# 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 = 0.64" @ 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 -28877.352060 79.8439 70.3197 -83.6333 -75.6489 -67.6645 -59.6801 -51.6957 -43.7113 -35.7269 -27.7425 -19.7581 -11.7738 -3.7894 -15.0096 -18.5438 -17.7282 -16.2527 -14.2551 -11.8359 -9.0740 -6.0313 -4.0921 -2.7578 -1.3930 0.0000 1.4191 2.8625 4.3284 5.8152 7.3212 8.8453 10.3859 11.9420 13.5124 15.0960 16.6918 18.2990 21.5438 24.8242 28.1346 0.4000 -28876.784533 16.8033 33.2849 208.5980 210.2784 211.9587 213.6390 215.3193 216.9997 218.6800 220.3603 222.0407 223.7210 225.4013 96.3993 40.5184 14.1977 6.9601 2.2838 -0.4687 -1.7500 -1.8888 -1.5280 -1.1292 -0.6166 0.0000 0.7120 1.5114 2.3911 3.3445 4.3658 5.4495 6.5908 7.7851 9.0284 10.3169 11.6470 13.0157 15.8573 18.8207 21.8883 0.8000 -28884.997802 34.2273 0.9842 4542.2980 4545.7207 4549.1434 4552.5662 4555.9889 4559.4116 4562.8344 4566.2571 4569.6798 4573.1026 4576.5253 397.5186 135.0314 53.7032 33.3416 19.8503 10.9573 5.2822 1.9372 0.7920 0.3254 0.0684 0.0000 0.1020 0.3583 0.7545 1.2779 1.9171 2.6619 3.5032 4.4328 5.4432 6.5277 7.6802 8.8953 11.4933 14.2864 17.2454 1.2000 -28891.065287 2.6372 -26.4371 680.8938 681.1576 681.4213 681.6850 681.9487 682.2124 682.4762 682.7399 683.0036 683.2673 683.5311 282.8046 134.8296 64.6440 43.6394 28.4641 17.5770 9.9188 4.7379 2.5846 1.4874 0.6330 0.0000 -0.4305 -0.6757 -0.7509 -0.6703 -0.4463 -0.0905 0.3867 0.9758 1.6681 2.4557 3.3313 4.2883 6.4226 8.8154 11.4300 1.6000 -28904.001066 26.6269 31.7573 136.1974 138.8601 141.5227 144.1854 146.8481 149.5108 152.1735 154.8362 157.4989 160.1616 162.8243 75.6005 33.6772 12.2739 6.0883 1.9881 -0.4799 -1.6523 -1.7841 -1.4475 -1.0722 -0.5869 0.0000 0.6809 1.4489 2.2976 3.2211 4.2139 5.2712 6.3884 7.5611 8.7856 10.0582 11.3756 12.7346 15.5661 18.5321 21.6145 2.0000 -28914.334262 65.3463 -57.7420 2571.6494 2578.1841 2584.7187 2591.2533 2597.7879 2604.3226 2610.8572 2617.3918 2623.9265 2630.4611 2636.9957 646.8519 254.1502 111.6970 73.9167 47.8894 29.7756 17.1911 8.5868 4.8852 2.9178 1.3014 0.0000 -1.0182 -1.7811 -2.3134 -2.6371 -2.7716 -2.7343 -2.5406 -2.2046 -1.7386 -1.1540 -0.4608 0.3317 2.1823 4.3402 6.7576 2.4000 -28916.628206 -8.8545 -34.6093 10742.4763 10741.5908 10740.7054 10739.8199 10738.9345 10738.0491 10737.1636 10736.2782 10735.3927 10734.5073 10733.6218 743.5206 241.3881 97.7775 62.7111 39.3752 23.6391 13.0755 6.1700 3.3555 1.9314 0.8240 0.0000 -0.5694 -0.9096 -1.0429 -0.9891 -0.7656 -0.3880 0.1299 0.7755 