# Bond potential harmonic for bond type 1: i,r,energy,force harmonic_1 N 100 FP 500 500 EQ 1.5 1 0.1 490 700 2 0.150505050505051 455.284154678094 674.747474747475 3 0.201010101010101 421.843689419447 649.494949494949 4 0.251515151515152 389.678604224059 624.242424242424 5 0.302020202020202 358.788899091929 598.989898989899 6 0.352525252525253 329.174574023059 573.737373737374 7 0.403030303030303 300.835629017447 548.484848484848 8 0.453535353535354 273.772064075094 523.232323232323 9 0.504040404040404 247.983879196 497.979797979798 10 0.554545454545455 223.471074380165 472.727272727273 11 0.605050505050505 200.233649627589 447.474747474747 12 0.655555555555556 178.271604938272 422.222222222222 13 0.706060606060606 157.584940312213 396.969696969697 14 0.756565656565657 138.173655749413 371.717171717172 15 0.807070707070707 120.037751249872 346.464646464646 16 0.857575757575758 103.17722681359 321.212121212121 17 0.908080808080808 87.5920824405673 295.959595959596 18 0.958585858585859 73.282318130803 270.707070707071 19 1.00909090909091 60.2479338842975 245.454545454545 20 1.05959595959596 48.4889297010509 220.20202020202 21 1.11010101010101 38.0053055810631 194.949494949495 22 1.16060606060606 28.7970615243342 169.69696969697 23 1.21111111111111 20.8641975308642 144.444444444444 24 1.26161616161616 14.206713600653 119.191919191919 25 1.31212121212121 8.82460973370063 93.9393939393939 26 1.36262626262626 4.71788593000714 68.6868686868687 27 1.41313131313131 1.88654218957249 43.4343434343434 28 1.46363636363636 0.330578512396694 18.1818181818182 29 1.51414141414141 0.0499948984797476 -7.07070707070712 30 1.56464646464646 1.04479134782165 -32.3232323232323 31 1.61515151515152 3.31496786042241 -57.5757575757576 32 1.66565656565657 6.86052443628201 -82.8282828282828 33 1.71616161616162 11.6814610754005 -108.080808080808 34 1.76666666666667 17.7777777777778 -133.333333333333 35 1.81717171717172 25.1494745434139 -158.585858585859 36 1.86767676767677 33.796551372309 -183.838383838384 37 1.91818181818182 43.7190082644628 -209.090909090909 38 1.96868686868687 54.9168452198756 -234.343434343434 39 2.01919191919192 67.3900622385471 -259.59595959596 40 2.06969696969697 81.1386593204775 -284.848484848485 41 2.12020202020202 96.1626364656668 -310.10101010101 42 2.17070707070707 112.461993674115 -335.353535353535 43 2.22121212121212 130.036730945822 -360.606060606061 44 2.27171717171717 148.886848280788 -385.858585858586 45 2.32222222222222 169.012345679012 -411.111111111111 46 2.37272727272727 190.413223140496 -436.363636363636 47 2.42323232323232 213.089480665238 -461.616161616162 48 2.47373737373737 237.041118253239 -486.868686868687 49 2.52424242424242 262.2681359045 -512.121212121212 50 2.57474747474748 288.770533619019 -537.373737373738 51 2.62525252525253 316.548311396796 -562.626262626263 52 2.67575757575758 345.601469237833 -587.878787878788 53 2.72626262626263 375.930007142128 -613.131313131313 54 2.77676767676768 407.533925109683 -638.383838383838 55 2.82727272727273 440.413223140496 -663.636363636364 56 2.87777777777778 474.567901234568 -688.888888888889 57 2.92828282828283 509.997959391899 -714.141414141414 58 2.97878787878788 546.703397612489 -739.393939393939 59 3.02929292929293 584.684215896337 -764.646464646465 60 3.07979797979798 623.940414243444 -789.89898989899 61 3.13030303030303 664.471992653811 -815.151515151515 62 3.18080808080808 706.278951127436 -840.404040404041 63 3.23131313131313 749.36128966432 -865.656565656566 64 3.28181818181818 793.719008264463 -890.909090909091 65 3.33232323232323 839.352106927864 -916.161616161616 66 3.38282828282828 886.260585654525 -941.414141414141 67 3.43333333333333 934.444444444445 -966.666666666667 68 3.48383838383838 983.903683297623 -991.919191919192 69 3.53434343434343 1034.63830221406 -1017.17171717172 70 3.58484848484848 1086.64830119376 -1042.42424242424 71 3.63535353535354 1139.93368023671 -1067.67676767677 72 3.68585858585859 1194.49443934292 -1092.92929292929 73 3.73636363636364 1250.3305785124 -1118.18181818182 74 3.78686868686869 1307.44209774513 -1143.43434343434 75 3.83737373737374 1365.82899704112 -1168.68686868687 76 3.88787878787879 1425.49127640037 -1193.93939393939 77 3.93838383838384 1486.42893582288 -1219.19191919192 78 3.98888888888889 1548.64197530864 -1244.44444444444 79 4.03939393939394 1612.13039485767 -1269.69696969697 80 4.08989898989899 1676.89419446995 -1294.94949494949 81 4.14040404040404 1742.9333741455 -1320.20202020202 82 4.19090909090909 1810.2479338843 -1345.45454545455 83 4.24141414141414 1878.83787368636 -1370.70707070707 84 4.29191919191919 1948.70319355168 -1395.9595959596 85 4.34242424242424 2019.84389348026 -1421.21212121212 86 4.39292929292929 2092.25997347209 -1446.46464646465 87 4.44343434343434 2165.95143352719 -1471.71717171717 88 4.49393939393939 2240.91827364555 -1496.9696969697 89 4.54444444444444 2317.16049382716 -1522.22222222222 90 4.59494949494949 2394.67809407203 -1547.47474747475 91 4.64545454545454 2473.47107438016 -1572.72727272727 92 4.6959595959596 2553.53943475156 -1597.9797979798 93 4.74646464646465 2634.8831751862 -1623.23232323232 94 4.7969696969697 2717.50229568411 -1648.48484848485 95 4.84747474747475 2801.39679624528 -1673.73737373737 96 4.8979797979798 2886.56667686971 -1698.9898989899 97 4.94848484848485 2973.01193755739 -1724.24242424242 98 4.9989898989899 3060.73257830833 -1749.49494949495 99 5.04949494949495 3149.72859912254 -1774.74747474747 100 5.1 3240 -1800 # Bond potential harmonic for bond type 2: i,r,energy,force harmonic_2 N 100 FP 600 600 EQ 1.1 1 0.1 300 600 2 0.150505050505051 270.462197734925 569.69696969697 3 0.201010101010101 242.454851545761 539.393939393939 4 0.251515151515152 215.977961432507 509.090909090909 5 0.302020202020202 191.031527395164 478.787878787879 6 0.352525252525253 167.615549433731 448.484848484848 7 0.403030303030303 145.730027548209 418.181818181818 8 0.453535353535354 125.374961738598 387.878787878788 9 0.504040404040404 106.550352004897 357.575757575758 10 0.554545454545455 89.2561983471075 327.272727272727 11 0.605050505050505 73.4925007652281 296.969696969697 12 0.655555555555556 59.2592592592593 266.666666666667 13 0.706060606060606 46.5564738292011 236.363636363636 14 0.756565656565657 35.3841444750536 206.060606060606 15 0.807070707070707 25.7422711968167 175.757575757576 16 0.857575757575758 17.6308539944904 145.454545454546 17 0.908080808080808 11.0498928680747 115.151515151515 18 0.958585858585859 5.99938781756965 84.8484848484849 19 1.00909090909091 2.47933884297521 54.5454545454546 20 1.05959595959596 0.4897459442914 24.2424242424243 21 1.11010101010101 0.0306091215182128 -6.0606060606061 22 1.16060606060606 1.10192837465565 -36.3636363636363 23 1.21111111111111 3.70370370370371 -66.6666666666667 24 1.26161616161616 7.83593510866237 -96.9696969696969 25 1.31212121212121 13.4986225895317 -127.272727272727 26 1.36262626262626 20.6917661463116 -157.575757575758 27 1.41313131313131 29.4153657790021 -187.878787878788 28 1.46363636363636 39.6694214876033 -218.181818181818 29 1.51414141414141 51.4539332721151 -248.484848484848 30 1.56464646464646 64.7689011325375 -278.787878787879 31 1.61515151515152 79.6143250688705 -309.090909090909 32 1.66565656565657 95.9902050811141 -339.393939393939 33 1.71616161616162 113.896541169268 -369.69696969697 34 1.76666666666667 133.333333333333 -400 35 1.81717171717172 154.300581573309 -430.30303030303 36 1.86767676767677 176.798285889195 -460.606060606061 37 1.91818181818182 200.826446280992 -490.909090909091 38 1.96868686868687 226.385062748699 -521.212121212121 39 2.01919191919192 253.474135292317 -551.515151515152 40 2.06969696969697 282.093663911846 -581.818181818182 41 2.12020202020202 312.243648607285 -612.121212121212 42 2.17070707070707 343.924089378635 -642.424242424242 43 2.22121212121212 377.134986225895 -672.727272727273 44 2.27171717171717 411.876339149066 -703.030303030303 45 2.32222222222222 448.148148148148 -733.333333333333 46 2.37272727272727 485.95041322314 -763.636363636363 47 2.42323232323232 525.283134374043 -793.939393939394 48 2.47373737373737 566.146311600857 -824.242424242424 49 2.52424242424242 608.539944903581 -854.545454545455 50 2.57474747474748 652.464034282216 -884.848484848485 51 2.62525252525253 697.918579736761 -915.151515151515 52 2.67575757575758 744.903581267218 -945.454545454545 53 2.72626262626263 793.419038873584 -975.757575757576 54 2.77676767676768 843.464952555862 -1006.06060606061 55 2.82727272727273 895.041322314049 -1036.36363636364 56 2.87777777777778 948.148148148148 -1066.66666666667 57 2.92828282828283 1002.78543005816 -1096.9696969697 58 2.97878787878788 1058.95316804408 -1127.27272727273 59 3.02929292929293 1116.65136210591 -1157.57575757576 60 3.07979797979798 1175.88001224365 -1187.87878787879 61 3.13030303030303 1236.6391184573 -1218.18181818182 62 3.18080808080808 1298.92868074686 -1248.48484848485 63 3.23131313131313 1362.74869911234 -1278.78787878788 64 3.28181818181818 1428.09917355372 -1309.09090909091 65 3.33232323232323 1494.98010407101 -1339.39393939394 66 3.38282828282828 1563.39149066422 -1369.69696969697 67 3.43333333333333 1633.33333333333 -1400 68 3.48383838383838 1704.80563207836 -1430.30303030303 69 3.53434343434343 1777.8083868993 -1460.60606060606 70 3.58484848484848 1852.34159779614 -1490.90909090909 71 3.63535353535354 1928.4052647689 -1521.21212121212 72 3.68585858585859 2005.99938781757 -1551.51515151515 73 3.73636363636364 2085.12396694215 -1581.81818181818 74 3.78686868686869 2165.77900214264 -1612.12121212121 75 3.83737373737374 2247.96449341904 -1642.42424242424 76 3.88787878787879 2331.68044077135 -1672.72727272727 77 3.93838383838384 2416.92684419957 -1703.0303030303 78 3.98888888888889 2503.7037037037 -1733.33333333333 79 4.03939393939394 2592.01101928375 -1763.63636363636 80 4.08989898989899 2681.8487909397 -1793.93939393939 81 4.14040404040404 2773.21701867156 -1824.24242424242 82 4.19090909090909 2866.11570247934 -1854.54545454545 83 4.24141414141414 2960.54484236302 -1884.84848484848 84 4.29191919191919 3056.50443832262 -1915.15151515152 85 4.34242424242424 3153.99449035813 -1945.45454545455 86 4.39292929292929 3253.01499846954 -1975.75757575758 87 4.44343434343434 3353.56596265687 -2006.06060606061 88 4.49393939393939 3455.64738292011 -2036.36363636364 89 4.54444444444444 3559.25925925926 -2066.66666666667 90 4.59494949494949 