# 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 = 0.75" @ s3 legend "\xD\f{}H \xl\f{} to (1, 0.65)" @ s4 legend "\xD\f{}H \xl\f{} to (1, 0.75)" @ s5 legend "\xD\f{}H \xl\f{} to (1, 0.85)" 0.0000 -28929.454017 79.8439 76.2044 -7.3747 0.0000 7.8113 1.0000 -28966.892448 8.9546 -11.9863 4.0172 0.0000 0.8451 2.0000 -28986.454685 14.6607 -45.7986 8.3204 0.0000 -1.8873 3.0000 -29019.710613 31.4752 42.6402 -3.0968 0.0000 5.1534 4.0000 -29045.638929 57.9173 -37.8294 7.5143 0.0000 -1.1321 5.0000 -29025.947383 7.6166 -32.8282 6.7040 0.0000 -0.8572 6.0000 -28978.626087 7.7268 26.8715 -1.0604 0.0000 3.9029 7.0000 -28910.622864 43.2561 -60.4434 10.6160 0.0000 -2.8070 8.0000 -28820.714898 109.5910 -77.3237 12.8316 0.0000 -4.1552 9.0000 -28740.917280 -1078.2400 -211.8230 31.1596 0.0000 -14.2404 10.0000 -28694.198282 30.8002 4.7898 1.9180 0.0000 2.2596 11.0000 -28746.262085 -157.8390 -35.0165 7.3178 0.0000 -0.7823 12.0000 -28875.811280 -248.9270 -13.1743 4.4192 0.0000 0.9251 13.0000 -28998.872775 59.0075 5.7994 1.8227 0.0000 2.3117 14.0000 -29099.910329 -2.9859 -71.7736 12.0555 0.0000 -3.7137 15.0000 -29177.070758 7.5492 13.6681 0.6435 0.0000 2.8304 16.0000 -29219.786930 45.4171 13.1000 0.8431 0.0000 2.8906 17.0000 -29190.407132 -5.3482 -12.7171 4.3346 0.0000 0.9345 18.0000 -29099.552903 18.4574 10.5723 0.9862 0.0000 2.5410 19.0000 -29024.011915 31.2521 -4.2782 3.0480 0.0000 1.4301 20.0000 -28993.515988 3.8296 -31.4574 6.6215 0.0000 -0.5969 21.0000 -28983.154174 69.1205 -68.0473 11.7269 0.0000 -3.3326 22.0000 -28972.375652 -74.7648 -47.8311 8.8562 0.0000 -1.8790 23.0000 -28995.826230 40.2561 -31.8295 6.8262 0.0000 -0.5301 24.0000 -29010.764971 83.7133 -25.1874 6.1011 0.0000 0.0629 25.0000 -28985.352390 147.0840 -27.9742 6.3126 0.0000 -0.3110 26.0000 -28952.183726 -80.4831 -42.9001 8.2996 0.0000 -1.4863 27.0000 -28926.952212 7.8612 2.6253 2.2371 0.0000 2.0409 28.0000 -28903.745686 26.7090 13.2920 0.7952 0.0000 2.8660 29.0000 -28866.027437 316.7120 -74.9111 12.5561 0.0000 -3.8964 30.0000 -28868.688024 2.2484 -98.1947 15.5759 0.0000 -5.7464 31.0000 -28911.453982 22.5192 -19.9049 5.4060 0.0000 0.4811 32.0000 -28984.946444 133.8160 -70.9403 11.9753 0.0000 -3.6100 33.0000 -29042.105505 -327.2840 -143.7090 21.7402 0.0000 -9.2290 34.0000 -29045.874855 94.1541 -89.8015 14.6404 0.0000 -4.9996 35.0000 -29006.752321 -21.4078 -174.3360 25.7094 0.0000 -11.6481 36.0000 -28969.163492 6.8900 -51.3471 9.4842 0.0000 -2.0631 37.0000 -28937.532876 -15.6997 -23.5579 5.7815 0.0000 0.1296 38.0000 -28962.369394 21.1230 -46.4711 8.7514 0.0000 -1.7299 39.0000 -28998.491067 59.8386 -38.6683 7.8143 0.0000 -1.0535 40.0000 -29023.094858 -41.5734 3.8590 2.0464 0.0000 2.1538 41.0000 -29021.726997 177.5740 -208.0840 30.6689 0.0000 -13.9680 42.0000 -28992.704566 -258.5520 -162.1760 24.3442 0.0000 -10.5329 43.0000 -28934.085176 -1.4682 -65.8524 11.3791 0.0000 -3.1414 44.0000 -28867.756050 -79.0976 -28.7388 6.3162 0.0000 -0.3929 45.0000 -28850.666753 -19.5392 -54.5575 9.7901 0.0000 -2.2871 46.0000 -28908.270934 133.5690 -61.0277 11.0737 0.0000 -2.6219 47.0000 -29027.723976 -50.6995 -146.6760 22.1676 0.0000 -9.4098 48.0000 -29178.930707 159.0390 -189.7440 28.2335 0.0000 -12.5336 49.0000 -29269.653711 52.2383 -153.8520 23.2281 0.0000 -9.9612 50.0000 -29285.167692 15.8961 -98.3968 15.5136 0.0000 -5.7419 51.0000 -29195.403752 42.5510 -85.1899 14.0654 0.0000 -4.6400 52.0000 -29059.623252 61.4984 -99.6347 16.2357 0.0000 -5.5724 53.0000 -28895.508717 50.5472 -59.5279 10.4308 0.0000 -2.7161 54.0000 -28772.710215 -2.5173 -20.9717 5.1789 0.0000 0.1663 55.0000 -28733.921491 -3.8169 8.8228 1.5096 0.0000 2.6307 56.0000 -28791.515777 -303.8380 -76.1593 12.8936 0.0000 -3.9002 57.0000 -28909.811602 30.2468 44.8969 -3.2044 0.0000 5.4497 58.0000 -29050.248734 -142.0630 -101.9150 16.0918 0.0000 -6.0046 59.0000 -29201.171290 -18.1520 -159.1500 24.1141 0.0000 -10.2173 60.0000 -29316.206387 -496.4690 -82.9806 13.8839 0.0000 -4.3769 61.0000 -29345.843555 67.8596 -61.9762 11.0828 0.0000 -2.7407 62.0000 -29257.680957 3.1875 -26.3136 6.0316 0.0000 -0.1868 63.0000 -29074.404922 31.4305 -81.3679 13.3552 0.0000 -4.4706 64.0000 -28873.118029 466.8890 -115.8570 17.7253 0.0000 -7.1705 65.0000 -28686.507102 68.8135 -57.0937 10.2421 0.0000 -2.4688 66.0000 -28611.872244 18.4308 3.3678 2.2839 0.0000 2.2237 67.0000 -28628.448323 101.3970 -68.1638 11.5361 0.0000 -3.4160 68.0000 -28729.874156 45.5338 -85.7351 14.0649 0.0000 -4.6891 69.0000 -28903.774233 -51.6709 -11.4776 3.9357 0.0000 0.8938 70.0000 -29112.607357 115.6990 -170.4060 25.5561 0.0000 -11.1386 71.0000 -29257.839372 -162.1230 -202.1030 29.4834 0.0000 -13.7147 72.0000 -29315.590186 -218.1930 -114.9250 18.0610 0.0000 -6.9179 73.0000 -29285.476131 -849.3450 -44.1193 8.8230 0.0000 -1.3015 74.0000 -29156.517908 132.2790 -117.5030 18.4894 0.0000 -7.0107 75.0000 -28998.814347 -107.0840 -52.8965 9.8898 0.0000 -2.0228 76.0000 -28837.127926 47.2168 -39.1445 7.9939 0.0000 -1.0119 77.0000 -28711.507021 -18.6838 -75.5081 12.7369 0.0000 -3.8389 78.0000 -28673.481221 -92.7978 -132.1700 20.4899 0.0000 -8.1177 79.0000 -28760.875061 25.8778 -104.4310 16.4567 0.0000 -6.1533 80.0000 -28934.074251 63.2922 -74.4991 12.5620 0.0000 -3.7909 81.0000 -29114.790767 -53.8330 -87.0616 13.9334 0.0000 -4.9670 82.0000 -29229.909825 -113.6630 -161.1490 24.3709 0.0000 -10.3799 83.0000 -29280.279751 28.7035 -125.4020 19.3919 0.0000 -7.7630 84.0000 -29257.266531 -5.6946 -51.9425 9.4654 0.0000 -2.1545 85.0000 -29135.517061 -31.3918 -38.9498 7.7489 0.0000 -1.1591 86.0000 -28949.825943 -195.1070 -52.1748 9.5466 0.0000 -2.1186 87.0000 -28760.298699 280.6280 -150.0790 22.8236 0.0000 -9.5518 88.0000 -28634.551881 2.3527 -118.3410 18.5390 0.0000 -7.1522 89.0000 -28623.074186 -16.4728 5.6475 1.6424 0.0000 2.1412 90.0000 -28711.726789 102.1960 -49.9407 