242 524.569329660239 -856.969696969697
|
|
50 2.57474747474748 568.743393531273 -892.323232323232
|
|
51 2.62525252525253 614.702989490868 -927.676767676768
|
|
52 2.67575757575758 662.448117539027 -963.030303030303
|
|
53 2.72626262626263 711.978777675747 -998.383838383839
|
|
54 2.77676767676768 763.294969901031 -1033.73737373737
|
|
55 2.82727272727273 816.396694214876 -1069.09090909091
|
|
56 2.87777777777778 871.283950617284 -1104.44444444444
|
|
57 2.92828282828283 927.956739108254 -1139.79797979798
|
|
58 2.97878787878788 986.415059687787 -1175.15151515152
|
|
59 3.02929292929293 1046.65891235588 -1210.50505050505
|
|
60 3.07979797979798 1108.68829711254 -1245.85858585859
|
|
61 3.13030303030303 1172.50321395776 -1281.21212121212
|
|
62 3.18080808080808 1238.10366289154 -1316.56565656566
|
|
63 3.23131313131313 1305.48964391389 -1351.91919191919
|
|
64 3.28181818181818 1374.66115702479 -1387.27272727273
|
|
65 3.33232323232323 1445.61820222426 -1422.62626262626
|
|
66 3.38282828282828 1518.36077951229 -1457.9797979798
|
|
67 3.43333333333333 1592.88888888889 -1493.33333333333
|
|
68 3.48383838383838 1669.20253035405 -1528.68686868687
|
|
69 3.53434343434343 1747.30170390776 -1564.0404040404
|
|
70 3.58484848484848 1827.18640955005 -1599.39393939394
|
|
71 3.63535353535354 1908.85664728089 -1634.74747474747
|
|
72 3.68585858585859 1992.3124171003 -1670.10101010101
|
|
73 3.73636363636364 2077.55371900826 -1705.45454545455
|
|
74 3.78686868686869 2164.5805530048 -1740.80808080808
|
|
75 3.83737373737374 2253.39291908989 -1776.16161616162
|
|
76 3.88787878787879 2343.99081726354 -1811.51515151515
|
|
77 3.93838383838384 2436.37424752576 -1846.86868686869
|
|
78 3.98888888888889 2530.54320987654 -1882.22222222222
|
|
79 4.03939393939394 2626.49770431589 -1917.57575757576
|
|
80 4.08989898989899 2724.23773084379 -1952.92929292929
|
|
81 4.14040404040404 2823.76328946026 -1988.28282828283
|
|
82 4.19090909090909 2925.07438016529 -2023.63636363636
|
|
83 4.24141414141414 3028.17100295888 -2058.9898989899
|
|
84 4.29191919191919 3133.05315784104 -2094.34343434343
|
|
85 4.34242424242424 3239.72084481175 -2129.69696969697
|
|
86 4.39292929292929 3348.17406387103 -2165.05050505051
|
|
87 4.44343434343434 3458.41281501887 -2200.40404040404
|
|
88 4.49393939393939 3570.43709825528 -2235.75757575758
|
|
89 4.54444444444444 3684.24691358025 -2271.11111111111
|
|
90 4.59494949494949 3799.84226099378 -2306.46464646465
|
|
91 4.64545454545454 3917.22314049587 -2341.81818181818
|
|
92 4.6959595959596 4036.38955208652 -2377.17171717172
|
|
93 4.74646464646465 4157.34149576574 -2412.52525252525
|
|
94 4.7969696969697 4280.07897153352 -2447.87878787879
|
|
95 4.84747474747475 4404.60197938986 -2483.23232323232
|
|
96 4.8979797979798 4530.91051933476 -2518.58585858586
|
|
97 4.94848484848485 4659.00459136823 -2553.93939393939
|
|
98 4.9989898989899 4788.88419549025 -2589.29292929293
|
|
99 5.04949494949495 4920.54933170085 -2624.64646464646
|
|
100 5.1 5054 -2660
|
|
# Bond potential harmonic for bond type 4: i,r,energy,force
|
|
|
|
harmonic_4
|
|
N 100 EQ 1.2
|
|
|
|
1 0.1 786.5 1430
|
|
2 0.150505050505051 715.935771860014 1364.34343434343
|
|
3 0.201010101010101 648.687531884501 1298.68686868687
|
|
4 0.251515151515152 584.755280073462 1233.0303030303
|
|
5 0.302020202020202 524.139016426895 1167.37373737374
|
|
6 0.352525252525253 466.838740944801 1101.71717171717
|
|
7 0.403030303030303 412.854453627181 1036.06060606061
|
|
8 0.453535353535354 362.186154474033 970.40404040404
|
|
9 0.504040404040404 314.833843485359 904.747474747475
|
|
10 0.554545454545455 270.797520661157 839.090909090909
|
|
11 0.605050505050505 230.077186001428 773.434343434344
|
|
12 0.655555555555556 192.672839506173 707.777777777778
|
|
