# 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 = 0.74" @ 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 -28817.466338 79.8439 75.7644 -90.9545 -82.9701 -74.9857 -67.0013 -59.0170 -51.0326 -43.0482 -35.0638 -27.0794 -19.0950 -11.1106 -22.3308 -25.8651 -25.0494 -23.5740 -21.5763 -19.1572 -16.3952 -13.3526 -11.4134 -10.0790 -8.7142 -7.3212 -5.9021 -4.4587 -2.9928 -1.5061 0.0000 1.5240 3.0647 4.6208 6.1912 7.7748 9.3706 10.9777 14.2225 17.5029 20.8134 0.4000 -28827.359446 30.0176 28.0617 1329.7473 1332.7490 1335.7508 1338.7525 1341.7543 1344.7561 1347.7578 1350.7596 1353.7613 1356.7631 1359.7649 289.1874 116.4730 50.2693 32.0458 19.4173 10.7419 4.9576 1.3441 0.0005 -0.6058 -1.0059 -1.2185 -1.2605 -1.1468 -0.8909 -0.5050 0.0000 0.6143 1.3290 2.1359 3.0276 3.9976 5.0396 6.1481 8.5443 11.1502 13.9353 0.8000 -28842.241482 54.6515 -19.1941 1605.5260 1610.9911 1616.4563 1621.9214 1627.3866 1632.8517 1638.3168 1643.7820 1649.2471 1654.7123 1660.1774 602.2373 276.3381 134.7970 93.8237 64.3746 43.0801 27.7208 16.7815 11.8825 9.1964 6.9219 5.0197 3.4551 2.1971 1.2180 0.4930 0.0000 -0.2811 -0.3682 -0.2776 -0.0242 0.3789 0.9195 1.5865 3.2604 5.3304 7.7375 1.2000 -28858.370449 30.1141 2.2720 6294.0225 6297.0339 6300.0453 6303.0567 6306.0681 6309.0795 6312.0909 6315.1023 6318.1138 6321.1252 6324.1366 680.8835 245.7808 106.1139 70.3325 45.9729 29.1757 17.6076 9.7798 6.4517 4.7009 3.2783 2.1500 1.2864 0.6614 0.2519 0.0375 0.0000 0.1233 0.3929 0.7958 1.3204 1.9563 2.6940 3.5249 5.4362 7.6363 10.0806 1.6000 -28882.453300 13.2213 50.7740 140.9876 142.3098 143.6319 144.9540 146.2762 147.5983 148.9204 150.2426 151.5647 152.8868 154.2090 65.0578 24.3724 4.7236 -0.6682 -4.0793 -5.9734 -6.6870 -6.4700 -5.9738 -5.5114 -4.9540 -4.3093 -3.5842 -2.7852 -1.9180 -0.9880 0.0000 1.0416 2.1326 3.2694 4.4486 5.6669 6.9215 8.2098 10.8772 13.6516 16.5178 2.0000 -28903.844257 14.9274 -24.4069 41037.2750 41038.7678 41040.2605 41041.7532 41043.2460 41044.7387 41046.2314 41047.7242 41049.2169 41050.7097 41052.2024 1287.4452 405.3494 168.7228 112.0488 74.3113 48.5542 30.7684 18.4986 13.1036 10.1673 7.6890 5.6176 3.9089 2.5245 1.4306 0.5978 0.0000 -0.3857 -0.5796 -0.5999 -0.4625 -0.1820 0.2289 0.7586 2.1336 3.8715 5.9136 2.4000 -28932.758039 24.3258 -21.7981 185244.8632 185247.2958 185249.7284 185252.1609 185254.5935 185257.0261 185259.4587 185261.8913 185264.3239 185266.7564 185269.1890 1608.3428 460.0071 184.3342 120.8788 79.2838 51.2516 32.1104 19.0509 13.3657 10.2937 7.7179 5.5821 3.8374 2.4414 1.3574 0.5530 0.0000 -0.3267 -0.4491 -0.3867 -0.1571 0.2244 0.7439 1.3889 3.0120 5.0171 7.3415 2.8000 -28961.322321 10.5317 -58.8172 9798.2345 9799.2877 9800.3408 9801.3940 9802.4472 9803.5003 9804.5535 9805.6067 9806.6598 9807.7130 9808.7662 1232.0256 468.6832 215.0077 148.4133 102.1530 69.3594 45.8611 28.9909 21.2852 16.9717 13.2346 10.0134 7.2552 4.9134 2.9471 1.3201 0.0000 -1.0416 -1.8303 -2.3889 -2.7379 -2.8956 -2.8785 -2.7016 -1.9210 -0.6472 1.0427 3.2000 -28993.196762 6.0181 -28.5740 28430.6611 28431.2629 28431.8647 28432.4665 28433.0683 28433.6701 28434.2719 28434.8738 28435.4756 28436.0774 28436.6792 1356.4077 440.8511 186.1735 124.2209 82.7054 54.2294 34.4861 20.8160 14.7866 11.4981 8.7170 6.3871 4.4598 2.8925 1.6479 0.6933 0.0000 -0.4576 -0.7021 -0.7534 -0.6297 -0.3468 0.0809 0.6406 2.1104 3.9829 6.1928 3.6000 -29024.348394 70.2269 -69.7856 345442.2073 345449.2300 345456.2527 345463.2754 345470.2981 345477.3208 345484.3435 345491.3662 345498.3889 345505.4116 345512.4343 2001.5418 622.8571 266.6094 180.6401 122.7301 82.5762 54.2632 34.1709 25.0563 19.9698 15.5710 11.7843 8.5438 5.7924 3.4797 1.5619 0.0000 -1.2403 -2.1895 -2.8746 -3.3199 -3.5471 -3.5754 -3.4223 -2.6333 -1.2883 0.5240 4.0000 -29050.155206 14.3899 -32.7234 1724840.4472 1724841.8862 1724843.3252 1724844.7642 1724846.2032 1724847.6422 1724849.0812 1724850.5202 1724851.9592 1724853.3981 1724854.8371 1550.6574 468.0894 196.6940 131.6450 88.0433 58.0410 37.1370 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23247438746.4000 23247438772.3000 23247438798.2000 23247438824.1000 23247438850.0000 23247438875.9000 23247438901.8000 5121.8275 1427.0912 587.6852 396.1625 269.8295 183.3224 122.5588 79.1765 59.2272 47.9415 38.0405 29.3615 21.7643 15.1280 9.3476 4.3316 0.0000 -3.7174 -6.8823 -9.5493 -11.7668 -13.5776 -15.0198 -16.1277 -17.4590 -17.7798 -17.2590 5.6000 -29111.318085 -61.1919 -138.7460 13081322.7619 13081316.6427 13081310.5235 13081304.4043 13081298.2851 13081292.1659 13081286.0467 13081279.9275 13081273.8083 13081267.6891 13081261.5699 4193.2510 1128.2593 455.9553 304.9206 206.0060 138.7376 91.8388 58.6542 43.5329 35.0372 27.6309 21.1860 15.5920 10.7538 6.5888 3.0252 0.0000 -2.5419 -4.6489 -6.3641 -7.7252 -8.7659 -9.5164 -10.0033 -10.2798 -9.7593 -8.5745 6.0000 -29125.453902 -153.8300 -146.6520 11131087304.6000 11131087289.2000 11131087273.8000 11131087258.4000 11131087243.0000 11131087227.7000 11131087212.3000 11131087196.9000 11131087181.5000 11131087166.1000 11131087150.8000 4629.1465 1227.2525 490.5364 326.7943 220.1209 147.8898 97.7080 62.3023 46.2009 37.1645 29.2934 22.4494 16.5136 11.3838 6.9714 3.1992 0.0000 -2.6852 -4.9083 -6.7150 -8.1457 -9.2364 -10.0189 -10.5217 -10.7878 -10.2084 -8.9246 6.4000 -29140.525676 -67.6572 -106.5300 606435.0893 606428.3235 606421.5578 606414.7921 606408.0264 606401.2607 606394.4949 606387.7292 606380.9635 606374.1978 606367.4321 2558.3456 799.6157 343.7895 233.9909 160.0263 108.6433 72.2490 46.2109 34.2775 27.5599 21.7007 16.6041 12.1871 8.3775 5.1123 2.3360 0.0000 -1.9387 -3.5182 -4.7722 -5.7310 -6.4213 -6.8674 -7.0908 -6.9451 -6.1182 -4.7193 6.8000 -29152.861494 -67.9118 -149.1590 55052314.9064 55052308.1152 55052301.3241 55052294.5329 55052287.7417 55052280.9505 55052274.1593 55052267.3682 55052260.5770 55052253.7858 55052246.9946 3991.1860 1156.2787 478.3713 321.6587 218.0925 147.2494 97.6677 62.4887 46.4291 37.3963 29.5149 22.6497 16.6845 11.5188 7.0653 3.2479 0.0000 -2.7367 -5.0138 -6.8766 -8.3654 -9.5159 -10.3599 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10541686814.4000 10541686851.9000 10541686889.4000 10541686927.0000 10541686964.5000 10541687002.0000 3031.3882 822.9131 332.5533 221.7841 149.1301 99.7344 65.3879 41.2286 30.3085 24.2164 18.9429 14.3934 10.4862 7.1508 4.3259 1.9579 0.0000 -1.5890 -2.8455 -3.8016 -4.4857 -4.9233 -5.1370 -5.1470 -4.6270 -3.4875 -1.8301 8.4000 -29090.751657 49.7809 -104.1400 175856.6393 175861.6174 175866.5955 175871.5736 175876.5516 175881.5297 175886.5078 175891.4859 175896.4640 175901.4421 175906.4202 3506.8748 978.8410 391.4870 259.4376 173.4808 115.5182 75.5242 47.5722 34.9858 27.9742 21.9078 16.6732 12.1731 8.3238 5.0525 2.2962 0.0000 -1.8844 -3.3992 -4.5816 -5.4647 -6.0774 -6.4459 -6.5930 -6.3037 -5.3498 -3.8446 8.8000 -29054.439840 -5.0574 -72.8931 577090.0633 577089.5575 577089.0518 577088.5461 577088.0403 577087.5346 577087.0288 577086.5231 577086.0174 577085.5116 577085.0059 2138.3692 665.3490 282.6687 190.7714 129.1521 86.6299 56.7833 35.6891 26.1475 20.8307 16.2375 12.2867 8.9079 6.0401 3.6298 1.6301 0.0000 -1.2970 -2.2930 -3.0166 -3.4932 -3.7455 -3.7939 -3.6564 -2.8881 -1.5531 0.2566 9.2000 -29017.385424 12.4690 -37.0494 7633.8019 7635.0488 7636.2957 7637.5426 7638.7895 7640.0364 7641.2834 7642.5303 7643.7772 7645.0241 7646.2710 1050.2820 393.1666 178.3806 122.2530 83.3662 55.9117 36.3709 22.4944 16.2414 12.7815 9.8186 7.3014 5.1850 3.4296 2.0004 0.8664 0.0000 -0.6233 -1.0254 -1.2259 -1.2424 -1.0909 -0.7856 -0.3394 0.9298 2.6354 4.7099 9.6000 -28969.262081 -92.8125 -27.9762 3727555300.8600 3727555291.5800 3727555282.3000 3727555273.0200 3727555263.7400 3727555254.4600 3727555245.1800 3727555235.8900 3727555226.6100 3727555217.3300 3727555208.0500 2017.8230 529.7024 205.6540 133.9257 87.5788 56.6375 35.6202 21.2980 15.0491 11.6612 8.8091 6.4306 4.4721 2.8875 1.6366 0.6843 0.0000 -0.4432 -0.6690 -0.6984 -0.5502 -0.2407 0.2152 0.8042 2.3355 4.2718 6.5467 10.0000 -28929.019042 -30.6197 -68.8772 99228019.1433 99228016.0813 99228013.0193 99228009.9574 99228006.8954 99228003.8334 99228000.7715 99227997.7095 99227994.6475 99227991.5855 99227988.5236 2613.3112 726.9392 294.2148 195.5978 130.8551 86.9038 56.4600 35.1861 25.6460 20.3583 15.8101 11.9160 8.6026 5.8063 3.4716 1.5503 0.0000 -1.2164 -2.1319 -2.7754 -3.1729 -3.3471 -3.3186 -3.1059 -2.1914 -0.7164 1.2273 10.4000 -28900.954058 -324.5960 -36.7490 163431471.5130 163431439.0540 163431406.5940 163431374.1340 163431341.6750 163431309.2150 163431276.7560 163431244.2960 163431211.8370 163431179.3770 163431146.9170 1858.7615 519.0000 210.1905 139.2188 92.4860 60.7518 38.8456 23.6696 16.9488 13.2661 10.1359 7.4961 5.2929 3.4799 2.0164 0.8669 0.0000 -0.6117 -0.9927 -1.1646 -1.1466 -0.9561 -0.6083 -0.1171 1.2469 3.0504 5.2231 10.8000 -28870.588660 266.8640 -130.5790 1373814.0606 1373840.7470 1373867.4333 1373894.1197 1373920.8061 1373947.4924 1373974.1788 1374000.8652 1374027.5515 1374054.2379 1374080.9243 3928.9517 1084.5638 437.1740 291.5116 196.3555 131.8612 87.0612 55.4773 41.1261 33.0765 26.0677 19.9756 14.6936 10.1296 6.2041 2.8477 0.0000 -2.3920 -4.3747 -5.9893 -7.2719 -8.2548 -8.9664 -9.4323 -9.7154 -9.2592 -8.1889 11.2000 -28858.026853 130.1470 -61.5052 95354691.9613 95354704.9761 95354717.9908 95354731.0055 95354744.0203 95354757.0350 95354770.0497 95354783.0645 95354796.0792 95354809.0939 95354822.1087 1927.3055 582.4231 247.5804 167.3955 113.4905 76.1680 49.8916 31.2845 22.8656 18.1779 14.1332 10.6610 7.7004 5.1979 3.1068 1.3863 0.0000 -1.0840 -1.8941 -2.4556 -2.7910 -2.9206 -2.8626 -2.6331 -1.7173 -0.2746 1.6117 11.6000 -28838.876309 152.0110 -87.8399 8630095.4014 8630110.6025 8630125.8036 8630141.0047 8630156.2058 8630171.4069 8630186.6080 8630201.8091 8630217.0102 8630232.2113 8630247.4124 2758.1123 793.4734 327.4566 219.5385 148.1277 99.2811 65.1748 41.1190 30.2302 24.1523 18.8900 14.3498 10.4510 7.1237 4.3072 1.9481 0.0000 -1.5783 -2.8230 -3.7662 -4.4364 -4.8590 -5.0566 -5.0496 -4.4927 -3.3132 -1.6128 12.0000 -28826.317834 415.5090 -212.1570 1063070.4686 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