# 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 = 0.58" @ 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 -28948.330732 79.8439 65.9184 -79.5411 -71.5567 -63.5723 -55.5879 -47.6036 -39.6192 -31.6348 -23.6504 -15.6660 -7.6816 0.3028 -10.9174 -14.4517 -13.6360 -12.1606 -10.1629 -7.7438 -4.9818 -1.9392 0.0000 1.3344 2.6992 4.0921 5.5113 6.9547 8.4206 9.9073 11.4134 12.9374 14.4781 16.0342 17.6046 19.1881 20.7840 22.3911 25.6359 28.9163 32.2268 0.4000 -28955.925075 14.1257 44.6190 55.7831 57.1957 58.6082 60.0208 61.4334 62.8459 64.2585 65.6711 67.0836 68.4962 69.9088 26.4645 6.3624 -2.2447 -3.9690 -4.5018 -4.1055 -2.9758 -1.2610 0.0000 0.9245 1.9099 2.9512 4.0443 5.1849 6.3695 7.5948 8.8576 10.1551 11.4846 12.8439 14.2306 15.6428 17.0785 18.5360 21.5098 24.5528 27.6547 0.8000 -28969.104978 26.7431 29.8294 106.3524 109.0267 111.7011 114.3754 117.0497 119.7240 122.3983 125.0726 127.7469 130.4212 133.0955 58.0793 23.1965 6.6329 2.2990 -0.2512 -1.4276 -1.5302 -0.7833 0.0000 0.6427 1.3728 2.1830 3.0671 4.0193 5.0341 6.1068 7.2330 8.4085 9.6297 10.8931 12.1956 13.5342 14.9063 16.3094 19.1996 22.1884 25.2618 1.2000 -28989.453185 7.7378 17.8769 332.2178 332.9916 333.7654 334.5391 335.3129 336.0867 336.8605 337.6343 338.4081 339.1818 339.9556 111.8210 44.1272 15.9021 8.4553 3.7161 0.9637 -0.2900 -0.3886 0.0000 0.4184 0.9513 1.5892 2.3232 3.1455 4.0489 5.0269 6.0736 7.1838 8.3524 9.5750 10.8476 12.1663 13.5277 14.9286 17.8375 20.8722 24.0147 1.6000 -29023.695955 7.8557 8.2741 196.2634 197.0490 197.8346 198.6202 199.4057 200.1913 200.9769 201.7624 202.5480 203.3336 204.1192 99.3721 46.6694 19.3892 11.3770 5.9346 2.4792 0.5802 -0.0863 0.0000 0.2324 0.5915 1.0669 1.6493 2.3304 3.1023 3.9581 4.8913 5.8961 6.9669 8.0989 9.2875 10.5285 11.8180 13.1524 15.9431 18.8771 21.9341 2.0000 -29055.319049 21.4320 -5.0854 901.9905 904.1337 906.2769 908.4201 910.5634 912.7066 914.8498 916.9930 919.1362 921.2794 923.4226 237.3098 87.9590 33.9119 20.1289 11.1273 5.4075 2.0256 0.3594 0.0000 -0.0176 0.1220 0.4035 0.8136 1.3403 1.9730 2.7023 3.5197 4.4175 5.3890 6.4279 7.5286 8.6861 9.8958 11.1535 13.7978 16.5923 19.5143 2.4000 -29090.284420 28.0080 32.5540 59.8707 62.6715 65.4723 68.2731 71.0739 73.8747 76.6755 79.4763 82.2771 85.0779 87.8787 39.8176 15.3255 3.2825 0.1817 -1.5307 -2.1413 -1.8682 -0.8800 0.0000 0.6913 1.4589 2.2971 3.2007 4.1650 5.1855 6.2581 7.3791 8.5451 9.7529 10.9994 12.2821 13.5983 14.9457 16.3221 19.1539 22.0792 25.0850 2.8000 -29113.849960 -12.2150 13.4205 210.7469 209.5254 208.3039 207.0824 205.8609 204.6394 203.4179 202.1964 200.9749 199.7534 198.5319 92.4425 41.7609 16.4474 9.2269 4.4454 1.5314 0.0683 -0.2541 0.0000 0.3297 0.7752 1.3268 1.9759 2.7145 3.5356 4.4326 5.3995 6.4308 7.5217 8.6675 9.8640 11.1074 12.3941 13.7209 16.4829 19.3719 22.3695 3.2000 -29131.384267 33.2722 47.0934 71.8501 75.1773 78.5045 81.8318 85.1590 88.4862 91.8134 95.1407 98.4679 101.7951 105.1223 35.0079 8.4832 -1.9555 -4.0057 -4.6790 -4.3098 -3.1358 -1.3306 0.0000 0.9758 2.0157 3.1143 4.2671 5.4695 6.7176 