1.5379 2.4068 3.3734 4.4294 6.7807 9.4095 12.2729 2.8000 -28932.975603 -32.6186 -109.0470 29140.6092 29137.3474 29134.0855 29130.8237 29127.5618 29124.3000 29121.0381 29117.7762 29114.5144 29111.2525 29107.9907 1507.2579 472.6152 192.3481 125.3042 80.7248 50.3506 29.4217 15.0246 8.7139 5.2879 2.4034 0.0000 -1.9747 -3.5664 -4.8149 -5.7552 -6.4181 -6.8306 -7.0170 -6.9986 -6.7944 -6.4215 -5.8951 -5.2288 -3.5248 -1.3940 1.0941 3.2000 -28947.508459 36.5897 -40.5957 74907.2386 74910.8976 74914.5565 74918.2155 74921.8745 74925.5334 74929.1924 74932.8514 74936.5103 74940.1693 74943.8283 1036.6745 296.3556 114.3349 72.3331 45.0013 26.8738 14.8446 7.0294 3.8433 2.2245 0.9563 0.0000 -0.6780 -1.1069 -1.3123 -1.3167 -1.1399 -0.7992 -0.3104 0.3129 1.0584 1.9150 2.8729 3.9232 6.2697 8.8992 11.7665 3.6000 -28960.495507 -3.1282 -1.9248 595.9316 595.6187 595.3059 594.9931 594.6803 594.3675 594.0546 593.7418 593.4290 593.1162 592.8034 236.4596 105.7102 46.8573 30.1148 18.4726 10.5073 5.2575 2.0539 0.9089 0.4180 0.1210 0.0000 0.0390 0.2235 0.5409 0.9795 1.5290 2.1800 2.9240 3.7533 4.6609 5.6406 6.6865 7.7934 10.1713 12.7405 15.4724 4.0000 -28982.609498 -71.8643 -51.4078 2862.9710 2855.7846 2848.5982 2841.4117 2834.2253 2827.0389 2819.8524 2812.6660 2805.4796 2798.2932 2791.1067 652.8826 250.1791 107.8858 70.7853 45.4690 28.0152 16.0105 7.8997 4.4545 2.6423 1.1693 0.0000 -0.8967 -1.5483 -1.9788 -2.2097 -2.2598 -2.1459 -1.8833 -1.4852 -0.9637 -0.3298 0.4070 1.2377 3.1499 5.3517 7.7974 4.4000 -29005.700719 26.5068 -2.4849 4046.8515 4049.5021 4052.1528 4054.8035 4057.4542 4060.1049 4062.7555 4065.4062 4068.0569 4070.7076 4073.3583 416.8940 145.1800 58.3218 36.4144 21.8627 12.2381 6.0540 2.3504 1.0411 0.4814 0.1418 0.0000 0.0363 0.2332 0.5754 1.0493 1.6427 2.3447 3.1455 4.0366 5.0100 6.0586 7.1760 8.3565 10.8860 13.6104 16.4992 4.8000 -29030.324605 14.8410 68.5845 9.5686 11.0527 12.5368 14.0209 15.5050 16.9891 18.4732 19.9573 21.4414 22.9255 24.4096 -0.5944 -11.0861 -14.0044 -13.7035 -12.5717 -10.7837 -8.4720 -5.7387 -3.9302 -2.6635 -1.3522 0.0000 1.3901 2.8153 4.2727 5.7601 7.2751 8.8157 10.3799 11.9660 13.5724 15.1974 16.8397 18.4979 21.8575 25.2672 28.7195 5.2000 -29040.517217 19.3924 40.8968 245.3517 247.2909 249.2302 251.1694 253.1087 255.0479 256.9871 258.9264 260.8656 262.8048 264.7441 100.9266 38.0197 11.0050 4.1135 -0.0667 -2.2762 -3.0221 -2.6613 -2.0238 -1.4511 -0.7732 0.0000 0.8599 1.7986 2.8092 3.8853 5.0213 6.2120 7.4527 8.7392 10.0677 11.4347 12.8371 14.2718 17.2281 20.2850 