# mdrun is part of G R O M A C S: # # Groningen Machine for Chemical Simulation # @ title "dH/d\xl\f{} and \xD\f{}H" @ xaxis label "Time (ps)" @ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" @TYPE xy @ view 0.15, 0.15, 0.75, 0.85 @ legend on @ legend box on @ legend loctype view @ legend 0.78, 0.8 @ legend length 2 @ s0 legend "Energy (kJ/mol)" @ s1 legend "dH/d\xl\f{} coul-lambda = 1.0" @ s2 legend "dH/d\xl\f{} vdw-lambda = 0.8" @ s3 legend "\xD\f{}H \xl\f{} to (0, 0)" @ s4 legend "\xD\f{}H \xl\f{} to (0.1, 0)" @ s5 legend "\xD\f{}H \xl\f{} to (0.2, 0)" @ s6 legend "\xD\f{}H \xl\f{} to (0.3, 0)" @ s7 legend "\xD\f{}H \xl\f{} to (0.4, 0)" @ s8 legend "\xD\f{}H \xl\f{} to (0.5, 0)" @ s9 legend "\xD\f{}H \xl\f{} to (0.6, 0)" @ s10 legend "\xD\f{}H \xl\f{} to (0.7, 0)" @ s11 legend "\xD\f{}H \xl\f{} to (0.8, 0)" @ s12 legend "\xD\f{}H \xl\f{} to (0.9, 0)" @ s13 legend "\xD\f{}H \xl\f{} to (1, 0)" @ s14 legend "\xD\f{}H \xl\f{} to (1, 0.1)" @ s15 legend "\xD\f{}H \xl\f{} to (1, 0.2)" @ s16 legend "\xD\f{}H \xl\f{} to (1, 0.3)" @ s17 legend "\xD\f{}H \xl\f{} to (1, 0.35)" @ s18 legend "\xD\f{}H \xl\f{} to (1, 0.4)" @ s19 legend "\xD\f{}H \xl\f{} to (1, 0.45)" @ s20 legend "\xD\f{}H \xl\f{} to (1, 0.5)" @ s21 legend "\xD\f{}H \xl\f{} to (1, 0.55)" @ s22 legend "\xD\f{}H \xl\f{} to (1, 0.58)" @ s23 legend "\xD\f{}H \xl\f{} to (1, 0.6)" @ s24 legend "\xD\f{}H \xl\f{} to (1, 0.62)" @ s25 legend "\xD\f{}H \xl\f{} to (1, 0.64)" @ s26 legend "\xD\f{}H \xl\f{} to (1, 0.66)" @ s27 legend "\xD\f{}H \xl\f{} to (1, 0.68)" @ s28 legend "\xD\f{}H \xl\f{} to (1, 0.7)" @ s29 legend "\xD\f{}H \xl\f{} to (1, 0.72)" @ s30 legend "\xD\f{}H \xl\f{} to (1, 0.74)" @ s31 legend "\xD\f{}H \xl\f{} to (1, 0.76)" @ s32 legend "\xD\f{}H \xl\f{} to (1, 0.78)" @ s33 legend "\xD\f{}H \xl\f{} to (1, 0.8)" @ s34 legend "\xD\f{}H \xl\f{} to (1, 0.82)" @ s35 legend "\xD\f{}H \xl\f{} to (1, 0.84)" @ s36 legend "\xD\f{}H \xl\f{} to (1, 0.86)" @ s37 legend "\xD\f{}H \xl\f{} to (1, 0.88)" @ s38 legend "\xD\f{}H \xl\f{} to (1, 0.92)" @ s39 legend "\xD\f{}H \xl\f{} to (1, 0.96)" @ s40 legend "\xD\f{}H \xl\f{} to (1, 1)" 0.0000 -28879.795459 79.8439 78.1705 -95.5753 -87.5909 -79.6065 -71.6221 -63.6377 -55.6533 -47.6690 -39.6846 -31.7002 -23.7158 -15.7314 -26.9516 -30.4859 -29.6702 -28.1948 -26.1971 -23.7780 -21.0160 -17.9734 -16.0342 -14.6998 -13.3350 -11.9420 -10.5229 -9.0795 -7.6136 -6.1269 -4.6208 -3.0968 -1.5561 0.0000 1.5704 3.1540 4.7498 6.3569 9.6017 12.8821 16.1926 0.4000 -28890.918411 45.0409 41.9513 650661.6913 650666.1954 650670.6995 650675.2035 650679.7076 650684.2117 650688.7158 650693.2199 650697.7240 650702.2281 650706.7322 844.5638 230.2075 83.4675 50.4299 29.3298 15.6657 6.8954 1.4865 -0.5659 -1.5345 -2.2264 -2.6726 -2.8999 -2.9318 -2.7884 -2.4878 -2.0455 -1.4755 -0.7901 0.0000 0.8849 1.8561 2.9056 4.0266 6.4585 9.1084 11.9408 0.8000 -28904.116779 56.0189 27.9376 8432092.4734 8432098.0753 8432103.6772 8432109.2791 8432114.8810 8432120.4829 8432126.0847 8432131.6866 8432137.2885 8432142.8904 8432148.4923 1002.6100 295.4606 117.0186 75.0762 47.5125 29.0437 16.6391 8.4451 5.0357 3.2703 1.8576 0.7588 -0.0595 -0.6268 -0.9687 -1.1077 -1.0637 -0.8542 -0.4951 0.0000 0.6185 1.3494 2.1827 3.1094 5.2116 7.6001 10.2291 1.2000 -28913.346358 12.7067 8.0832 3623.2143 3624.4850 3625.7556 3627.0263 3628.2970 3629.5677 3630.8383 3632.1090 3633.3797 3634.6504 3635.9210 851.6359 339.1772 154.3366 105.0618 70.8893 46.8700 29.9357 18.0943 12.8566 10.0034 7.5981 5.5941 3.9510 2.6327 1.6077 0.8478 0.3282 0.0265 -0.0769 0.0000 0.2414 0.6328 1.1614 1.8154 3.4585 5.4888 7.8455 1.6000 -28921.448512 -378.1260 -58.0293 15459220.7816 15459182.9691 15459145.1565 15459107.3439 15459069.5313 15459031.7187 15458993.9061 15458956.0935 15458918.2810 15458880.4684 15458842.6558 3322.5527 930.4289 384.4510 259.6602 177.3577 121.1010 81.7516 53.8735 41.1785 34.0558 27.8575 22.4769 17.8219 13.8130 10.3810 7.4654 5.0134 2.9784 1.3194 0.0000 -1.0119 -1.7451 -2.2251 -2.4749 -2.3636 -1.5520 -0.1546 2.0000 -28928.377167 84.9321 -46.3365 20386506.6124 20386515.1056 20386523.5988 20386532.0920 20386540.5852 20386549.0784 20386557.5716 20386566.0648 20386574.5581 20386583.0513 20386591.5445 2187.0854 709.5401 314.7334 217.1322 150.5544 103.8450 70.5210 46.5696 35.5731 29.3829 23.9873 19.3002 15.2469 11.7619 8.7877 6.2738 4.1755 2.4533 1.0719 0.0000 -0.7904 -1.3244 -1.6246 -1.7112 -1.3151 -0.2624 1.3430 2.4000 -28930.038922 46.9754 -120.9520 803204699.2280 803204703.9250 803204708.6230 803204713.3210 803204718.0180 803204722.7160 803204727.4130 803204732.1110 803204736.8080 803204741.5060 803204746.2030 5311.6214 1520.5679 625.4271 422.1402 288.9080 198.3109 135.1149 90.2971 69.7958 58.2346 48.1171 39.2701 31.5453 24.8144 18.9667 13.9059 9.5480 5.8195 2.6558 0.0000 -2.1981 -3.9829 -5.3941 -6.4669 -7.7194 -7.9546 -7.3453 2.8000 -28938.443213 -20.5349 -82.1505 526190.7417 526188.6882 526186.6347 526184.5812 526182.5277 526180.4743 526178.4208 526176.3673 526174.3138 526172.2603 526170.2068 3083.5062 971.0495 427.5367 295.4031 205.7579 143.0103 98.2031 65.8491 50.8894 42.4144 34.9796 28.4701 22.7863 17.8411 13.5584 9.8715 6.7214 4.0560 1.8292 0.0000 -1.4683 -2.6084 -3.4496 -4.0183 -4.4304 -4.0080 -2.8848 3.2000 -28949.114073 -24.5815 -32.8903 986322.8685 986320.4104 986317.9522 986315.4941 986313.0359 986310.5778 986308.1196 986305.6615 986303.2033 986300.7452 986298.2870 2390.0844 708.1421 