13 0.706060606060606 158.58448117539 642.121212121212
|
|
14 0.756565656565657 127.812111009081 576.464646464646
|
|
15 0.807070707070707 100.355729007244 510.808080808081
|
|
16 0.857575757575758 76.2153351698806 445.151515151515
|
|
17 0.908080808080808 55.3909294969901 379.494949494949
|
|
18 0.958585858585859 37.8825119885726 313.838383838384
|
|
19 1.00909090909091 23.6900826446281 248.181818181818
|
|
20 1.05959595959596 12.8136414651566 182.525252525252
|
|
21 1.11010101010101 5.25318845015812 116.868686868687
|
|
22 1.16060606060606 1.00872359963269 51.2121212121211
|
|
23 1.21111111111111 0.0802469135802495 -14.4444444444447
|
|
24 1.26161616161616 2.46775839200082 -80.1010101010102
|
|
25 1.31212121212121 8.17125803489442 -145.757575757576
|
|
26 1.36262626262626 17.190745842261 -211.414141414141
|
|
27 1.41313131313131 29.5262218141006 -277.070707070707
|
|
28 1.46363636363636 45.1776859504132 -342.727272727273
|
|
29 1.51414141414141 64.1451382511989 -408.383838383839
|
|
30 1.56464646464646 86.4285787164575 -474.040404040404
|
|
31 1.61515151515152 112.028007346189 -539.69696969697
|
|
32 1.66565656565657 140.943424140394 -605.353535353535
|
|
33 1.71616161616162 173.174829099072 -671.010101010101
|
|
34 1.76666666666667 208.722222222222 -736.666666666667
|
|
35 1.81717171717172 247.585603509846 -802.323232323232
|
|
36 1.86767676767677 289.764972961943 -867.979797979798
|
|
37 1.91818181818182 335.260330578512 -933.636363636364
|
|
38 1.96868686868687 384.071676359555 -999.29292929293
|
|
39 2.01919191919192 436.199010305071 -1064.94949494949
|
|
40 2.06969696969697 491.64233241506 -1130.60606060606
|
|
41 2.12020202020202 550.401642689522 -1196.26262626263
|
|
42 2.17070707070707 612.476941128456 -1261.91919191919
|
|
43 2.22121212121212 677.868227731864 -1327.57575757576
|
|
44 2.27171717171717 746.575502499745 -1393.23232323232
|
|
45 2.32222222222222 818.598765432099 -1458.88888888889
|
|
46 2.37272727272727 893.938016528925 -1524.54545454545
|
|
47 2.42323232323232 972.593255790225 -1590.20202020202
|
|
48 2.47373737373737 1054.564483216 -1655.85858585859
|
|
49 2.52424242424242 1139.85169880624 -1721.51515151515
|
|
50 2.57474747474748 1228.45490256096 -1787.17171717172
|
|
51 2.62525252525253 1320.37409448016 -1852.82828282828
|
|
52 2.67575757575758 1415.60927456382 -1918.48484848485
|
|
53 2.72626262626263 1514.16044281196 -1984.14141414141
|
|
54 2.77676767676768 1616.02759922457 -2049.79797979798
|
|
55 2.82727272727273 1721.21074380165 -2115.45454545455
|
|
56 2.87777777777778 1829.70987654321 -2181.11111111111
|
|
57 2.92828282828283 1941.52499744924 -2246.76767676768
|
|
58 2.97878787878788 2056.65610651974 -2312.42424242424
|
|
59 3.02929292929293 2175.10320375472 -2378.08080808081
|
|
60 3.07979797979798 2296.86628915417 -2443.73737373737
|
|
61 3.13030303030303 2421.94536271809 -2509.39393939394
|
|
62 3.18080808080808 2550.34042444649 -2575.05050505051
|
|
63 3.23131313131313 2682.05147433935 -2640.70707070707
|
|
64 3.28181818181818 2817.07851239669 -2706.36363636364
|
|
65 3.33232323232323 2955.42153861851 -2772.0202020202
|
|
66 3.38282828282828 3097.0805530048 -2837.67676767677
|
|
67 3.43333333333333 3242.05555555556 -2903.33333333333
|
|
68 3.48383838383838 3390.34654627079 -2968.9898989899
|
|
69 3.53434343434343 3541.9535251505 -3034.64646464647
|
|
70 3.58484848484848 3696.87649219467 -3100.30303030303
|
|
71 3.63535353535354 3855.11544740333 -3165.9595959596
|
|
72 3.68585858585859 4016.67039077645 -3231.61616161616
|
|
73 3.73636363636364 4181.54132231405 -3297.27272727273
|
|
74 3.78686868686869 4349.72824201612 -3362.92929292929
|
|
75 3.83737373737374 4521.23114988266 -3428.58585858586
|
|
76 3.88787878787879 4696.05004591368 -3494.24242424242
|
|
77 3.93838383838384 4874.18493010917 -3559.89898989899
