# 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 = 0.65" @ s3 legend "\xD\f{}H \xl\f{} to (1, 0.5)" @ s4 legend "\xD\f{}H \xl\f{} to (1, 0.65)" @ s5 legend "\xD\f{}H \xl\f{} to (1, 0.75)" 0.0000 -28893.992134 79.8439 70.9609 -9.7804 0.0000 7.3747 1.0000 -28904.856221 20.4929 -7.4462 8.1436 0.0000 1.2895 2.0000 -28915.868277 54.5872 -53.3248 19.1145 0.0000 -2.3344 3.0000 -28928.713096 -8.5705 -10.6194 8.2047 0.0000 0.7587 4.0000 -28952.712115 11.5803 38.3902 -3.0219 0.0000 4.6601 5.0000 -28993.911816 45.6593 -102.0360 30.6174 0.0000 -6.0467 6.0000 -29053.607685 39.8154 -70.2639 22.2509 0.0000 -3.7367 7.0000 -29120.522290 5.1280 -6.9219 8.5560 0.0000 1.4152 8.0000 -29128.614276 19.8803 19.1295 2.4471 0.0000 3.4359 9.0000 -29086.579848 -12.2780 6.3752 4.9848 0.0000 2.3828 10.0000 -29033.014405 8.8543 8.4555 4.5649 0.0000 2.5526 11.0000 -28954.732236 9.7248 4.3586 4.8861 0.0000 2.1373 12.0000 -28852.155403 29.0144 29.3052 -0.8645 0.0000 4.0146 13.0000 -28765.466608 -10.1905 9.3721 4.0607 0.0000 2.4709 14.0000 -28728.492042 26.2074 -19.3041 10.9261 0.0000 0.2294 15.0000 -28745.820830 158.5040 -42.2663 16.9749 0.0000 -1.4519 16.0000 -28818.623039 17.6314 17.1425 2.2623 0.0000 3.1324 17.0000 -28926.787479 20.2975 -31.6959 13.8261 0.0000 -0.5963 18.0000 -29051.166540 33.9126 9.6398 4.7962 0.0000 2.7024 19.0000 -29140.147810 8.6311 -126.2610 36.2626 0.0000 -7.9107 20.0000 -29207.326622 -28.8269 -113.6960 32.8486 0.0000 -7.0314 21.0000 -29216.155005 9.6054 2.1064 5.1616 0.0000 1.8720 22.0000 -29202.947506 -6.7049 -18.2901 9.7118 0.0000 0.2292 23.0000 -29122.917281 9.5373 25.2827 0.3850 0.0000 3.7985 24.0000 -29019.951378 21.3710 48.3240 -4.6285 0.0000 5.6115 25.0000 -28924.175060 27.6637 -46.8663 17.5652 0.0000 -1.7593 26.0000 -28845.654955 10.0520 -3.4136 7.0483 0.0000 1.5060 27.0000 -28842.316865 31.7310 -74.5323 22.9050 0.0000 -4.1071 28.0000 -28875.402702 31.9423 43.4378 -3.9547 0.0000 5.1176 29.0000 -28938.495192 5.9866 21.6326 0.5494 0.0000 3.3063 30.0000 -29019.644451 -8.4052 27.6456 -0.7809 0.0000 3.8061 31.0000 -29096.370539 36.2676 -69.9338 23.2532 0.0000 -3.6122 32.0000 -29162.285726 27.3569 -10.9684 8.0489 0.0000 0.7724 33.0000 -29192.548379 11.5387 19.4286 1.4918 0.0000 3.2324 34.0000 -29180.365694 67.4019 -59.8150 20.1926 0.0000 -2.8045 35.0000 -29121.397493 17.3863 -60.5759 19.4877 0.0000 -3.0190 36.0000 -28996.849203 -2.8892 10.2518 3.8618 0.0000 2.6063 37.0000 -28872.987896 -1.3054 -68.8334 22.3852 0.0000 -3.5969 38.0000 -28762.986965 -16.7201 29.9560 -0.8805 0.0000 