# mdrun is part of G R O M A C S: # # Groningen Machine for Chemical Simulation # @ title "dH/d\8l\4 and \8D\4H" @ xaxis label "Time (ps)" @ yaxis label "dH/d\8l\4 and \8D\4H (kJ/mol [\8l\4]\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\8l\4(coul-lambda)" @ s2 legend "dH/d\8l\4(vdw-lambda)" @ s3 legend "\8D\4H \8l\4 (0,0)" @ s4 legend "\8D\4H \8l\4 (0.2,0)" @ s5 legend "\8D\4H \8l\4 (0.5,0)" @ s6 legend "\8D\4H \8l\4 (1,0)" @ s7 legend "\8D\4H \8l\4 (1,0.3)" @ s8 legend "\8D\4H \8l\4 (1,0.5)" @ s9 legend "\8D\4H \8l\4 (1,0.65)" @ s10 legend "\8D\4H \8l\4 (1,0.75)" @ s11 legend "\8D\4H \8l\4 (1,0.85)" @ s12 legend "\8D\4H \8l\4 (1,0.9)" @ s13 legend "\8D\4H \8l\4 (1,1)" 0.0000 -28875.961731 79.8439 81.1269 -103.5498 -87.5810 -63.6279 -23.7059 -37.6447 -28.9905 -19.2101 -11.8354 -4.0241 0.0000 8.2181 1.0000 -28913.238178 -9.3829 24.7848 19502.9936 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36.6403 12.4580 1.9430 0.0000 0.5688 1972.0000 -29068.737932 14.5132 -11.2711 515766.0488 515768.9514 515773.3054 515780.5619 450.6994 104.5343 30.2015 9.7989 1.3223 0.0000 1.2991 1973.0000 -29039.831790 -122.2520 -43.9197 4330509.6043 4330485.1539 4330448.4782 4330387.3521 692.5396 159.9346 49.2442 17.8277 3.2416 0.0000 -1.0697 1974.0000 -29004.607047 -73.8165 -40.4063 18299033.3689 18299018.6056 18298996.4606 18298959.5523 634.8501 149.3000 46.1855 16.7023 3.0133 0.0000 -0.8742 1975.0000 -28959.279684 4.1839 -22.1073 157609231.8380 157609232.6750 157609233.9300 157609236.0220 560.9540 129.1713 38.1975 12.9573 2.0055 0.0000 0.6607 1976.0000 -28905.483479 -261.8480 -63.8689 3196616433.7000 3196616381.3300 3196616302.7700 3196616171.8500 809.9754 187.2863 59.0217 22.1673 4.3600 0.0000 -2.6961 1977.0000 -28859.445095 -257.2970 -72.6539 151196451.1110 151196399.6510 151196322.4620 151196193.8140 899.3130 205.6859 64.9079 24.5294 4.8937 0.0000 -3.2833 1978.0000 -28834.973095 15.4656 -73.4610 81061177.9496 81061181.0428 81061185.6825 81061193.4153 841.3957 198.4255 63.6863 24.3204 4.9098 0.0000 -3.4174 1979.0000 -28833.661231 -89.1688 -55.8592 5073843.4274 5073825.5937 5073798.8431 5073754.2587 737.1096 172.2359 54.1968 20.1905 3.8914 0.0000 -2.0963 1980.0000 -28875.797609 -145.1000 -32.1838 472920.5217 472891.5017 472847.9717 472775.4216 635.4411 141.8332 42.3003 14.8286 2.5350 0.0000 -0.2938 1981.0000 -28931.810048 613.1290 -71.4383 53914701956.3000 53914702078.9000 53914702262.9000 53914702569.4000 883.4907 203.8464 64.4542 24.3316 4.8335 0.0000 -3.1531 1982.0000 -28986.448035 -70.9601 -88.7963 305011086.2470 305011072.0550 305011050.7670 305011015.2870 867.9717 213.4688 70.2886 27.4730 5.7582 0.0000 -4.6847 1983.0000 -29031.146432 -78.8666 -64.6264 3387367.4901 3387351.7168 3387328.0568 3387288.6235 799.5697 189.9479 60.3330 22.6750 4.4391 0.0000 -2.6251 1984.0000 -29088.264166 -35.4367 -52.6140 22388051714.3000 22388051707.2000 22388051696.6000 22388051678.9000 730.9536 167.7692 52.3905 19.3968 3.6998 0.0000 -1.8679 1985.0000 -29117.991207 184.4350 -36.5657 60951995789.5000 60951995826.4000 60951995881.7000 60951995973.9000 592.5682 140.5233 43.4096 15.6100 2.7745 0.0000 -0.6347 1986.0000 -29111.915193 104.5170 -86.1972 125643283.8130 125643304.7160 125643336.0710 125643388.3290 