|
|
78 3.98888888888889 5055.63580246914 -3625.55555555556
|
|
79 4.03939393939394 5240.40266299357 -3691.21212121212
|
|
80 4.08989898989899 5428.48551168248 -3756.86868686869
|
|
81 4.14040404040404 5619.88434853586 -3822.52525252525
|
|
82 4.19090909090909 5814.59917355372 -3888.18181818182
|
|
83 4.24141414141414 6012.62998673604 -3953.83838383838
|
|
84 4.29191919191919 6213.97678808285 -4019.49494949495
|
|
85 4.34242424242424 6418.63957759412 -4085.15151515151
|
|
86 4.39292929292929 6626.61835526987 -4150.80808080808
|
|
87 4.44343434343434 6837.91312111009 -4216.46464646465
|
|
88 4.49393939393939 7052.52387511478 -4282.12121212121
|
|
89 4.54444444444444 7270.45061728395 -4347.77777777778
|
|
90 4.59494949494949 7491.69334761759 -4413.43434343434
|
|
91 4.64545454545454 7716.2520661157 -4479.09090909091
|
|
92 4.6959595959596 7944.12677277829 -4544.74747474747
|
|
93 4.74646464646465 8175.31746760534 -4610.40404040404
|
|
94 4.7969696969697 8409.82415059688 -4676.06060606061
|
|
95 4.84747474747475 8647.64682175288 -4741.71717171717
|
|
96 4.8979797979798 8888.78548107336 -4807.37373737374
|
|
97 4.94848484848485 9133.24012855831 -4873.0303030303
|
|
98 4.9989898989899 9381.01076420773 -4938.68686868687
|
|
99 5.04949494949495 9632.09738802163 -5004.34343434343
|
|
100 5.1 9886.5 -5070
|
|
# Bond potential harmonic for bond type 5: i,r,energy,force
|
|
|
|
harmonic_5
|
|
N 100 EQ 1
|
|
|
|
1 0.1 364.5 810
|
|
2 0.150505050505051 324.738751147842 764.545454545455
|
|
3 0.201010101010101 287.27318640955 719.090909090909
|
|
4 0.251515151515152 252.103305785124 673.636363636364
|
|
5 0.302020202020202 219.229109274564 628.181818181818
|
|
6 0.352525252525253 188.65059687787 582.727272727273
|
|
7 0.403030303030303 160.367768595041 537.272727272727
|
|
8 0.453535353535354 134.380624426079 491.818181818182
|
|
9 0.504040404040404 110.689164370983 446.363636363636
|
|
10 0.554545454545455 89.2933884297521 400.909090909091
|
|
11 0.605050505050505 70.1932966023875 355.454545454545
|
|
12 0.655555555555556 53.3888888888889 310
|
|
13 0.706060606060606 38.8801652892562 264.545454545455
|
|
14 0.756565656565657 26.6671258034894 219.090909090909
|
|
15 0.807070707070707 16.7497704315886 173.636363636364
|
|
16 0.857575757575758 9.12809917355372 128.181818181818
|
|
17 0.908080808080808 3.80211202938476 82.7272727272728
|
|
18 0.958585858585859 0.771808999081728 37.2727272727273
|
|
19 1.00909090909091 0.0371900826446277 -8.18181818181813
|
|
20 1.05959595959596 1.59825528007346 -53.6363636363637
|
|
21 1.11010101010101 5.45500459136824 -99.0909090909092
|
|
22 1.16060606060606 11.6074380165289 -144.545454545455
|
|
23 1.21111111111111 20.0555555555556 -190
|
|
24 1.26161616161616 30.7993572084481 -235.454545454545
|
|
25 1.31212121212121 43.8388429752066 -280.909090909091
|
|
26 1.36262626262626 59.174012855831 -326.363636363636
|
|
27 1.41313131313131 76.8048668503214 -371.818181818182
|
|
28 1.46363636363636 96.7314049586777 -417.272727272727
|
|
29 1.51414141414141 118.9536271809 -462.727272727273
|
|
30 1.56464646464646 143.471533516988 -508.181818181818
|
|
31 1.61515151515152 170.285123966942 -553.636363636364
|
|
32 1.66565656565657 199.394398530762 -599.090909090909
|
|
33 1.71616161616162 230.799357208448 -644.545454545455
|
|
34 1.76666666666667 264.5 -690
|
|
35 1.81717171717172 300.496326905418 -735.454545454545
|
|
36 1.86767676767677 338.788337924702 -780.909090909091
|
|
37 1.91818181818182 379.376033057851 -826.363636363636
|
|
38 1.96868686868687 422.259412304867 -871.818181818182
|
|
39 2.01919191919192 467.438475665748 -917.272727272727
|
|
40 2.06969696969697 514.913223140496 -962.727272727273
|
|
41 2.12020202020202 564.683654729109 -1008.18181818182
|
|
42 2.17070707070707 616.749770431588 -1053.63636363636