8.0079 9.3370 10.7019 12.0999 13.5285 14.9852 16.4680 17.9748 19.5038 22.6218 25.8099 29.0577 3.6000 -29138.298629 31.3247 7.8775 206.9814 210.1138 213.2463 216.3788 219.5113 222.6437 225.7762 228.9087 232.0412 235.1736 238.3061 103.0714 45.7154 18.3720 10.6462 5.4883 2.2605 0.5111 -0.0883 0.0000 0.2186 0.5521 0.9910 1.5263 2.1503 2.8556 3.6358 4.4849 5.3974 6.3686 7.3938 8.4688 9.5900 10.7538 11.9570 14.4700 17.1081 19.8534 4.0000 -29134.824180 28.4658 -13.0567 19783.6899 19786.5365 19789.3831 19792.2296 19795.0762 19797.9228 19800.7694 19803.6160 19806.4625 19809.3091 19812.1557 413.1358 119.9686 44.0687 26.1869 14.6940 7.3877 2.9736 0.6370 0.0000 -0.1617 -0.1382 0.0520 0.3927 0.8694 1.4694 2.1815 2.9955 3.9024 4.8941 5.9633 7.1035 8.3086 9.5733 10.8928 13.6784 16.6342 19.7343 4.4000 -29127.232027 7.7101 14.5885 311.2045 311.9755 312.7465 313.5175 314.2885 315.0595 315.8305 316.6015 317.3725 318.1435 318.9145 116.9860 47.0598 17.2065 9.3358 4.3191 1.3707 -0.0424 -0.2929 0.0000 0.3510 0.8130 1.3759 2.0306 2.7690 3.5836 4.4680 5.4161 6.4226 7.4826 8.5917 9.7459 10.9415 12.1751 13.4437 16.0749 18.8154 21.6485 4.8000 -29119.361663 1.3449 20.0271 162.9411 163.0755 163.2100 163.3445 163.4790 163.6135 163.7480 163.8825 164.0170 164.1514 164.2859 76.8165 34.0870 12.6159 6.5621 2.6490 0.3960 -0.5525 -0.4638 0.0000 0.4573 1.0220 1.6855 2.4402 3.2789 4.1951 5.1831 6.2373 7.3529 8.5252 9.7500 11.0236 12.3422 13.7027 15.1020 18.0060 21.0340 24.1686 5.2000 -29108.518880 19.8364 48.4614 27.3130 29.2966 31.2803 33.2639 35.2475 37.2312 39.2148 41.1985 43.1821 45.1658 47.1494 15.8484 1.0737 -4.8761 -5.7791 -5.6994 -4.8426 -3.3648 -1.3868 0.0000 0.9971 2.0470 3.1456 4.2892 5.4745 6.6982 7.9575 9.2497 10.5725 11.9234 13.3004 14.7017 16.1253 17.5697 19.0332 22.0122 25.0520 28.1437 5.6000 -29101.914656 22.2894 51.8647 2.7370 4.9660 7.1949 9.4238 11.6528 13.8817 16.1107 18.3396 20.5685 22.7975 25.0264 4.8607 -4.4598 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6976.6954 6977.9377 6979.1800 6980.4223 296.5101 80.7860 26.4562 14.3804 7.0368 2.7577 0.5720 -0.1252 0.0000 0.2692 0.6688 1.1854 1.8072 2.5240 3.3265 4.2068 5.1577 6.1727 7.2461 8.3728 9.5481 10.7679 12.0284 13.3261 16.0212 18.8313 21.7385 7.2000 -29060.222886 -10.9634 -24.2541 4520.1222 4519.0259 4517.9295 4516.8332 4515.7369 4514.6405 4513.5442 4512.4478 4511.3515 4510.2551 4509.1588 459.6038 147.4172 55.0795 33.0390 18.8508 9.7701 4.1645 1.0083 0.0000 -0.3721 -0.5350 -0.5112 -0.3202 0.0208 0.4966 1.0940 1.8010 2.6074 3.5037 4.4816 5.5337 6.6534 7.8345 9.0717 11.6954 14.4904 17.4289 7.6000 -29027.756443 3.0732 45.8936 56.0922 56.3995 56.7069 57.0142 57.3215 57.6288 57.9361 58.2434 58.5507 58.8581 59.1654 21.5010 4.0095 -3.3332 -4.6878 -4.9578 -4.3747 -3.1123 -1.3036 0.0000 0.9483 1.9543 3.0136 4.1222 5.2763 6.4727 7.7081 8.9797 10.2848 11.6211 12.9863 14.3782 15.7949 17.2347 18.6959 21.6763 24.7249 27.8322 8.0000 -28998.484775 4.6585 16.7794 459.3864 459.8522 460.3181 460.7839 461.2498 461.7156 462.1815 462.6473 463.1132 463.5790 464.0449 