960.5048 223.6937 71.8429 27.6257 5.6715 0.0000 -4.3126 1987.0000 -29084.117616 75.4931 -64.7848 157703257.9730 157703273.0720 157703295.7200 157703333.4660 854.8720 195.8447 61.4251 22.9455 4.4658 0.0000 -2.5951 1988.0000 -29030.281937 853.2360 -78.2601 2508297482.2700 2508297652.9200 2508297908.8900 2508298335.5000 908.3968 209.6662 66.8950 25.5615 5.1933 0.0000 -3.7769 1989.0000 -28983.715145 148.6630 -27.6614 1268735.0419 1268764.7745 1268809.3733 1268883.7048 563.8327 128.6844 38.5984 13.4657 2.2505 0.0000 -0.0074 1990.0000 -28945.157942 35.4781 -61.2195 832053168.1650 832053175.2600 832053185.9040 832053203.6430 693.6501 165.2475 53.1434 20.2984 4.0952 0.0000 -2.8348 1991.0000 -28893.322520 60.6918 -70.9236 1348907052.4600 1348907064.6000 1348907082.8100 1348907113.1500 790.4799 189.2384 60.9729 23.3350 4.7267 0.0000 -3.3441 1992.0000 -28837.273067 265.3620 -40.9678 1214021517.0200 1214021570.0900 1214021649.7000 1214021782.3800 648.2348 149.9801 46.2280 16.7296 3.0342 0.0000 -0.9601 1993.0000 -28833.447040 142.9410 -51.6784 7522103376.2400 7522103404.8300 7522103447.7100 7522103519.1800 665.1438 160.7835 51.0178 19.0003 3.6344 0.0000 -1.8154 1994.0000 -28922.132081 -153.7740 -46.2084 216091963.5830 216091932.8280 216091886.6960 216091809.8090 678.1634 155.2904 48.0181 17.5977 3.2993 0.0000 -1.4912 1995.0000 -28998.437874 103.0300 -64.1610 161473036.7010 161473057.3070 161473088.2160 161473139.7310 742.4853 178.1838 57.2481 21.7573 4.3388 0.0000 -2.8156 1996.0000 -29070.394267 232.8050 -79.0548 3791788814.3000 3791788860.8700 3791788930.7100 3791789047.1100 849.1425 202.3959 65.5562 25.2926 5.2013 0.0000 -3.9427 1997.0000 -29107.337575 -27.1643 -79.0306 905600.6556 905595.2227 905587.0734 905573.4913 878.6833 208.2063 67.0029 25.6984 5.2368 0.0000 -3.8283 1998.0000 -29111.257836 100.5130 -61.6932 80300478.2937 80300498.3963 80300528.5503 80300578.8070 827.6264 188.6539 59.0181 22.0004 4.2665 0.0000 -2.4269 1999.0000 -29064.298929 33.1131 -36.9634 810275.7268 810282.3494 810292.2834 810308.8399 579.0860 139.7577 43.4680 15.6854 2.7978 0.0000 -0.6564 2000.0000 -28953.763665 31.3489 -20.8152 398108364.5750 398108370.8440 398108380.2490 398108395.9230 551.4796 123.8710 36.2979 12.2618 1.8914 0.0000 0.6231 2001.0000 -28838.842631 -5.8413 -52.4596 31576596228.8000 31576596227.6000 31576596225.9000 31576596223.0000 741.3848 169.9460 52.8238 19.4872 3.7005 0.0000 -1.8341 2002.0000 -28748.444437 75.2175 -68.2598 40324130.8442 40324145.8877 40324168.4530 40324206.0618 860.5163 198.0504 62.4856 23.5188 4.6441 0.0000 -2.9289 2003.0000 -28719.759712 243.8810 -89.6564 270931633.5860 270931682.3620 270931755.5260 270931877.4670 973.5506 228.2996 73.6690 28.4422 5.8734 0.0000 -4.5615 2004.0000 -28777.321005 9.1844 -56.4158 2723550.4053 2723552.2421 2723554.9975 2723559.5896 691.9119 167.9656 53.5968 20.1144 3.9083 0.0000 -2.1739 2005.0000 -28907.127255 -344.5450 -66.2544 534023896366000.0000 534023896366000.0000 534023896366000.0000 534023896366000.0000 793.8455 184.4565 58.7018 22.2750 4.4576 0.0000 -2.9972 2006.0000 -29072.971676 99.1039 -44.2978 1733993.6556 1734013.4764 1734043.2076 1734092.7596 615.8947 146.6243 46.1076 16.9935 3.1821 0.0000 -1.3395 2007.0000 -29225.676747 -151.3040 -62.0630 