# 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 = 0.4" @ s2 legend "dH/d\xl\f{} vdw-lambda = 0.0" @ 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 -29045.973609 79.8439 -169.8430 -31.9376 -23.9532 -15.9688 -7.9844 0.0000 7.9844 15.9688 23.9532 31.9376 39.9220 47.9063 36.6861 33.1519 33.9675 35.4430 37.4406 39.8598 42.6217 45.6644 47.6036 48.9379 50.3027 51.6957 53.1148 54.5582 56.0241 57.5109 59.0170 60.5410 62.0817 63.6377 65.2081 66.7917 68.3875 69.9947 73.2395 76.5199 79.8303 0.4000 -29057.643201 46.0544 -104.8030 -18.4218 -13.8163 -9.2109 -4.6054 0.0000 4.6054 9.2109 13.8163 18.4218 23.0272 27.6327 21.8194 21.9021 25.0669 27.3631 29.9944 32.8888 35.9917 39.2609 41.2882 42.6634 44.0557 45.4637 46.8860 48.3216 49.7692 51.2279 52.6968 54.1749 55.6615 57.1559 58.6573 60.1651 61.6788 63.1979 66.2498 69.3172 72.3970 0.8000 -29068.552780 40.1920 -101.2750 -16.0768 -12.0576 -8.0384 -4.0192 0.0000 4.0192 8.0384 12.0576 16.0768 20.0960 24.1152 18.0781 17.4844 19.9397 21.9056 24.2281 26.8356 29.6726 32.6953 34.5834 35.8692 37.1746 38.4982 39.8385 41.1942 42.5641 43.9471 45.3422 46.7484 48.1648 49.5907 51.0252 52.4677 53.9175 55.3739 58.3045 61.2554 64.2229 1.2000 -29079.301728 38.9520 -115.6400 -15.5808 -11.6856 -7.7904 -3.8952 0.0000 3.8952 7.7904 11.6856 15.5808 19.4760 23.3712 16.5959 16.0291 18.8369 21.0454 23.6396 26.5410 29.6890 33.0363 35.1245 36.5456 37.9877 39.4491 40.9285 42.4243 43.9354 45.4604 46.9983 48.5481 50.1089 51.6796 53.2596 54.8481 56.4443 58.0476 61.2731 64.5200 67.7845 1.6000 -29082.831871 35.0581 -96.6232 -14.0232 -10.5174 -7.0116 -3.5058 0.0000 3.5058 7.0116 10.5174 14.0232 17.5291 21.0349 15.8698 16.4181 19.9896 22.4851 25.3179 28.4181 31.7322 35.2188 37.3795 38.8449 40.3284 41.8286 43.3440 44.8737 46.4163 47.9708 49.5364 51.1120 52.6969 54.2904 55.8916 57.4999 59.1147 60.7355 63.9926 67.2674 70.5563 2.0000 -29074.041103 30.5243 -112.6520 -12.2097 -9.1573 -6.1049 -3.0524 0.0000 3.0524 6.1049 9.1573 12.2097 15.2622 18.3146 11.7012 11.0639 13.6346 15.6791 18.0858 20.7803 23.7053 26.8164 28.7574 30.0783 31.4189 32.7775 34.1528 35.5434 36.9482 38.3660 39.7958 41.2366 42.6877 44.1480 45.6170 47.0939 48.5780 50.0687 53.0678 56.0869 59.1225 2.4000 -29055.881989 33.1647 -60.2043 -13.2659 -9.9494 -6.6329 -3.3165 0.0000 3.3165 6.6329 9.9494 13.2659 16.5823 19.8988 17.1160 18.5703 22.3459 24.7878 27.4950 30.4129 33.4995 36.7219 38.7096 40.0542 41.4130 42.7849 44.1687 45.5636 46.9685 48.3827 49.8055 51.2360 52.6736 54.1178 55.5679 57.0234 58.4839 59.9488 62.8902 65.8446 68.8092 2.8000 -29043.954379 49.3676 -56.4115 -19.7470 -14.8103 -9.8735 -4.9368 0.0000 4.9368 9.8735 14.8103 19.7470 24.6838 29.6206 27.2105 29.0392 33.1947 35.8279 38.7268 41.8365 45.1146 48.5281 50.6300 52.0507 53.4854 54.9330 56.3924 57.8626 59.3427 60.8320 62.3295 63.8347 65.3468 66.8651 68.3892 69.9185 71.4525 72.9907 76.0781 79.1775 82.2863 3.2000 -29025.489885 42.8720 -94.3330 -17.1488 -12.8616 -8.5744 -4.2872 0.0000 4.2872 8.5744 12.8616 17.1488 21.4360 25.7232 