# 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 = 0.4" @ 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 -28904.751787 79.8439 44.4627 -69.3782 -61.3938 -53.4094 -45.4250 -37.4406 -29.4563 -21.4719 -13.4875 -5.5031 2.4813 10.4657 -0.7545 -4.2888 -3.4731 -1.9977 0.0000 2.4191 5.1811 8.2237 10.1629 11.4973 12.8621 14.2551 15.6742 17.1176 18.5835 20.0702 21.5763 23.1003 24.6410 26.1971 27.7675 29.3511 30.9469 32.5540 35.7988 39.0792 42.3897 0.4000 -28912.139321 10.6155 38.1765 5.8656 6.9271 7.9887 9.0502 10.1118 11.1733 12.2349 13.2964 14.3580 15.4195 16.4810 2.5853 -2.5324 -2.7446 -1.6608 0.0000 2.1237 4.6219 7.4252 9.2303 10.4787 11.7598 13.0714 14.4110 15.7768 17.1667 18.5790 20.0121 21.4644 22.9346 24.4213 25.9233 27.4394 28.9687 30.5101 33.6256 36.7794 39.9657 0.8000 -28928.702366 30.4112 37.9400 -3.3187 -0.2775 2.7636 5.8047 8.8458 11.8869 14.9280 17.9692 21.0103 24.0514 27.0925 6.0530 -1.5515 -2.5692 -1.6180 0.0000 2.1330 4.6687 7.5222 9.3593 10.6288 11.9306 13.2619 14.6204 16.0038 17.4100 18.8371 20.2835 21.7475 23.2277 24.7228 26.2315 27.7527 29.2854 30.8286 33.9428 37.0891 40.2618 1.2000 -28947.212754 6.5207 49.2800 -3.2217 -2.5696 -1.9175 -1.2655 -0.6134 0.0387 0.6907 1.3428 1.9949 2.6469 3.2990 -4.7557 -6.2396 -4.1712 -2.2894 0.0000 2.6148 5.4920 8.5820 10.5216 11.8459 13.1928 14.5607 15.9481 17.3533 18.7751 20.2123 21.6636 23.1280 24.6045 26.0921 27.5901 29.0975 30.6137 32.1379 35.2078 38.3025 41.4180 1.6000 -28970.653866 -2.6579 -41.1193 183.1218 182.8560 182.5902 182.3244 182.0586 181.7928 181.5270 181.2612 180.9954 180.7296 180.4638 70.9979 27.1580 7.8065 2.8868 0.0000 -1.3662 -1.5719 -0.8773 -0.1106 0.5253 1.2508 2.0583 2.9411 3.8928 4.9078 5.9810 7.1077 8.2837 9.5051 10.7684 12.0703 13.4079 14.7783 16.1791 19.0629 22.0425 25.1039 2.0000 -29000.594271 8.9949 39.1870 6.5812 7.4807 8.3802 9.2797 10.1792 11.0787 11.9781 12.8776 13.7771 14.6766 15.5761 1.2405 -3.3126 -2.9971 -1.7490 0.0000 2.1376 4.5800 7.2637 8.9689 10.1398 11.3353 12.5534 13.7921 15.0498 16.3249 17.6160 18.9218 20.2410 21.5726 22.9155 24.2688 25.6316 27.0032 28.3826 31.1628 33.9671 36.7914 2.4000 -29030.624732 21.9224 3.8259 49.1314 51.3236 53.5158 55.7081 57.9003 60.0926 62.2848 64.4770 66.6693 68.8615 71.0537 26.8711 8.7101 1.5260 0.2432 0.0000 0.5593 1.7487 3.4394 4.6527 5.5334 6.4663 7.4473 8.4726 9.5389 10.6431 11.7823 12.9539 14.1555 15.3849 16.6401 17.9190 19.2202 20.5418 21.8824 24.6152 27.4085 30.2538 2.8000 -29072.368156 32.3737 13.6002 15.7925 19.0299 22.2673 25.5046 28.7420 31.9794 35.2167 38.4541 41.6915 44.9288 48.1662 18.9680 5.4788 0.3352 -0.2909 0.0000 1.0131 2.6007 4.6493 6.0621 7.0704 8.1270 9.2281 10.3703 11.5503 12.7654 14.0127 15.2899 16.5947 17.9251 19.2790 20.6548 22.0507 23.4653 24.8972 