9.3521 0.0000 -1.8701 91.0000 -28873.109615 12.9245 -26.1432 6.1161 0.0000 -0.1004 92.0000 -29074.768654 31.8323 -120.6400 18.7210 0.0000 -7.3685 93.0000 -29218.725466 379.6220 -135.8170 20.9230 0.0000 -8.4482 94.0000 -29281.230248 81.9554 -16.1947 4.8216 0.0000 0.7004 95.0000 -29241.605158 58.8091 -121.0820 18.7345 0.0000 -7.3901 96.0000 -29143.753305 8.3143 -85.4664 13.8993 0.0000 -4.7109 97.0000 -29015.187754 50.0087 -84.3742 13.8699 0.0000 -4.5844 98.0000 -28904.114886 536.8320 -111.8350 17.5439 0.0000 -6.7568 99.0000 -28824.354860 -20.1181 -109.3390 17.1545 0.0000 -6.5160 100.0000 -28828.564711 240.9130 -131.3400 20.0314 0.0000 -8.3039 101.0000 -28874.404745 20.4227 -58.3058 10.4321 0.0000 -2.5676 102.0000 -28921.588200 1210.9100 -118.7560 18.6356 0.0000 -7.1514 103.0000 -28989.599120 8.2525 -18.6142 5.0744 0.0000 0.4628 104.0000 -29028.623546 -56.4389 -169.8710 25.2590 0.0000 -11.1786 105.0000 -29025.131734 -707.0490 -221.8570 32.4577 0.0000 -15.0735 106.0000 -28996.620978 -139.9210 -105.7000 16.6173 0.0000 -6.3443 107.0000 -28990.639122 32.6159 31.4135 -1.5706 0.0000 4.2648 108.0000 -28989.221051 -86.2308 -32.0912 6.9129 0.0000 -0.5119 109.0000 -28963.542298 24.8461 -17.2611 4.9467 0.0000 0.6123 110.0000 -28913.722137 -11.0484 -64.8439 11.2629 0.0000 -3.0218 111.0000 -28893.395030 3.4027 -13.3270 4.3008 0.0000 0.8292 112.0000 -28902.400594 -10.9636 -15.3575 4.5579 0.0000 0.6554 113.0000 -28953.501993 -33.6897 -3.8480 2.9959 0.0000 1.5254 114.0000 -28985.035514 151.8200 -74.6366 12.4932 0.0000 -3.8927 115.0000 -28962.295421 17.6158 -96.3526 15.4929 0.0000 -5.4620 116.0000 -28947.386486 -190.7890 -181.9020 27.0502 0.0000 -12.0353 117.0000 -28919.395588 361.5510 -130.7830 19.9683 0.0000 -8.2212 118.0000 -28870.641741 3.9630 -100.6170 16.1779 0.0000 -5.7568 119.0000 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135.0000 -29133.914422 124.5730 -124.9880 19.1914 0.0000 -7.7497 136.0000 -29156.397949 60.2442 -37.8818 7.6172 0.0000 -1.0270 137.0000 -29110.220294 35.1627 -137.5040 20.9661 0.0000 -8.6928 138.0000 -29052.772878 71.0357 -102.2290 15.9117 0.0000 -6.2124 139.0000 -28977.700337 76.6936 -152.6000 22.9018 0.0000 -9.9540 140.0000 -28926.819901 2527.1500 -173.1820 25.7328 0.0000 -11.4607 141.0000 -28869.816982 -92.4287 -47.1323 8.9634 0.0000 -1.7045 142.0000 -28845.120347 -8.1949 -70.7873 11.8717 0.0000 -3.6147 143.0000 -28833.496476 -324.0100 -82.4170 13.5324 0.0000 -4.4758 144.0000 -28800.467188 -14.1943 -6.1649 3.1186 0.0000 1.1753 145.0000 -28808.619716 8.7557 2.9822 2.1829 0.0000 2.0863 146.0000 -28862.846676 180.4810 10.8039 1.3352 0.0000 2.8311 147.0000 -28943.890153 22.6303 -73.0763 12.3470 0.0000 -3.7375 148.0000 -29011.813193 189.9780 -108.1380 17.0402 0.0000 -6.4628 149.0000 -29048.177911 52.5395 -50.3202 9.0618 0.0000 -2.0882 150.0000 -29058.717586 11.5419 -64.2933 10.9377 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