3664.40159167432 -2096.9696969697 91 4.64545454545454 3771.07438016529 -2127.27272727273 92 4.6959595959596 3879.27762473217 -2157.57575757576 93 4.74646464646465 3989.01132537496 -2187.87878787879 94 4.7969696969697 4100.27548209366 -2218.18181818182 95 4.84747474747475 4213.07009488827 -2248.48484848485 96 4.8979797979798 4327.3951637588 -2278.78787878788 97 4.94848484848485 4443.25068870523 -2309.09090909091 98 4.9989898989899 4560.63666972758 -2339.39393939394 99 5.04949494949495 4679.55310682583 -2369.69696969697 100 5.1 4800 -2400 # Bond potential harmonic for bond type 3: i,r,energy,force harmonic_3 N 100 EQ 1.3 1 0.1 504 840 2 0.150505050505051 462.468523620039 804.646464646465 3 0.201010101010101 422.72257932864 769.292929292929 4 0.251515151515152 384.762167125804 733.939393939394 5 0.302020202020202 348.587287011529 698.585858585859 6 0.352525252525253 314.197938985818 663.232323232323 7 0.403030303030303 281.594123048669 627.878787878788 8 0.453535353535354 250.775839200082 592.525252525253 9 0.504040404040404 221.743087440057 557.171717171717 10 0.554545454545455 194.495867768595 521.818181818182 11 0.605050505050505 169.034180185695 486.464646464646 12 0.655555555555556 145.358024691358 451.111111111111 13 0.706060606060606 123.467401285583 415.757575757576 14 0.756565656565657 103.362309968371 380.40404040404 15 0.807070707070707 85.0427507397205 345.050505050505 16 0.857575757575758 68.5087235996327 309.69696969697 17 0.908080808080808 53.7602285481074 274.343434343434 18 0.958585858585859 40.7972655851444 238.989898989899 19 1.00909090909091 29.6198347107438 203.636363636364 20 1.05959595959596 20.2279359249056 168.282828282828 21 1.11010101010101 12.6215692276298 132.929292929293 22 1.16060606060606 6.80073461891644 97.5757575757576 23 1.21111111111111 2.76543209876543 62.2222222222222 24 1.26161616161616 0.515661667176819 26.8686868686869 25 1.31212121212121 0.0514233241505975 -8.48484848484854 26 1.36262626262626 1.37271706968676 -43.8383838383838 27 1.41313131313131 4.47954290378533 -79.1919191919192 28 1.46363636363636 9.37190082644628 -114.545454545455 29 1.51414141414141 16.0497908376696 -149.89898989899 30 1.56464646464646 24.5132129374554 -185.252525252525 31 1.61515151515152 34.7621671258035 -220.606060606061 32 1.66565656565657 46.796653402714 -255.959595959596 33 1.71616161616162 60.6166717681869 -291.313131313131 34 1.76666666666667 76.2222222222223 -326.666666666667 35 1.81717171717172 93.6133047648199 -362.020202020202 36 1.86767676767677 112.78991939598 -397.373737373737 37 1.91818181818182 133.752066115702 -432.727272727273 38 1.96868686868687 156.499744923987 -468.080808080808 39 2.01919191919192 181.032955820835 -503.434343434343 40 2.06969696969697 207.351698806244 -538.787878787879 41 2.12020202020202 235.455973880216 -574.141414141414 42 2.17070707070707 265.345781042751 -609.494949494949 43 2.22121212121212 297.021120293848 -644.848484848485 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 88 4.49393939393939 5493.42561983471 -3144.54545454545 89 4.54444444444444 5653.38888888889 -3190 90 4.59494949494949 5815.64784205693 -3235.45454545455 91 4.64545454545454 5980.20247933884 -3280.90909090909 92 4.6959595959596 6147.05280073462 -3326.36363636364 93 4.74646464646465 6316.19880624426 -3371.81818181818 94 4.7969696969697 6487.64049586777 -3417.27272727273 95 4.84747474747475 6661.37786960514 -3462.72727272727 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