49995413769.7000 49995413739.5000 49995413694.1000 49995413618.4000 736.5021 174.1236 55.6359 21.0940 4.1995 0.0000 -2.7224 2008.0000 -29324.140799 519.7220 -56.5037 1719581148150.0000 1719581148260.0000 1719581148410.0000 1719581148670.0000 783.8263 180.3316 56.2752 20.8257 3.9720 0.0000 -2.0133 2009.0000 -29336.390881 -1565.0800 -52.3340 9030680415900.0000 9030680415580.0000 9030680415110.0000 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0.0000 -3.1349 2016.0000 -28861.827143 78.6689 -53.7477 1826182619.4100 1826182635.1400 1826182658.7400 1826182698.0800 766.1492 174.7333 54.3318 20.0441 3.8003 0.0000 -1.8429 2017.0000 -28918.477044 91.0026 -19.5495 2793532221.2900 2793532239.4900 2793532266.7900 2793532312.2900 546.2204 122.4514 35.7451 12.0034 1.8218 0.0000 0.7294 2018.0000 -28991.577238 -139.1020 -65.5072 94901570.8961 94901543.0756 94901501.3449 94901431.7938 799.3712 186.9227 59.2851 22.3873 4.4408 0.0000 -2.8587 2019.0000 -29058.126160 -23.5135 -43.6965 259264232.9260 259264228.2240 259264221.1690 259264209.4130 650.5964 153.0123 47.6452 17.3867 3.1961 0.0000 -1.1424 2020.0000 -29075.242794 19.6312 -69.9317 65590254.4772 65590258.4034 65590264.2928 65590274.1084 858.9426 199.3929 63.2269 23.8837 4.7396 0.0000 -3.0535 2021.0000 -29068.418902 0.2749 -32.5883 1213104.8038 1213104.8588 1213104.9413 1213105.0787 589.9229 139.2808 42.4754 15.0222 2.5756 0.0000 -0.2403 2022.0000 -29061.958392 -171.4640 -37.9827 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2535583214410.0000 2535583214390.0000 2535583214340.0000 735.9196 176.6881 56.4109 21.2696 4.1803 0.0000 -2.5102 24058.0000 -28747.159839 273.0590 -86.4552 5385140282.1600 5385140336.7700 5385140418.6900 5385140555.2200 934.5691 221.8413 71.7436 27.6632 5.6875 0.0000 -4.3173 24059.0000 -28763.165336 124.4690 -66.7678 75162274.8188 75162299.7125 75162337.0531 75162399.2874 806.1965 185.3975 58.8731 22.3486 4.4821 0.0000 -3.0543 24060.0000 -28834.343199 55.9390 -11.5984 23413531.6770 23413542.8648 23413559.6465 23413587.6160 477.8255 105.7418 30.1853 9.7740 1.3289 0.0000 1.2258 24061.0000 -28929.841746 169.1870 -79.3486 35273677.6475 35273711.4849 35273762.2410 35273846.8344 887.7211 209.5606 67.3730 25.8269 5.2599 0.0000 -3.8383 24062.0000 -29034.438153 32.3779 -50.0237 2654374.2591 2654380.7347 2654390.4481 2654406.6370 642.6653 155.4066 49.2908 18.3569 3.5141 0.0000 -1.7731 24063.0000 -29110.904115 -20.2667 -72.2691 1557085.7206 1557081.6672 1557075.5872 1557065.4539 806.0956 191.5213 61.6194 23.6075 4.7992 0.0000 -3.4666 24064.0000 -29183.138206 -18.9543 -11.0947 3178072.1556 3178068.3648 3178062.6785 3178053.2013 404.5803 96.7135 28.3859 9.2983 1.2729 0.0000 1.2002 24065.0000 -29209.021416 263.3530 -55.5015 3207991921.3200 3207991973.9900 3207992053.0000 3207992184.6700 759.3371 174.1550 54.4703 20.2242 3.8806 0.0000 -2.0408 24066.0000 -29167.466173 264.9220 -40.9828 129064321553.0000 129064321605.0000 129064321685.0000 129064321817.0000 673.5767 154.9303 47.4288 17.0616 3.0639 0.0000 -0.8760 24067.0000 -29060.831072 341.6110 -40.3951 2275997557.7400 2275997626.0600 2275997728.5400 2275997899.3500 668.0849 154.5586 47.4526 17.0567 3.0448 0.0000 -0.7751 24068.0000 -28888.822711 51.2468 -57.0175 2352103.1806 