27.8075 30.7723 33.7834 3.2000 -29117.279212 15.5766 5.3063 245.6112 247.1689 248.7265 250.2842 251.8418 253.3995 254.9572 256.5148 258.0725 259.6301 261.1878 58.8044 15.0861 2.3194 0.3543 0.0000 0.7552 2.3024 4.4310 5.9250 6.9960 8.1202 9.2923 10.5076 11.7621 13.0521 14.3744 15.7260 17.1043 18.5070 19.9318 21.3769 22.8404 24.3208 25.8166 28.8491 31.9285 35.0468 3.6000 -29161.455983 7.2824 53.9825 -7.8269 -7.0987 -6.3704 -5.6422 -4.9140 -4.1857 -3.4575 -2.7292 -2.0010 -1.2727 -0.5445 -7.1702 -7.5781 -4.7302 -2.5455 0.0000 2.8311 5.8907 9.1342 11.1539 12.5269 13.9193 15.3295 16.7562 18.1980 19.6537 21.1222 22.6026 24.0939 25.5952 27.1058 28.6247 30.1515 31.6853 33.2256 36.3236 39.4412 42.5748 4.0000 -29198.317252 5.9881 23.8302 23.8663 24.4651 25.0639 25.6627 26.2615 26.8603 27.4591 28.0580 28.6568 29.2556 29.8544 10.3413 1.6153 -1.0370 -0.8800 0.0000 1.4620 3.3966 5.7178 7.2668 8.3568 9.4886 10.6593 11.8661 13.1063 14.3776 15.6778 17.0048 18.3567 19.7318 21.1284 22.5449 23.9800 25.4324 26.9007 29.8809 32.9121 35.9871 4.4000 -29230.356052 26.8651 23.8511 7.0020 9.6885 12.3750 15.0615 17.7480 20.4345 23.1210 25.8075 28.4941 31.1806 33.8671 11.4142 1.8329 -1.0180 -0.8785 0.0000 1.4620 3.3896 5.6923 7.2237 8.2990 9.4139 10.5653 11.7504 12.9667 14.2118 15.4835 16.7799 18.0991 19.4394 20.7992 22.1771 23.5717 24.9818 26.4062 29.2937 32.2263 35.1973 4.8000 -29256.476537 -0.1400 33.4335 13.1801 13.1661 13.1521 13.1381 13.1241 13.1101 13.0961 13.0821 13.0681 13.0541 13.0401 1.8022 -2.3408 -2.4220 -1.4580 0.0000 1.8579 4.0421 6.4943 8.0743 9.1676 10.2902 11.4399 12.6148 13.8131 15.0332 16.2735 17.5326 18.8092 20.1020 21.4098 22.7317 24.0666 25.4136 26.7717 29.5184 32.3008 35.1136 5.2000 -29281.337040 27.0584 24.9956 23.9780 26.6839 29.3897 32.0956 34.8014 37.5072 40.2131 42.9189 45.6248 48.3306 51.0365 15.0734 2.3913 -1.0470 -0.9224 0.0000 1.5224 3.5044 5.8437 7.3863 8.4641 9.5776 10.7235 11.8992 13.1022 14.3301 15.5810 16.8528 18.1440 19.4529 20.7780 22.1181 23.4720 24.8384 26.2164 29.0034 31.8260 34.6785 5.6000 -29284.757911 10.6119 37.5861 8.3127 9.3739 10.4351 11.4963 12.5575 13.6187 14.6799 15.7410 16.8022 17.8634 18.9246 3.0607 -2.4729 -2.7233 -1.6423 0.0000 2.0812 4.5090 7.2131 8.9448 10.1387 11.3611 12.6096 13.8823 15.1770 16.4920 17.8258 19.1768 20.5436 21.9250 23.3198 24.7269 26.1452 27.5740 29.0122 31.9142 34.8453 37.8007 6.0000 -29275.322213 29.4230 46.8581 -24.8355 -21.8932 -18.9509 -16.0086 -13.0663 -10.1240 -7.1817 -4.2394 -1.2971 1.6452 4.5875 -3.7465 -5.6191 -3.8956 -2.1601 0.0000 2.5013 5.2791 8.2821 10.1748 11.4697 12.7888 14.1303 15.4925 16.8739 18.2730 19.6886 21.1193 22.5640 24.0218 25.4915 26.9723 28.4634 29.9638 31.4730 34.5145 37.5830 40.6740 6.4000 -29264.811323 16.0984 38.5335 0.2221 1.8320 