133.3267 50.4879 18.0104 9.6532 4.3723 1.2983 -0.1432 -0.3489 0.0000 0.3989 0.9166 1.5425 2.2670 3.0815 3.9783 4.9504 5.9916 7.0962 8.2589 9.4752 10.7407 12.0514 13.4039 14.7949 17.6804 20.6866 23.7955 8.4000 -28972.651739 -15.2737 -2.1467 868.0700 866.5426 865.0152 863.4878 861.9605 860.4331 858.9057 857.3784 855.8510 854.3236 852.7962 225.7054 84.4911 32.3438 19.0234 10.3632 4.9127 1.7506 0.2659 0.0000 0.0389 0.2307 0.5602 1.0143 1.5812 2.2506 3.0130 3.8602 4.7847 5.7797 6.8393 7.9580 9.1307 10.3531 11.6210 14.2788 17.0781 19.9972 8.8000 -28945.964643 23.2275 -79.6367 1282.8106 1285.1334 1287.4561 1289.7789 1292.1016 1294.4244 1296.7471 1299.0699 1301.3926 1303.7154 1306.0381 427.2419 182.7635 81.6611 53.2653 33.2790 19.1991 9.3986 2.7769 0.0000 -1.4347 -2.5736 -3.4450 -4.0737 -4.4818 -4.6893 -4.7138 -4.5712 -4.2758 -3.8405 -3.2771 -2.5959 -1.8067 -0.9181 0.0620 2.2682 4.7613 7.4987 9.2000 -28931.805549 8.1200 39.0120 85.3368 86.1488 86.9608 87.7728 88.5848 89.3968 90.2088 91.0208 91.8328 92.6448 93.4568 40.9227 14.8203 2.3112 -0.7929 -2.4078 -2.8442 -2.3371 -1.0675 0.0000 0.8230 1.7272 2.7066 3.7555 4.8689 6.0420 7.2705 8.5504 9.8781 11.2501 12.6634 14.1149 15.6019 17.1221 18.6729 21.8584 25.1426 28.5121 9.6000 -28921.592733 36.9519 12.6723 212.3128 216.0080 219.7032 223.3984 227.0936 230.7887 234.4839 238.1791 241.8743 245.5695 249.2647 104.5366 45.2199 17.5250 9.8342 4.7834 1.7117 0.1533 -0.2288 0.0000 0.3158 0.7493 1.2904 1.9302 2.6607 3.4744 4.3647 5.3255 6.3513 7.4371 8.5782 9.7704 11.0098 12.2928 13.6162 16.3722 19.2562 22.2500 10.0000 -28911.935354 -15.4881 36.5759 147.1003 145.5515 144.0027 142.4539 140.9051 139.3563 137.8075 136.2587 134.7099 133.1611 131.6123 54.9249 20.3330 4.5144 0.5839 -1.5679 -2.3581 -2.0900 -0.9885 0.0000 0.7765 1.6379 2.5772 3.5882 4.6652 5.8028 6.9964 8.2415 9.5342 10.8709 12.2481 13.6629 15.1123 16.5938 18.1049 21.2073 24.4035 27.6800 10.4000 -28906.352373 21.6508 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11.6000 -28899.783602 6.4204 22.2934 153.2676 153.9096 154.5517 155.1937 155.8358 156.4778 157.1198 157.7619 158.4039 159.0459 159.6880 72.8652 31.4304 11.0705 5.4525 1.8972 -0.0696 -0.7954 -0.5401 0.0000 0.4991 1.0989 1.7912 2.5686 3.4244 4.3525 5.3472 6.4035 7.5167 8.6824 9.8968 11.1561 12.4570 13.7965 15.1717 18.0188 20.9796 24.0380 12.0000 -28923.385156 11.8676 52.4071 37.7976 38.9843 40.1711 41.3579 42.5446 43.7314 44.9181 46.1049 47.2917 48.4784 49.6652 13.7404 -1.2382 -6.5300 -7.0664 -6.6424 -5.4753 -3.7248 -1.5112 0.0000 1.0734 2.1945 3.3596 4.5651 5.8078 7.0848 8.3934 9.7313 11.0960 12.4857 13.8982 15.3320 16.7854 18.2568 19.7449 22.7660 25.8395 28.9575 12.4000 -28955.768364 -4.7991 -61.6671 2934.6665 2934.1866 2933.7067 2933.2268 2932.7469 2932.2670 2931.7871 2931.3072 2930.8273 2930.3474 2929.8675 472.4476 175.1446 73.1453 46.5280 28.4052 16.0142 7.6476 2.1953 0.0000 -1.0934 -1.9263 -2.5247 -2.9119 -3.1082 -3.1317 -2.9983 -2.7224 -2.3169 -1.7931 -1.1614 -0.4310 0.3896 1.2929 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