299.5621 203.0935 138.6315 94.1905 62.9793 40.8852 30.8723 25.2847 20.4509 16.2868 12.7194 9.6852 7.1288 5.0016 3.2607 1.8685 0.7915 0.0000 -0.5324 -0.8295 -0.9122 -0.7996 -0.0553 1.2861 3.1284 3.6000 -28956.745154 18.4608 -64.3132 10755.2747 10757.1207 10758.9668 10760.8129 10762.6590 10764.5051 10766.3511 10768.1972 10770.0433 10771.8894 10773.7354 1788.0096 713.9147 339.7084 239.4224 168.9652 118.4116 81.6717 54.8212 42.3264 35.2309 29.0001 23.5438 18.7832 14.6487 11.0790 8.0197 5.4229 3.2455 1.4492 0.0000 -1.1330 -1.9773 -2.5577 -2.8968 -2.9299 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2791.7627 783.7340 322.8639 217.0829 147.2757 99.6228 66.4136 43.0434 32.4904 26.6112 21.5303 17.1564 13.4105 10.2244 7.5386 5.3011 3.4664 1.9942 0.8492 0.0000 -0.5813 -0.9197 -1.0371 -0.9536 -0.2532 1.0592 2.8838 5.2000 -28939.799400 3.2554 -64.1016 186915.7504 186916.0760 186916.4015 186916.7271 186917.0526 186917.3782 186917.7037 186918.0292 186918.3548 186918.6803 186919.0059 2996.3429 941.6374 401.3397 272.8447 187.1189 128.1240 86.6957 57.2735 43.8546 36.3185 29.7546 24.0505 19.1092 14.8465 11.1893 8.0735 5.4432 3.2490 1.4474 0.0000 -1.1274 -1.9651 -2.5401 -2.8768 -2.9192 -2.2405 -0.9612 5.6000 -28939.764539 -117.3370 -74.7302 4166740.1984 4166728.4647 4166716.7310 4166704.9973 4166693.2637 4166681.5300 4166669.7963 4166658.0626 4166646.3289 4166634.5952 4166622.8616 4556.6790 1180.5852 469.8694 313.6972 212.5203 144.3565 97.2198 64.1029 49.0896 40.6788 33.3621 27.0076 21.5024 16.7492 12.6639 9.1734 6.2141 3.7304 1.6734 0.0000 -1.3277 -2.3434 -3.0770 -3.5551 -3.8372 -3.3515 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2556780643.6900 3326.1217 953.9929 396.0128 267.5251 182.6476 124.6028 84.0138 55.2811 42.2099 34.8820 28.5095 22.9820 18.2043 14.0940 10.5793 7.5977 5.0944 3.0212 1.3356 0.0000 -1.0189 -1.7509 -2.2224 -2.4571 -2.2987 -1.4213 0.0570 7.2000 -28976.701983 -197.7740 -120.2290 1723189433140.0000 1723189433120.0000 1723189433100.0000 1723189433080.0000 1723189433060.0000 1723189433040.0000 1723189433020.0000 1723189433000.0000 1723189432980.0000 1723189432960.0000 1723189432940.0000 5454.4916 1477.5033 603.4114 407.3769 279.1367 191.9414 131.0595 87.8099 67.9899 56.7979 46.9917 38.4055 30.8971 24.3437 18.6394 13.6918 9.4203 5.7546 2.6327 0.0000 -2.1916 -3.9849 -5.4178 -6.5242 -7.8749 -8.2430 -7.7946 7.6000 -28985.368844 -17.1688 -59.0729 84083012.6062 84083010.8894 84083009.1725 84083007.4556 84083005.7387 84083004.0218 84083002.3050 84083000.5881 84082998.8712 84082997.1543 84082995.4374 2797.7653 844.7330 359.9826 245.5325 169.0471 116.2175 78.9447 52.3390 40.1538 33.2933 27.3064 22.0940 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