20.6959 21.2633 24.7872 27.2427 30.0276 33.0738 36.3290 39.7527 41.8742 43.3130 44.7694 46.2422 47.7300 49.2316 50.7460 52.2721 53.8090 55.3559 56.9118 58.4762 60.0482 61.6272 63.2127 64.8040 68.0022 71.2179 74.4477 3.6000 -29024.222172 38.7242 -92.3778 -15.4897 -11.6173 -7.7448 -3.8724 0.0000 3.8724 7.7448 11.6173 15.4897 19.3621 23.2345 18.1165 18.4666 21.8930 24.3588 27.1921 30.3215 33.6915 37.2580 39.4772 40.9857 42.5153 44.0645 45.6318 47.2159 48.8154 50.4293 52.0564 53.6958 55.3464 57.0074 58.6780 60.3574 62.0450 63.7399 67.1497 70.5821 74.0332 4.0000 -29020.568682 33.2402 -59.2476 -13.2961 -9.9721 -6.6480 -3.3240 0.0000 3.3240 6.6480 9.9721 13.2961 16.6201 19.9441 17.3970 19.1691 23.2216 25.7763 28.5784 31.5740 34.7219 37.9907 39.9995 41.3556 42.7239 44.1033 45.4929 46.8918 48.2990 49.7140 51.1359 52.5641 53.9981 55.4372 56.8810 58.3290 59.7808 61.2359 64.1547 67.0827 70.0174 4.4000 -29023.518179 27.7204 -99.9474 -11.0882 -8.3161 -5.5441 -2.7720 0.0000 2.7720 5.5441 8.3161 11.0882 13.8602 16.6323 11.0774 11.2124 14.3773 16.6700 19.2988 22.1930 25.2983 28.5729 30.6048 31.9837 33.3801 34.7927 36.2201 37.6610 39.1145 40.5794 42.0548 43.5399 45.0338 46.5358 48.0451 49.5612 51.0834 52.6111 55.6813 58.7679 61.8677 4.8000 -29035.778524 27.3025 -130.8180 -10.9210 -8.1908 -5.4605 -2.7303 0.0000 2.7303 5.4605 8.1908 10.9210 13.6513 16.3815 8.6500 7.6345 10.1104 12.1572 14.5848 17.3125 20.2790 23.4370 25.4080 26.7495 28.1110 29.4908 30.8876 32.2998 33.7264 35.1662 36.6181 38.0811 39.5544 41.0370 42.5283 44.0274 45.5338 47.0468 50.0903 53.1537 56.2334 5.2000 -29040.872902 37.3336 -58.9628 -14.9335 -11.2001 -7.4667 -3.7334 0.0000 3.7334 7.4667 11.2001 14.9335 18.6668 22.4002 19.7212 21.1750 24.8239 27.1592 29.7347 32.4986 35.4115 38.4430 40.3088 41.5694 42.8422 44.1260 45.4200 46.7233 48.0351 49.3546 50.6812 52.0143 53.3533 54.6976 56.0468 57.4005 58.7580 60.1192 62.8509 65.5928 68.3427 5.6000 -29048.384606 16.8937 -56.2345 -6.7575 -5.0681 -3.3787 -1.6894 0.0000 1.6894 3.3787 5.0681 6.7575 8.4469 10.1362 7.8010 9.7701 14.1093 16.8491 19.8639 23.0984 26.5100 30.0650 32.2554 33.7366 35.2328 36.7431 38.2662 39.8011 41.3469 42.9028 44.4678 46.0414 47.6226 49.2110 50.8059 52.4067 54.0130 55.6241 58.8592 62.1088 65.3697 6.0000 -29056.918667 30.0557 -65.8178 -12.0223 -9.0167 -6.0111 -3.0056 0.0000 3.0056 6.0111 9.0167 12.0223 15.0279 18.0334 15.2156 17.1853 21.6674 24.4896 27.5839 30.8912 34.3667 37.9756 40.1936 41.6911 43.2021 44.7255 46.2602 47.8052 49.3597 50.9227 52.4935 54.0715 55.6559 57.2461 58.8416 60.4418 62.0463 63.6546 66.8809 70.1176 73.3622 6.4000 -29067.409808 59.5428 -124.6730 -23.8171 -17.8628 -11.9086 -5.9543 0.0000 5.9543 11.9086 17.8628 23.8171 29.7714 35.7257 28.0964 26.7682 28.9015 30.8031 33.1090 35.7393 38.6321 41.7390 43.6894 45.0212 46.3759 47.7520 49.1477 50.5616 51.9925 53.4389 54.8998 56.3741 57.8607 59.3587 60.8673 62.3857 63.9130 65.4486 68.5419 71.6609 74.8013 6.8000 -29066.692590 37.2351 -63.4320 -14.8940 -11.1705 -7.4470 -3.7235 0.0000 