# 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 = 0.96" @ 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 -29040.128399 79.8439 82.4073 -108.4574 -100.4731 -92.4887 -84.5043 -76.5199 -68.5355 -60.5511 -52.5667 -44.5823 -36.5979 -28.6135 -39.8338 -43.3680 -42.5523 -41.0769 -39.0792 -36.6601 -33.8981 -30.8555 -28.9163 -27.5820 -26.2172 -24.8242 -23.4050 -21.9616 -20.4958 -19.0090 -17.5029 -15.9789 -14.4382 -12.8821 -11.3118 -9.7282 -8.1324 -6.5252 -3.2804 0.0000 3.3105 0.4000 -29043.513804 39.7964 62.9273 10771.3824 10775.3620 10779.3417 10783.3213 10787.3010 10791.2806 10795.2602 10799.2399 10803.2195 10807.1992 10811.1788 706.1669 232.0075 92.4052 57.4651 33.8955 17.7877 6.8125 -0.5029 -3.5554 -5.1339 -6.3923 -7.3639 -8.0775 -8.5588 -8.8303 -8.9118 -8.8212 -8.5741 -8.1848 -7.6658 -7.0285 -6.2831 -5.4388 -4.5040 -2.3921 0.0000 2.6289 0.8000 -29048.474152 61.6824 43.7566 131208.9523 131215.1206 131221.2888 131227.4570 131233.6253 131239.7935 131245.9617 131252.1300 131258.2982 131264.4665 131270.6347 1667.8375 553.3300 238.8936 161.4291 109.0624 72.7616 47.2479 29.2511 21.1462 16.6500 12.7838 9.4782 6.6728 4.3150 2.3586 0.7632 -0.5069 -1.4835 -2.1944 -2.6647 -2.9165 -2.9697 -2.8421 -2.5497 -1.5267 0.0000 1.9493 1.2000 -29060.386847 203.2100 1.3854 319381.5041 319401.8251 319422.1461 319442.4671 319462.7881 319483.1092 319503.4302 319523.7512 319544.0722 319564.3932 319584.7142 5302.1661 1470.4907 599.6583 405.2971 278.8525 193.3742 134.0261 92.0882 72.9465 62.1628 52.7311 44.4867 37.2890 31.0167 25.5651 20.8433 16.7724 13.2832 10.3152 7.8151 5.7359 4.0361 2.6788 1.6314 0.3521 0.0000 0.4153 1.6000 -29077.490044 -23.4754 -19.2324 558040263.5730 558040261.2250 558040258.8780 558040256.5300 558040254.1830 558040251.8350 558040249.4870 558040247.1400 558040244.7920 558040242.4450 558040240.0970 7982.0830 2116.1100 855.3232 578.7046 399.6913 278.9989 195.2310 135.9197 108.7542 93.4016 79.9311 68.1116 57.7453 48.6626 40.7171 33.7818 27.7466 22.5153 18.0036 14.1377 10.8522 8.0897 5.7991 3.9351 1.3298 0.0000 -0.2745 2.0000 -29076.934308 229.9410 -24.2396 295388019.1680 295388042.1620 295388065.1560 295388088.1500 295388111.1440 295388134.1380 295388157.1320 295388180.1260 295388203.1210 295388226.1150 295388249.1090 7262.7417 2054.1129 859.2508 588.0994 409.9837 288.4362 203.2323 142.3983 114.3675 98.4716 84.4879 72.1868 61.3709 51.8702 43.5377 36.2453 29.8817 24.3490 19.5618 15.4444 11.9303 8.9605 6.4824 4.4495 1.5572 0.0000 -0.4503 2.4000 -29070.230070 84.7312 -22.9554 383022637.9310 383022646.4040 383022654.8770 383022663.3510 383022671.8240 383022680.2970 383022688.7700 383022697.2430 383022705.7160 383022714.1890 383022722.6620 6887.0372 1957.1525 822.4239 564.1643 394.1413 277.8405 196.1157 137.6251 110.6230 95.2930 81.7957 69.9127 59.4562 50.2644 42.1972 35.1326 28.9642 23.5987 18.9543 14.9586 11.5480 8.6658 6.2617 4.2909 1.4932 0.0000 -0.4092 2.8000 -29049.599985 -120.9330 -24.1340 2739462397.4500 2739462385.3600 2739462373.2700 2739462361.1700 2739462349.0800 