3.4418 5.0516 6.6615 8.2713 9.8812 11.4910 13.1008 14.7107 16.3205 2.4547 -2.6085 -2.7800 -1.6784 0.0000 2.1420 4.6597 7.4841 9.3025 10.5601 11.8508 13.1721 14.5218 15.8978 17.2982 18.7212 20.1652 21.6287 23.1102 24.6084 26.1221 27.6501 29.1913 30.7449 33.8851 37.0640 40.2756 6.8000 -29242.300825 2.6079 41.6921 10.0350 10.2958 10.5566 10.8174 11.0782 11.3390 11.5998 11.8605 12.1213 12.3821 12.6429 0.3377 -3.6954 -3.1968 -1.8602 0.0000 2.2784 4.8939 7.7827 9.6259 10.8947 12.1926 13.5174 14.8671 16.2399 17.6339 19.0476 20.4795 21.9282 23.3924 24.8711 26.3630 27.8671 29.3826 30.9084 33.9881 37.1003 40.2396 7.2000 -29220.148207 17.7033 5.7279 50.4533 52.2237 53.9940 55.7643 57.5347 59.3050 61.0753 62.8457 64.6160 66.3863 68.1567 27.2199 8.8865 1.4685 0.1795 0.0000 0.6817 2.0403 3.9366 5.2871 6.2641 7.2965 8.3799 9.5103 10.6839 11.8974 13.1476 14.4317 15.7472 17.0915 18.4625 19.8582 21.2766 22.7160 24.1749 27.1450 30.1763 33.2595 7.6000 -29201.408263 16.4078 23.7696 11.5275 13.1683 14.8091 16.4499 18.0906 19.7314 21.3722 23.0130 24.6538 26.2945 27.9353 9.6522 1.4046 -1.0730 -0.8862 0.0000 1.4515 3.3635 5.6530 7.1798 8.2538 9.3689 10.5222 11.7109 12.9325 14.1847 15.4653 16.7723 18.1039 19.4583 20.8339 22.2292 23.6429 25.0736 26.5201 29.4561 32.4427 35.4727 8.0000 -29171.969654 22.6667 38.8876 -11.1443 -8.8776 -6.6109 -4.3443 -2.0776 0.1891 2.4557 4.7224 6.9891 9.2557 11.5224 0.2064 -3.4909 -2.9925 -1.7377 0.0000 2.1226 4.5544 7.2364 8.9459 10.1220 11.3246 12.5517 13.8014 15.0720 16.3619 17.6696 18.9937 20.3331 21.6865 23.0528 24.4311 25.8204 27.2199 28.6288 31.4716 34.3435 37.2397 8.4000 -29142.617977 19.3601 50.6752 -19.0481 -17.1121 -15.1761 -13.2401 -11.3041 -9.3681 -7.4321 -5.4961 -3.5601 -1.6240 0.3120 -6.2809 -6.9307 -4.3989 -2.3797 0.0000 2.6666 5.5638 8.6477 10.5729 11.8836 13.2141 14.5629 15.9286 17.3098 18.7055 20.1144 21.5357 22.9682 24.4112 25.8637 27.3251 28.7947 30.2717 31.7556 34.7417 37.7487 40.7729 8.8000 -29109.739661 4.5862 11.2996 46.8740 47.3326 47.7912 48.2498 48.7084 49.1671 49.6257 50.0843 50.5429 51.0015 51.4602 19.5739 5.7129 0.4965 -0.1933 0.0000 0.8812 2.3056 4.1636 5.4507 6.3710 7.3364 8.3436 9.3891 10.4702 11.5839 12.7280 13.9000 15.0979 16.3198 17.5638 18.8284 20.1119 21.4130 22.7304 25.4092 28.1396 30.9140 9.2000 -29072.900961 21.4130 10.9233 29.0339 31.1752 33.3165 35.4578 37.5991 39.7404 41.8817 44.0230 46.1643 48.3057 50.4470 20.0674 6.1120 0.6273 -0.1508 0.0000 0.8859 2.3605 4.3108 5.6718 6.6486 7.6760 8.7503 9.8679 11.0258 12.2208 13.4503 14.7119 16.0031 17.3219 18.6662 20.0343 21.4245 22.8351 24.2646 27.1753 30.1466 33.1701 9.6000 -29043.534761 15.1981 9.8728 31.5323 33.0521 34.5719 36.0917 37.6115 39.1313 40.6512 42.1710 43.6908 45.2106 46.7304 19.2096 6.0271 0.6867 -0.1075 0.0000 0.8271 2.2338 4.1112 5.4270 6.3732 7.3699 8.4131 9.4996 10.6261 11.7897 12.9878 14.2177 15.4772 16.7643 18.0768 19.4130 20.7711 22.1497 23.5472 26.3935 29.3002 32.2587 10.0000 -29001.839593 21.0716 51.2585 -18.8349 -16.7278 -14.6206 -12.5134 -10.4063 -8.2991 -6.1920 -4.0848 -1.9776 0.1295 2.2367 -5.3789 -6.6254 -4.3640 -2.3868 0.0000 2.7154 5.6966 8.8943 10.9001 12.2691 13.6614 15.0751 16.5087 17.9607 19.4298 20.9145 22.4138 23.9266 25.4518 26.9885 28.5358 30.0929 31.6590 33.2334 36.4044 39.6009 42.8188 10.4000 -28971.947593 -7.8354 34.1194 27.1433 26.3598 25.5762 24.7927 24.0091 23.2256 22.4421 21.6585 20.8750 20.0914 19.3079 4.4050 -1.4813 -2.2850 -1.4451 0.0000 1.9324 4.2605 6.9119 8.6335 9.8291 11.0597 12.3227 13.6158 14.9368 16.2837 17.6546 19.0478 20.4617 21.8949 23.3458 24.8132 26.2960 27.7930 29.3031 32.3591 35.4567 38.5898 10.8000 -28948.763500 30.9783 -18.9937 110.3319 113.4298 116.5276 119.6254 122.7233 125.8211 128.9189 132.0168 135.1146 138.2124 141.3103 54.2474 19.5833 4.9931 1.6466 0.0000 -0.3696 0.2392 1.6096 2.7288 3.5809 4.5093 5.5077 6.5702 7.6916 8.8671 10.0923 11.3634 12.6767 14.0290 15.4172 16.8385 18.2904 19.7705 21.2768 24.3597 27.5251 30.7606 11.2000 -28931.887652 18.3076 39.8887 -4.0449 -2.2141 -0.3834 1.4474 3.2781 5.1089 6.9397 8.7704 10.6012 12.4319 14.2627 1.5087 -3.0474 -2.9469 -1.7531 0.0000 2.2042 4.7754 7.6468 9.4912 10.7654 12.0721 13.4089 14.7738 16.1647 17.5796 19.0170 20.4750 21.9524 23.4476 24.9594 26.4865 28.0279 29.5825 31.1493 34.3160 37.5212 40.7592 11.6000 -28909.981491 -17.7075 9.7770 70.9401 69.1694 67.3986 65.6279 63.8571 62.0864 60.3156 58.5449 56.7741 55.0034 53.2327 21.8979 6.9649 0.8826 -0.0602 0.0000 0.8583 2.3580 4.3775 5.7982 6.8214 7.9001 9.0303 10.2080 11.4299 12.6926 13.9932 15.3290 16.6975 18.0962 19.5230 20.9759 22.4531 23.9528 25.4733 28.5710 31.7355 34.9573 12.0000 -28881.484083 39.0251 32.6255 -19.4144 -15.5119 -11.6094 -7.7069 -3.8044 0.0982 4.0007 7.9032 11.8057 15.7082 19.6107 4.9997 -1.0364 -2.0878 -1.3576 0.0000 1.8715 4.1672 6.8152 8.5483 9.7570 11.0051 12.2898 13.6087 14.9594 16.3399 17.7481 19.1822 20.6404 22.1212 23.6231 25.1445 26.6843 28.2411 29.8138 33.0026 36.2427 39.5271 12.4000 -28859.755419 16.6622 38.7421 -0.6538 1.0125 2.6787 4.3449 6.0111 7.6773 9.3436 11.0098 12.6760 14.3422 16.0084 2.2812 -2.6975 -2.8121 -1.6916 0.0000 2.1498 4.6706 7.4939 9.3099 10.5651 11.8529 13.1709 14.5168 15.8886 17.2845 18.7026 20.1413 21.5991 23.0747 24.5666 26.0739 27.5952 29.1295 30.6759 33.8013 36.9647 40.1603 12.8000 -28840.502181 33.8178 -18.9869 74.2485 77.6302 81.0120 84.3938 87.7756 91.1574 94.5391 97.9209 101.3027 104.6845 108.0663 45.8973 17.5021 4.6557 1.5758 0.0000 -0.4214 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