2352113.4300 2352128.8040 2352154.4274 737.7772 173.8303 54.7900 20.4467 3.9563 0.0000 -2.1935 24069.0000 -28700.811205 7.1526 -48.9633 2262733.9233 2262735.3538 2262737.4996 2262741.0759 687.5781 160.2645 50.0607 18.4563 3.4822 0.0000 -1.6096 24070.0000 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6126036.2598 633.6421 146.5948 45.2679 16.4645 3.0254 0.0000 -1.1194 24089.0000 -29335.244445 735.5540 -51.6643 2015309619.6200 2015309766.7300 2015309987.3900 2015310355.1700 769.6093 170.3297 52.2154 19.1663 3.6361 0.0000 -1.8532 24090.0000 -29131.749213 -18.7572 14.8337 138054.7325 138050.9811 138045.3539 138035.9753 282.7425 59.5026 14.2194 3.0871 -0.2442 0.0000 3.0751 24091.0000 -28841.696925 -6.3360 22.1128 298356.2057 298354.9385 298353.0377 298349.8698 247.8242 50.2820 10.7507 1.5184 -0.6520 0.0000 3.6659 24092.0000 -28585.170532 154.9080 -21.1463 7754861279.6300 7754861310.6100 7754861357.0800 7754861434.5400 506.4611 112.5391 33.1050 11.3231 1.8142 0.0000 0.2855 24093.0000 -28398.570752 -17.5527 -27.2899 8855029.7543 8855026.2438 8855020.9780 8855012.2016 579.8945 131.0606 39.1156 13.5818 2.2475 0.0000 0.0779 24094.0000 -28402.325823 -193.4090 -48.7187 2233657386.4700 2233657347.7900 2233657289.7700 2233657193.0700 689.7901 161.6661 50.4501 18.5542 3.4824 0.0000 -1.5463 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2552867.1218 2552911.6665 2552985.9076 726.0370 171.3053 54.3585 20.4327 4.0028 0.0000 -2.3757 32328.0000 -28983.022404 -70.6796 -76.8296 208854532.9120 208854518.7760 208854497.5720 208854462.2330 863.2898 204.6056 65.7527 25.1657 5.1081 0.0000 -3.6674 32329.0000 -29190.673015 930.2920 -26.8115 3645671.7964 3645857.8549 3646136.9426 3646602.0888 531.1261 123.4681 37.2749 13.0378 2.1819 0.0000 0.0010 32330.0000 -29333.084141 33.3424 -52.8583 158538754.6520 158538761.3210 158538771.3230 158538787.9940 759.8034 173.5845 53.8525 19.8216 3.7462 0.0000 -1.7909 32331.0000 -29393.367273 -430.1100 -58.1373 53470672259500000.0000 53470672259500000.0000 53470672259500000.0000 53470672259500000.0000 708.8892 167.2374 53.2258 20.0838 3.9638 0.0000 -2.4563 32332.0000 -29363.699357 111.9810 -34.2832 17690427.8149 17690450.2112 17690483.8056 17690539.7964 628.8619 141.7107 42.8506 15.2010 2.6493 0.0000 -0.4580 32333.0000 -29282.431379 -91.0276 -81.2558 215101937.3700 215101919.1650 215101891.8570 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50.4032 18.4648 3.4258 0.0000 -1.3538 32340.0000 -28690.728431 109.2350 -43.9912 141869227.2480 141869249.0950 141869281.8660 141869336.4830 730.5794 165.4361 50.4350 18.1428 3.2706 0.0000 -1.0059 32341.0000 -28904.127733 -30.1039 -88.6609 6943877711.3200 6943877705.3000 6943877696.2700 6943877681.2100 903.0479 217.7794 71.2309 27.7212 5.7755 0.0000 -4.5972 32342.0000 -29142.330142 -47.7821 -21.1045 28016562.5598 28016553.0034 28016538.6687 28016514.7777 536.9046 122.6271 36.2034 12.2828 1.9057 0.0000 0.6000 32343.0000 -29364.545588 -44.4312 -72.7706 507852597.1550 507852588.2690 507852574.9400 507852552.7240 847.5873 201.7028 64.5645 24.5303 4.9045 0.0000 -3.2567 32344.0000 -29454.780329 310.8450 -53.6357 5525799.2280 5525861.3970 5525954.6504 5526110.0727 753.8875 173.4515 53.8926 19.8801 3.7784 0.0000 -1.8953 32345.0000 -29381.350369 -149.2770 -65.7489 2260026116930.0000 2260026116900.0000 2260026116850.0000 2260026116780.0000 845.5486 193.4557 60.8807 22.8575 4.4924 0.0000 -2.7590 32346.0000 -29173.104101 -265.1380 -60.8869 35625330575.2000 35625330522.1000 35625330442.6000 35625330310.0000 807.2306 185.6953 58.1562 21.6827 4.2072 0.0000 -2.4104 32347.0000 -28862.409663 110.3930 -27.2767 150873644.1210 150873666.1990 150873699.3170 150873754.5130 570.5280 129.8188 38.8686 13.5201 2.2421 0.0000 0.0669 32348.0000 -28578.810261 -116.7640 -62.8457 186625687.2380 186625663.8860 186625628.8560 186625570.4740 839.2559 190.8316 59.5601 22.2123 4.3249 0.0000 -2.5506 32349.0000 -28399.286064 214.3760 -63.0885 35827566674.9000 35827566717.8000 35827566782.1000 35827566889.3000 849.4011 191.6919 59.8923 22.3484 4.3482 0.0000 -2.5317 32350.0000 -28379.220080 -66.3862 -35.4194 33763070.0040 33763056.7268 33763036.8109 33763003.6178 629.7050 146.2891 44.5693 15.8309 2.7514 0.0000 -0.4198 32351.0000 -28515.058831 277.8650 -68.5754 287520678196.0000 287520678252.0000 287520678335.0000 287520678474.0000 803.4139 190.6977 61.0188 23.1720 4.6274 0.0000 -3.0493 32352.0000 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342665.1138 342670.5695 342678.7530 342692.3921 651.2082 157.8039 50.2182 18.7680 3.6148 0.0000 -1.8940 32359.0000 -28893.154050 194.8360 -57.9724 18505838.3873 18505877.3544 18505935.8050 18506033.2228 761.0882 174.8537 54.8125 20.4768 3.9900 0.0000 -2.3454 32360.0000 -28653.785873 -63.7318 -98.7944 662057693.2010 662057680.4540 662057661.3350 662057629.4690 980.1359 234.8961 76.9192 30.1123 6.3589 0.0000 -5.3826 32361.0000 -28529.371033 -120.1230 -64.1064 596226818.4410 596226794.4160 596226758.3800 596226698.3180 851.7787 193.7712 60.7537 22.7032 4.4197 0.0000 -2.5607 32362.0000 -28522.580341 -40.2434 -49.2906 6489516.6197 6489508.5710 6489496.4980 6489476.3763 717.5463 166.3667 51.7109 18.9603 3.5404 0.0000 -1.5115 32363.0000 -28622.065294 -134.5300 -45.1190 6605653831.3900 6605653804.4800 6605653764.1200 6605653696.8600 661.8154 156.1801 48.7498 17.8261 3.2886 0.0000 -1.2159 32364.0000 -28808.538149 117.0010 -58.0482 184610.4096 184633.8098 184668.9102 184727.4108 670.0238 167.0165 53.9681 20.4028 3.9979 0.0000 -2.2982 32365.0000 -29056.385427 -77.1555 -39.0887 185428184.1900 185428168.7590 185428145.6120 185428107.0340 599.6140 141.4478 43.9065 15.9356 2.8948 0.0000 -0.9084 32366.0000 -29249.925215 29.7253 -66.4909 121456832.1530 121456838.0980 121456847.0160 121456861.8790 790.9286 186.3727 59.3953 22.5110 4.4889 0.0000 -2.9565 32367.0000 -29358.549101 -0.1991 0.7114 76181787.3908 76181787.3510 76181787.2913 76181787.1917 402.6080 89.0349 24.2428 7.1276 0.6420 0.0000 2.2407 32368.0000 -29356.851095 49.5222 -70.6295 103340788.5570 103340798.4620 103340813.3180 103340838.0800 819.3372 195.1656 62.4999 23.7580 4.7553 0.0000 -3.1777 32369.0000 -29254.942310 17.4498 -23.8309 157236293.7710 157236297.2610 157236302.4960 157236311.2200 563.7728 127.3339 37.6909 12.9082 2.0608 0.0000 0.3828 32370.0000 -29103.170663 127.2240 -43.9177 4703952163.9100 4703952189.3500 4703952227.5200 4703952291.1300 714.1143 160.7242 49.0623 17.7224 3.2281 0.0000 -1.1245 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