# 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 = 0.78" @ 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 -28803.846052 79.8439 77.4287 -94.0192 -86.0348 -78.0504 -70.0660 -62.0817 -54.0973 -46.1129 -38.1285 -30.1441 -22.1597 -14.1753 -25.3955 -28.9298 -28.1141 -26.6387 -24.6410 -22.2219 -19.4599 -16.4173 -14.4781 -13.1437 -11.7789 -10.3859 -8.9668 -7.5234 -6.0575 -4.5708 -3.0647 -1.5407 0.0000 1.5561 3.1265 4.7100 6.3059 7.9130 11.1578 14.4382 17.7487 0.4000 -28812.937117 112.2780 -0.2237 8121772.8893 8121784.1171 8121795.3448 8121806.5726 8121817.8003 8121829.0281 8121840.2559 8121851.4836 8121862.7114 8121873.9391 8121885.1669 1207.1374 374.3995 157.9074 105.4237 70.1763 45.9494 29.1417 17.5290 12.4324 9.6674 7.3434 5.4128 3.8341 2.5710 1.5918 0.8685 0.3763 0.0933 0.0000 0.0789 0.3145 0.6929 1.2015 1.8291 3.4012 5.3390 7.5845 0.8000 -28830.231962 59.4354 47.8166 570.3492 576.2928 582.2363 588.1799 594.1234 600.0669 606.0105 611.9540 617.8976 623.8411 629.7847 182.3982 71.9395 26.8172 14.4832 6.1470 0.6802 -2.6648 -4.4038 -4.8339 -4.9047 -4.8212 -4.5974 -4.2456 -3.7770 -3.2016 -2.5285 -1.7657 -0.9206 0.0000 0.9901 2.0442 3.1572 4.3244 5.5418 8.1115 10.8390 13.7011 1.2000 -28860.661825 26.1361 25.0046 779.5152 782.1288 784.7424 787.3560 789.9696 792.5832 795.1968 797.8105 800.4241 803.0377 805.6513 310.4246 141.5723 65.7838 43.8249 28.2175 17.1760 9.5006 4.3588 2.2353 1.1565 0.3174 -0.3043 -0.7283 -0.9725 -1.0528 -0.9834 -0.7773 -0.4460 0.0000 0.5512 1.1989 1.9354 2.7535 3.6467 5.6351 7.8591 10.2835 1.6000 -28892.553022 84.4645 -7.2668 15358529.8146 15358538.2610 15358546.7075 15358555.1539 15358563.6004 15358572.0468 15358580.4933 15358588.9397 15358597.3862 15358605.8326 15358614.2791 1814.4118 493.8335 197.5590 130.1139 85.9529 56.1608 35.7577 21.7625 15.6278 12.2925 9.4783 7.1256 5.1832 3.6062 2.3558 1.3981 0.7033 0.2450 0.0000 -0.0522 0.0702 0.3507 0.7750 1.3298 2.7859 4.6387 6.8227 2.0000 -28929.056314 -10.9139 -19.8136 13755.2337 13754.1423 13753.0509 13751.9595 13750.8681 13749.7767 13748.6853 13747.5939 13746.5026 13745.4112 13744.3198 1540.4872 513.2879 218.1665 146.4800 98.5062 65.5898 42.6989 26.7374 19.6263 15.7116 12.3690 9.5340 7.1507 5.1705 3.5510 2.2550 1.2499 0.5067 0.0000 -0.2929 -0.3922 -0.3158 -0.0798 0.3014 1.4489 3.0378 4.9957 2.4000 -28977.234997 194.2470 6.0413 33605807932.5000 33605807952.0000 33605807971.4000 33605807990.8000 33605808010.2000 33605808029.7000 33605808049.1000 33605808068.5000 33605808087.9000 33605808107.4000 33605808126.8000 1707.9304 453.7906 177.1013 114.9748 74.6500 47.7116 29.4859 17.1902 11.9033 9.0754 6.7287 4.8083 3.2666 2.0626 1.1605 0.5290 0.1408 -0.0285 0.0000 0.2073 0.5765 1.0927 1.7426 2.5141 4.3798 6.6160 9.1622 2.8000 -29033.375245 77.3265 -52.2098 3624760.0343 3624767.7670 3624775.4996 3624783.2323 3624790.9649 3624798.6976 3624806.4302 3624814.1629 3624821.8955 3624829.6282 3624837.3608 2416.2036 740.3026 311.2890 210.0206 142.7049 96.5640 64.3247 41.5852 31.2934 25.5489 20.5749 16.2827 12.5957 9.4476 6.7804 4.5437 2.6933 1.1902 0.0000 -0.9077 -1.5600 -1.9807 -2.1915 -2.2114 -1.7458 -0.7016 0.8254 3.2000 -29093.248058 197.2960 -27.5309 41157123788.0000 41157123807.8000 41157123827.5000 41157123847.2000 41157123867.0000 41157123886.7000 41157123906.4000 41157123926.1000 41157123945.9000 41157123965.6000 41157123985.3000 1648.8573 520.6530 227.4558 155.1668 106.0035 71.6978 47.4353 30.2273 22.4490 18.1259 14.4042 11.2195 8.5153 6.2425 4.3577 2.8230 1.6045 0.6724 0.0000 -0.4363 -0.6579 -0.6836 -0.5307 -0.2145 0.8534 2.4240 4.4181 3.6000 -29143.309631 -3.1755 -53.8522 549422.0955 549421.7779 549421.4604 549421.1428 549420.8253 549420.5077 549420.1902 549419.8726 549419.5551 549419.2375 549418.9200 2359.3462 716.7304 304.1969 206.3560 140.9614 95.8705 64.1758 41.6884 31.4621 25.7372 20.7683 16.4700 12.7683 9.5989 6.9059 4.6402 2.7586 1.2230 0.0000 -0.9404 -1.6247 -2.0765 -2.3170 -2.3652 -1.9509 -0.9506 0.5404 4.0000 -29187.345393 155.7620 -95.8847 647120305.9920 647120321.5680 647120337.1440 647120352.7200 647120368.2970 647120383.8730 647120399.4490 647120415.0250 647120430.6010 647120446.1780 647120461.7540 4442.4596 1178.7226 472.5420 315.9257 214.0745 145.2297 97.4768 63.8295 48.5403 39.9627 32.4926 25.9975 20.3642 15.4948 11.3048 7.7205 4.6779 2.1209 0.0000 -1.7281 -3.1020 -4.1556 -4.9192 -5.4199 -5.7265 -5.2398 -4.0929 4.4000 -29197.588339 -294.8240 -94.4154 9089685319290.0000 9089685319260.0000 9089685319240.0000 9089685319210.0000 9089685319180.0000 9089685319150.0000 9089685319120.0000 9089685319090.0000 9089685319060.0000 9089685319030.0000 9089685319000.0000 3632.7583 1042.8969 434.8375 294.4220 201.4870 137.7837 93.0950 61.3117 46.7739 38.5874 31.4375 25.2037 19.7820 15.0824 11.0268 7.5470 4.5832 2.0829 0.0000 -1.7065 -3.0728 -4.1311 -4.9102 -5.4356 -5.8152 -5.4270 -4.3986 4.8000 -29197.943697 18.5138 -57.7037 581153.5858 581155.4371 581157.2885 581159.1399 581160.9913 581162.8427 581164.6941 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