2739462336.9900 2739462324.8900 2739462312.8000 2739462300.7100 2739462288.6100 2739462276.5200 6289.3413 1875.0224 807.4369 558.1984 392.3046 277.8463 196.8656 138.5903 111.5877 96.2268 82.6825 70.7417 60.2210 50.9615 42.8253 35.6923 29.4572 24.0277 19.3225 15.2699 11.8062 8.8750 6.4261 4.4146 1.5475 0.0000 -0.4496 3.2000 -29024.579644 -79.0977 -5.4641 156750324.2260 156750316.3170 156750308.4070 156750300.4970 156750292.5870 156750284.6770 156750276.7680 156750268.8580 156750260.9480 156750253.0380 156750245.1290 5101.0099 1527.3121 659.4933 455.7666 319.7504 225.6760 159.0141 111.0284 88.8145 76.1940 65.0829 55.3068 46.7152 39.1780 32.5818 26.8276 21.8287 17.5088 13.8007 10.6448 7.9883 5.7844 3.9911 2.5709 0.7194 0.0000 0.2262 3.6000 -28990.775038 237.6230 -25.5417 155829708427.0000 155829708450.0000 155829708474.0000 155829708498.0000 155829708522.0000 155829708545.0000 155829708569.0000 155829708593.0000 155829708617.0000 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162419.7765 162426.2243 162432.6721 162439.1199 162445.5676 162452.0154 6092.5366 1861.4147 792.5097 544.2682 380.1041 267.6063 188.5386 131.9974 105.9268 91.1399 78.1318 66.6901 56.6323 47.8009 40.0593 33.2888 27.3858 22.2596 17.8305 14.0281 10.7904 8.0625 5.7953 3.9454 1.3461 0.0000 -0.3063 8.8000 -28876.814274 -168.4720 -27.4095 7803225.6034 7803208.7562 7803191.9090 7803175.0618 7803158.2145 7803141.3673 7803124.5201 7803107.6729 7803090.8257 7803073.9784 7803057.1312 7558.7789 2113.8026 880.2765 602.1501 419.8371 295.5717 208.5028 146.3296 117.6685 101.4075 87.0962 74.4999 63.4174 53.6753 45.1236 37.6319 31.0868 25.3887 20.4503 16.1950 12.5548 9.4697 6.8864 4.7572 1.6968 0.0000 -0.5655 9.2000 -28919.271682 997.0480 -21.2597 5077632761230.0000 5077632761330.0000 5077632761430.0000 5077632761530.0000 5077632761630.0000 5077632761730.0000 5077632761830.0000 5077632761930.0000 5077632762030.0000 5077632762130.0000 5077632762230.0000 7892.9670 2128.4121 872.7028 593.6319 411.8309 288.5595 202.5841 141.4546 113.3714 97.4730 83.5055 71.2347 60.4596 51.0074 42.7290 35.4948 29.1919 23.7219 18.9983 14.9451 11.4952 8.5894 6.1749 4.2050 1.4364 0.0000 -0.3326 9.6000 -28975.265108 48.7369 -14.0187 149709918.7070 149709923.5810 149709928.4550 149709933.3290 149709938.2020 149709943.0760 149709947.9500 149709952.8230 149709957.6970 149709962.5710 149709967.4440 7280.0929 1969.4223 803.5752 544.8572 376.6596 262.8907 183.7612 127.6720 101.9766 87.4576 74.7229 63.5548 53.7668 45.1987 37.7119 31.1866 25.5181 20.6154 16.3984 12.7969 9.7489 7.1996 5.1005 3.4084 1.0957 0.0000 -0.0885 10.0000 -29030.771556 47.6695 0.8395 338955661.5970 338955666.3640 338955671.1310 338955675.8980 338955680.6650 338955685.4320 338955690.1990 338955694.9660 338955699.7330 338955704.5000 338955709.2670 4991.9248 1444.5542 612.9832 420.8843 293.5263 205.9556 144.2250 100.0085 79.6231 68.0722 57.9253 49.0187 41.2113 34.3811 28.4222 23.2420 18.7597 14.9043 11.6131 8.8309 6.5086 4.6026 3.0742 1.8887 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