23.4266 5.6000 -29053.790211 2.0712 34.0395 235.4465 235.6536 235.8608 236.0679 236.2750 236.4821 236.6892 236.8964 237.1035 237.3106 237.5177 97.4798 40.3927 13.9994 6.7849 2.1366 -0.5879 -1.8409 -1.9501 -1.5702 -1.1580 -0.6314 0.0000 0.7274 1.5431 2.4398 3.4110 4.4510 5.5542 6.7158 7.9313 9.1966 10.5078 11.8615 13.2546 16.1471 19.1644 22.2886 6.0000 -29061.517033 18.1923 -40.8605 2022.3386 2024.1579 2025.9771 2027.7963 2029.6155 2031.4348 2033.2540 2035.0732 2036.8924 2038.7117 2040.5309 441.1288 185.7524 85.5456 57.3722 37.4297 23.2778 13.3393 6.5474 3.6621 2.1546 0.9430 0.0000 -0.6991 -1.1760 -1.4504 -1.5397 -1.4597 -1.2247 -0.8474 -0.3396 0.2883 1.0266 1.8666 2.8004 4.9207 7.3364 10.0043 6.4000 -29076.141509 -2.0041 -4.0091 662.9589 662.7585 662.5581 662.3577 662.1573 661.9569 661.7565 661.5561 661.3556 661.1552 660.9548 231.1069 101.8306 45.5069 29.4705 18.2586 10.5276 5.3770 2.1809 1.0094 0.4911 0.1603 0.0000 -0.0049 0.1321 0.3986 0.7837 1.2775 1.8710 2.5561 3.3253 4.1719 5.0899 6.0736 7.1179 9.3700 11.8132 14.4195 6.8000 -29079.869880 -1.0719 24.2630 224.1538 224.0466 223.9394 223.8322 223.7250 223.6178 223.5106 223.4034 223.2963 223.1891 223.0819 97.4020 43.3753 17.0979 9.5668 4.4984 1.3018 -0.4464 -1.0572 -0.9773 -0.7640 -0.4351 0.0000 0.5327 1.1552 1.8605 2.6420 3.4940 4.4110 5.3881 6.4208 7.5049 8.6367 9.8125 11.0292 13.5736 16.2484 19.0354 7.2000 -29094.970514 -6.3917 28.9740 384.3407 383.7015 383.0624 382.4232 381.7840 381.1449 380.5057 379.8665 379.2274 378.5882 377.9490 124.3826 47.7700 16.5484 8.4458 3.2969 0.2608 -1.2227 -1.5400 -1.2881 -0.9655 -0.5327 0.0000 0.6234 1.3294 2.1105 2.9603 3.8729 4.8428 5.8652 6.9357 8.0504 9.2056 10.3981 11.6247 14.1699 16.8218 19.5641 7.6000 -29097.638919 66.8975 8.4445 1096.8472 1103.5370 1110.2268 1116.9165 1123.6063 1130.2960 1136.9858 1143.6755 1150.3653 1157.0550 1163.7448 286.8810 105.6892 41.6478 25.3532 14.6135 7.6386 3.3163 0.9221 0.2001 -0.0348 -0.0957 0.0000 0.2373 0.6027 1.0845 1.6719 2.3555 3.1269 3.9784 4.9033 5.8953 6.9488 8.0589 9.2209 11.6841 14.3092 17.0717 8.0000 -29103.162385 6.6939 20.1995 401.3615 402.0309 402.7003 403.3697 404.0390 404.7084 405.3778 406.0472 406.7166 407.3860 408.0554 147.9988 62.8867 25.4046 14.9803 7.9574 3.4269 0.7690 -0.4538 -0.6346 -0.5594 -0.3437 0.0000 0.4608 1.0286 1.6947 2.4507 3.2895 4.2043 5.1890 6.2382 7.3467 8.5101 9.7239 10.9844 13.6314 16.4258 19.3462 8.4000 -29102.729622 42.8986 -63.3924 7191.5820 7195.8719 7200.1617 7204.4516 7208.7414 7213.0313 7217.3212 