3.7235 7.4470 11.1705 14.8940 18.6175 22.3411 19.5664 21.3135 25.4270 28.0311 30.8916 33.9531 37.1733 40.5197 42.5773 43.9668 45.3692 46.7833 48.2082 49.6428 51.0864 52.5381 53.9973 55.4632 56.9353 58.4129 59.8956 61.3828 62.8741 64.3690 67.3682 70.3775 73.3945 7.2000 -29056.663658 40.9292 -54.9375 -16.3717 -12.2787 -8.1858 -4.0929 0.0000 4.0929 8.1858 12.2787 16.3717 20.4646 24.5575 22.3484 24.4012 28.7607 31.4865 34.4722 37.6637 41.0193 44.5066 46.6513 48.0998 49.5620 51.0367 52.5229 54.0195 55.5258 57.0409 58.5640 60.0944 61.6315 63.1748 64.7235 66.2773 67.8355 69.3979 72.5330 75.6797 78.8352 7.6000 -29036.540094 35.4316 -85.0940 -14.1726 -10.6295 -7.0863 -3.5432 0.0000 3.5432 7.0863 10.6295 14.1726 17.7158 21.2590 16.7847 17.5027 21.0041 23.4109 26.1295 29.0951 32.2578 35.5789 37.6347 39.0280 40.4378 41.8628 43.3017 44.7535 46.2170 47.6914 49.1757 50.6691 52.1708 53.6801 55.1965 56.7191 58.2476 59.7813 62.8624 65.9590 69.0679 8.0000 -29028.312025 44.7403 -58.7166 -17.8961 -13.4221 -8.9481 -4.4740 0.0000 4.4740 8.9481 13.4221 17.8961 22.3702 26.8442 24.2971 26.0477 30.1069 32.6790 35.5080 38.5392 41.7311 45.0514 47.0943 48.4744 49.8678 51.2731 52.6896 54.1161 55.5518 56.9960 58.4478 59.9067 61.3719 62.8429 64.3192 65.8002 67.2855 68.7747 71.7628 74.7618 77.7689 8.4000 -29017.816483 52.9870 -133.3860 -21.1948 -15.8961 -10.5974 -5.2987 0.0000 5.2987 10.5974 15.8961 21.1948 26.4935 31.7922 23.7603 22.5570 25.0397 27.1590 29.6998 32.5770 35.7251 39.0927 41.2015 42.6394 44.1007 45.5837 47.0865 48.6078 50.1461 51.7001 53.2686 54.8505 56.4448 58.0506 59.6668 61.2926 62.9274 64.5703 67.8780 71.2107 74.5641 8.8000 -29002.935845 29.3253 -94.8724 -11.7301 -8.7976 -5.8651 -2.9325 0.0000 2.9325 5.8651 8.7976 11.7301 14.6627 17.5952 12.3463 12.5293 15.6039 17.8182 20.3522 23.1381 26.1241 29.2702 31.2213 32.5448 33.8849 35.2401 36.6092 37.9910 39.3846 40.7888 42.2029 43.6259 45.0572 46.4960 47.9416 49.3934 50.8510 52.3136 55.2524 58.2062 61.1721 9.2000 -28977.105381 48.6286 -91.5321 -19.4515 -14.5886 -9.7257 -4.8629 0.0000 4.8629 9.7257 14.5886 19.4515 24.3143 29.1772 24.1007 24.3872 27.6649 30.0328 32.7562 35.7658 39.0076 42.4391 44.5745 46.0261 47.4980 48.9889 50.4971 52.0215 53.5608 55.1140 56.6798 58.2575 59.8460 61.4446 63.0523 64.6686 66.2926 67.9239 71.2054 74.5087 77.8301 9.6000 -28957.661960 50.6947 -85.7866 -20.2779 -15.2084 -10.1389 -5.0695 0.0000 5.0695 10.1389 15.2084 20.2779 25.3473 30.4168 25.8804 26.5166 29.9208 32.2778 34.9474 37.8656 40.9830 44.2613 46.2926 47.6701 49.0646 50.4746 51.8990 53.3367 54.7865 56.2476 57.7189 59.1998 60.6894 62.1870 63.6920 65.2036 66.7214 68.2448 71.3063 74.3846 77.4764 10.0000 -28936.296200 32.2445 -91.3938 -12.8978 -9.6733 -6.4489 -3.2244 0.0000 3.2244 6.4489 9.6733 12.8978 16.1222 19.3467 14.2772 14.4321 17.3884 19.5293 21.9868 24.6958 27.6066 30.6805 32.5900 33.8866 35.2005 36.5302 37.8746 39.2324 40.6027 41.9844 43.3766 44.7786 46.1895 47.6087 49.0353 50.4690 51.9089 53.3547 56.2616 59.1861 62.1249 10.4000 -28932.896360 