|
|
43 2.22121212121212 671.111570247934 -1099.09090909091
|
|
44 2.27171717171717 727.769054178145 -1144.54545454545
|
|
45 2.32222222222222 786.722222222223 -1190
|
|
46 2.37272727272727 847.971074380165 -1235.45454545455
|
|
47 2.42323232323232 911.515610651974 -1280.90909090909
|
|
48 2.47373737373737 977.355831037649 -1326.36363636364
|
|
49 2.52424242424242 1045.49173553719 -1371.81818181818
|
|
50 2.57474747474748 1115.9233241506 -1417.27272727273
|
|
51 2.62525252525253 1188.65059687787 -1462.72727272727
|
|
52 2.67575757575758 1263.67355371901 -1508.18181818182
|
|
53 2.72626262626263 1340.99219467401 -1553.63636363636
|
|
54 2.77676767676768 1420.60651974288 -1599.09090909091
|
|
55 2.82727272727273 1502.51652892562 -1644.54545454545
|
|
56 2.87777777777778 1586.72222222222 -1690
|
|
57 2.92828282828283 1673.22359963269 -1735.45454545455
|
|
58 2.97878787878788 1762.02066115702 -1780.90909090909
|
|
59 3.02929292929293 1853.11340679522 -1826.36363636364
|
|
60 3.07979797979798 1946.50183654729 -1871.81818181818
|
|
61 3.13030303030303 2042.18595041322 -1917.27272727273
|
|
62 3.18080808080808 2140.16574839302 -1962.72727272727
|
|
63 3.23131313131313 2240.44123048668 -2008.18181818182
|
|
64 3.28181818181818 2343.01239669421 -2053.63636363636
|
|
65 3.33232323232323 2447.87924701561 -2099.09090909091
|
|
66 3.38282828282828 2555.04178145087 -2144.54545454545
|
|
67 3.43333333333333 2664.5 -2190
|
|
68 3.48383838383838 2776.25390266299 -2235.45454545455
|
|
69 3.53434343434343 2890.30348943985 -2280.90909090909
|
|
70 3.58484848484848 3006.64876033058 -2326.36363636364
|
|
71 3.63535353535354 3125.28971533517 -2371.81818181818
|
|
72 3.68585858585859 3246.22635445363 -2417.27272727273
|
|
73 3.73636363636364 3369.45867768595 -2462.72727272727
|
|
74 3.78686868686869 3494.98668503214 -2508.18181818182
|
|
75 3.83737373737374 3622.8103764922 -2553.63636363636
|
|
76 3.88787878787879 3752.92975206612 -2599.09090909091
|
|
77 3.93838383838384 3885.3448117539 -2644.54545454545
|
|
78 3.98888888888889 4020.05555555556 -2690
|
|
79 4.03939393939394 4157.06198347107 -2735.45454545455
|
|
80 4.08989898989899 4296.36409550046 -2780.90909090909
|
|
81 4.14040404040404 4437.96189164371 -2826.36363636364
|
|
82 4.19090909090909 4581.85537190083 -2871.81818181818
|
|
83 4.24141414141414 4728.04453627181 -2917.27272727273
|
|
84 4.29191919191919 4876.52938475666 -2962.72727272727
|
|
85 4.34242424242424 5027.30991735537 -3008.18181818182
|
|
86 4.39292929292929 5180.38613406795 -3053.63636363636
|
|
87 4.44343434343434 5335.7580348944 -3099.09090909091
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|
88 4.49393939393939 5493.42561983471 -3144.54545454545
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|
89 4.54444444444444 5653.38888888889 -3190
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|
90 4.59494949494949 5815.64784205693 -3235.45454545455
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|
91 4.64545454545454 5980.20247933884 -3280.90909090909
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|
92 4.6959595959596 6147.05280073462 -3326.36363636364
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|
93 4.74646464646465 6316.19880624426 -3371.81818181818
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|
94 4.7969696969697 6487.64049586777 -3417.27272727273
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|
95 4.84747474747475 6661.37786960514 -3462.72727272727
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|
96 4.8979797979798 6837.41092745638 -3508.18181818182
|
|
97 4.94848484848485 7015.73966942149 -3553.63636363636
|
|
98 4.9989898989899 7196.36409550046 -3599.09090909091
|
|
99 5.04949494949495 7379.2842056933 -3644.54545454545
|
|
100 5.1 7564.5 -3690
|