7221.6110 7225.9009 7230.1907 7234.4806 853.3714 297.4921 124.9420 81.6756 52.4847 32.4672 18.7000 9.3427 5.3237 3.1852 1.4242 0.0000 -1.1225 -1.9743 -2.5826 -2.9712 -3.1615 -3.1721 -3.0199 -2.7199 -2.2853 -1.7282 -1.0593 -0.2883 1.5254 3.6525 6.0429 8.8000 -29088.438245 34.6088 0.6223 437.0042 440.4651 443.9259 447.3868 450.8477 454.3086 457.7695 461.2303 464.6912 468.1521 471.6130 202.0095 93.5289 42.1132 27.1231 16.6017 9.3666 4.5994 1.7177 0.7125 0.2977 0.0657 0.0000 0.0860 0.3104 0.6616 1.1286 1.7020 2.3728 3.1332 3.9759 4.8943 5.8825 6.9349 8.0466 10.4296 12.9990 15.7275 9.2000 -29071.812215 49.8019 -43.0673 1053612.6845 1053617.6646 1053622.6448 1053627.6250 1053632.6052 1053637.5854 1053642.5656 1053647.5458 1053652.5259 1053657.5061 1053662.4863 947.4634 269.0335 105.3572 67.3005 42.3370 25.6170 14.3836 6.9604 3.8714 2.2724 0.9936 0.0000 -0.7385 -1.2485 -1.5531 -1.6725 -1.6249 -1.4261 -1.0901 -0.6297 -0.0561 0.6207 1.3916 2.2485 4.1915 6.3987 8.8285 9.6000 -29055.705638 41.0088 -61.6172 464174.7484 464178.8493 464182.9501 464187.0510 464191.1519 464195.2528 464199.3536 464203.4545 464207.5554 464211.6563 464215.7571 1427.8365 372.8692 140.0351 88.4838 55.3800 33.5354 18.9712 9.3289 5.2683 3.1335 1.3927 0.0000 -1.0842 -1.8940 -2.4591 -2.8054 -2.9556 -2.9295 -2.7447 -2.4168 -1.9594 -1.3848 -0.7040 0.0734 1.8836 3.9858 6.3315 10.0000 -29048.030946 9.5820 12.3247 350.6187 351.5769 352.5351 353.4933 354.4515 355.4097 356.3679 357.3261 358.2843 359.2425 360.2007 147.3932 66.1973 28.3703 17.5127 10.0273 5.0364 1.9317 0.2790 -0.1517 -0.2398 -0.1851 0.0000 0.3044 0.7179 1.2316 1.8371 2.5272 3.2948 4.1341 5.0392 6.0051 7.0270 8.1007 9.2223 11.5947 14.1186 16.7722 10.4000 -29036.241961 9.4583 24.3623 465.8396 466.7854 467.7313 468.6771 469.6229 470.5687 471.5146 472.4604 473.4062 474.3520 475.2979 160.8066 63.3653 23.7003 13.2756 6.4962 2.3005 -0.0100 -0.9125 -0.9221 -0.7427 -0.4312 0.0000 0.5399 1.1786 1.9073 2.7183 3.6043 4.5590 5.5767 6.6521 7.7804 8.9574 10.1792 11.4421 14.0785 16.8437 19.7183 10.8000 -29029.462900 -20.9433 2.0098 1837.3264 1835.2321 1833.1377 1831.0434 1828.9491 1826.8547 1824.7604 1822.6661 1820.5718 1818.4774 1816.3831 283.7407 104.3586 42.7879 26.7634 15.9885 8.8158 4.2150 1.5066 0.5898 0.2245 0.0335 0.0000 0.1092 0.3481 0.7048 1.1689 1.7310 2.3826 3.1163 3.9250 4.8027 5.7436 6.7427 7.7952 10.0441 12.4604 15.0190 11.2000 -29013.508620 10.4330 -40.2323 1840.2665 1841.3098 1842.3531 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