32.9244 -57.7070 -13.1697 -9.8773 -6.5849 -3.2924 0.0000 3.2924 6.5849 9.8773 13.1697 16.4622 19.7546 17.2649 19.1668 23.5581 26.3636 29.4664 32.8085 36.3443 40.0377 42.3172 43.8599 45.4194 46.9944 48.5836 50.1861 51.8007 53.4265 55.0626 56.7081 58.3623 60.0246 61.6941 63.3703 65.0525 66.7403 70.1305 73.5369 76.9565 10.8000 -28924.054674 48.9932 -77.3271 -19.5973 -14.6980 -9.7986 -4.8993 0.0000 4.8993 9.7986 14.6980 19.5973 24.4966 29.3959 25.3960 26.3367 30.0430 32.5698 35.4245 38.5429 41.8749 45.3811 47.5550 49.0299 50.5234 52.0342 53.5609 55.1023 56.6574 58.2250 59.8043 61.3942 62.9940 64.6029 66.2201 67.8450 69.4769 71.1153 74.4091 77.7225 81.0517 11.2000 -28924.451684 38.6409 -70.7408 -15.4564 -11.5923 -7.7282 -3.8641 0.0000 3.8641 7.7282 11.5923 15.4564 19.3205 23.1846 19.9607 21.5695 25.6731 28.2964 31.1857 34.2826 37.5429 40.9327 43.0174 44.4255 45.8466 47.2797 48.7236 50.1776 51.6406 53.1119 54.5908 56.0765 57.5684 59.0659 60.5685 62.0758 63.5871 65.1021 68.1415 71.1911 74.2484 11.6000 -28927.001534 49.5601 -110.4740 -19.8240 -14.8680 -9.9120 -4.9560 0.0000 4.9560 9.9120 14.8680 19.8240 24.7800 29.7361 23.3197 22.8991 25.6994 27.8553 30.3682 33.1622 36.1792 39.3743 41.3620 42.7124 44.0812 45.4668 46.8679 48.2830 49.7112 51.1512 52.6021 54.0629 55.5329 57.0111 58.4969 59.9897 61.4887 62.9934 66.0177 69.0587 72.1130 12.0000 -28941.552108 38.5955 -106.8920 -15.4382 -11.5787 -7.7191 -3.8596 0.0000 3.8596 7.7191 11.5787 15.4382 19.2978 23.1573 16.9577 16.5441 19.2706 21.3862 23.8646 26.6333 29.6364 32.8300 34.8228 36.1793 37.5560 38.9516 40.3646 41.7936 43.2374 44.6950 46.1652 47.6471 49.1398 50.6425 52.1543 53.6745 55.2025 56.7376 59.8268 62.9377 66.0666 12.4000 -28958.923746 42.6371 -62.9727 -17.0549 -12.7911 -8.5274 -4.2637 0.0000 4.2637 8.5274 12.7911 17.0549 21.3186 25.5823 22.7299 24.3224 28.3020 30.8541 33.6731 36.7030 39.9010 43.2337 45.2868 46.6748 48.0768 49.4916 50.9181 52.3554 53.8026 55.2588 56.7233 58.1954 59.6745 61.1598 62.6509 64.1472 65.6482 67.1535 70.1753 73.2093 76.2530 12.8000 -28973.835853 34.8732 -81.3039 -13.9493 -10.4620 -6.9746 -3.4873 0.0000 3.4873 6.9746 10.4620 13.9493 17.4366 20.9239 16.9930 18.2794 22.2222 24.7969 27.6511 30.7226 33.9648 37.3420 39.4212 40.8263 42.2451 43.6762 45.1187 46.5716 48.0338 49.5047 50.9834 52.4693 53.9616 55.4597 56.9631 58.4713 59.9838 61.5001 64.5427 67.5959 70.6572 13.2000 -28987.942390 42.4879 -72.0104 -16.9952 -12.7464 -8.4976 -4.2488 0.0000 4.2488 8.4976 12.7464 16.9952 21.2440 25.4928 21.8469 22.8452 26.3839 28.7598 31.4263 34.3240 37.4070 40.6394 42.6386 43.9929 45.3629 46.7473 48.1449 49.5548 50.9758 52.4072 53.8480 55.2975 56.7549 58.2197 59.6911 61.1685 62.6515 64.1395 67.1287 70.1327 73.1484 13.6000 -29000.969203 32.4950 -70.1300 -12.9980 -9.7485 -6.4990 -3.2495 0.0000 3.2495 6.4990 9.7485 12.9980 16.2475 19.4970 16.2098 17.6232 21.4909 23.9935 26.7635 29.7438 32.8908 36.1710 38.1919 39.5582 40.9382 42.3307 43.7348 45.1494 46.5737 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