4.1337 39.0000 -28722.153077 7.9719 -0.4257 5.8597 0.0000 1.7265 40.0000 -28739.752912 -214.5240 11.9211 2.7985 0.0000 2.5614 41.0000 -28802.388149 11.1051 5.5622 4.2406 0.0000 2.0427 42.0000 -28897.973449 -39.5587 14.3183 2.8749 0.0000 2.8821 43.0000 -29017.175783 11.1973 12.3191 3.2380 0.0000 2.7045 44.0000 -29093.840978 56.5524 -60.0127 20.8687 0.0000 -2.7640 45.0000 -29135.711965 -20.5193 -1.2278 6.9941 0.0000 1.7752 46.0000 -29142.545532 9.4663 -21.0802 11.2351 0.0000 0.1992 47.0000 -29147.961301 6.0574 -123.8490 35.3874 0.0000 -7.7583 48.0000 -29136.105539 65.3853 -112.9080 33.1461 0.0000 -6.8301 49.0000 -29110.985327 -2.7016 -82.9653 25.7193 0.0000 -4.6246 50.0000 -29068.717904 57.2260 -32.0595 14.1053 0.0000 -0.6136 51.0000 -29032.243969 5.3594 -14.8549 9.5291 0.0000 0.6264 52.0000 -28948.012557 14.0825 -50.0905 17.1588 0.0000 -2.1855 53.0000 -28854.319399 38.9049 -81.1136 24.6364 0.0000 -4.5410 54.0000 -28785.998792 29.9231 25.8208 -0.2699 0.0000 3.6916 55.0000 -28757.755596 24.4277 13.7536 2.7249 0.0000 2.7975 56.0000 -28796.115056 28.7433 27.9604 -0.3627 0.0000 3.9265 57.0000 -28877.900633 10.2780 17.8148 2.5359 0.0000 3.2406 58.0000 -28985.127275 6.7163 52.1246 -5.3604 0.0000 5.9651 59.0000 -29058.846609 13.9619 11.4781 3.8327 0.0000 2.7091 60.0000 -29097.858160 17.8770 -96.2990 27.8799 0.0000 -5.7841 61.0000 -29090.125043 13.0929 47.5282 -4.8962 0.0000 5.4701 62.0000 -29021.888020 53.1118 -26.0534 12.6227 0.0000 -0.1587 63.0000 -28945.409050 9.6704 32.5524 -1.3654 0.0000 4.3342 64.0000 -28862.055587 29.1548 -19.9382 10.5983 0.0000 0.2740 65.0000 -28836.729805 11.1551 9.1225 4.0462 0.0000 2.4261 66.0000 -28851.206859 27.6151 21.6872 0.6854 0.0000 3.3124 67.0000 -28889.146304 16.2420 30.0103 -1.1543 0.0000 4.0318 68.0000 -28991.790625 19.9827 60.0619 -7.5661 0.0000 6.4524 69.0000 -29095.429448 94.2604 -73.9405 24.8159 0.0000 -3.7574 70.0000 -29163.016204 -1.8199 5.6372 4.3875 0.0000 2.1559 71.0000 -29161.062856 68.4099 -85.7007 26.8587 0.0000 -4.6979 72.0000 -29110.558479 47.2657 40.8958 -2.9624 0.0000 5.1108 73.0000 -29080.494057 8.7530 13.2551 2.8100 0.0000 2.7815 74.0000 -29035.315253 55.8770 -49.9297 18.6976 0.0000 -1.9133 75.0000 -28943.012694 89.8796 -46.2729 18.2871 0.0000 -1.5893 76.0000 -28826.769203 -37.4759 -63.4624 21.1742 0.0000 -3.1510 77.0000 -28762.961529 21.5937 4.2177 5.5916 0.0000 2.1774 78.0000 -28780.551109 189.6380 -37.3404 15.4008 0.0000 -1.1290 79.0000 -28881.376794 21.9124 -16.2018 10.6409 0.0000 0.5944 80.0000 -29036.498040 2.6417 -21.6454 9.8822 0.0000 -0.1806 81.0000 -29173.199962 -19.1682 13.3263 3.2684 0.0000 2.8179 82.0000 -29291.712471 23.6746 15.2910 2.6549 0.0000 2.9837 83.0000 -29326.688997 16.3694 -18.1334 10.3410 0.0000 0.3031 84.0000 -29248.991199 16.1567 19.9592 2.2477 0.0000 3.4746 85.0000 -29131.567446 -12.0573 50.7992 -5.1204 0.0000 5.8522 86.0000 -28958.635308 17.8186 37.9094 -2.5054 0.0000 4.7495 87.0000 -28816.253820 15.7557 -145.9260 41.1009 0.0000 -9.4113 88.0000 -28717.466397 254.9210 -235.3560 60.6035 0.0000 -16.5262 89.0000 -28689.117074 355.4640 -187.7250 51.8332 0.0000 -12.5223 90.0000 -28729.597974 51.2806 -83.6547 26.1220 0.0000 -4.6740 91.0000 -28840.076555 15.6469 34.3080 -1.7906 0.0000 4.4605 92.0000 -28989.104763 34.3356 10.2501 3.5739 0.0000 2.5241 93.0000 -29131.367866 31.6764 -2.9407 6.8354 0.0000 1.4674 94.0000 -29268.039297 18.8962 17.3084 2.4928 0.0000 3.1629 95.0000 -29325.300206 -2.3469 18.9157 1.5559 0.0000 3.2004 96.0000 -29287.717859 9.3065 45.1810 -3.9585 0.0000 5.3570 97.0000 -29157.156033 79.0377 -17.6030 10.0033 0.0000 0.4214 98.0000 -28982.462354 -0.6112 -77.9731 24.7568 0.0000 -4.2255 99.0000 -28800.299026 12.5400 -22.8958 12.4395 0.0000 0.2376 100.0000 -28675.306730 22.8970 -31.8104 14.2059 0.0000 -0.6114 101.0000 -28595.369954 31.4192 -67.7683 22.3177 0.0000 -3.3656 102.0000 -28602.881126 4.5426 -55.9422 19.8831 0.0000 -2.3778 103.0000 -28704.659813 -4.3140 -45.0586 17.3969 0.0000 -1.5619 104.0000 -28887.296292 8.1827 -39.2405 15.4403 0.0000 -1.2038 105.0000 -29085.551723 -13.7738 -32.5291 13.0430 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138.0000 -28809.229648 26.0499 42.9984 -4.1548 0.0000 5.0130 139.0000 -28884.562453 11.7976 -34.7956 14.5048 0.0000 -0.9032 140.0000 -28977.616079 3.2976 16.5440 1.8770 0.0000 2.9557 141.0000 -29060.674945 10.1941 -36.2534 15.0810 0.0000 -1.0029 142.0000 -29091.478955 23.2807 -122.7680 35.6736 0.0000 -7.5532 143.0000 -29082.486382 -26.0323 6.2330 4.4292 0.0000 2.2612 144.0000 -29066.917476 25.9290 16.5937 2.7798 0.0000 3.2295 145.0000 -29022.690468 18.6553 25.2383 0.1994 0.0000 3.7054 146.0000 -28990.244561 19.8147 1.6507 5.6857 0.0000 1.8655 147.0000 -28962.163974 5.1017 50.6760 -5.6855 0.0000 5.6820 148.0000 -28959.956315 9.6838 47.8322 -5.0017 0.0000 5.4603 149.0000 -28979.716226 6.8626 46.3188 -4.4892 0.0000 5.4125 150.0000 -28996.850129 4.7749 24.0754 0.8991 0.0000 3.7356 151.0000 -29011.201061 9.6007 9.1519 3.6900 0.0000 2.4548 152.0000 -29003.352902 20.2982 -13.7689 10.0086 0.0000 0.9059 153.0000 -28951.720711 -24.1248 -10.2951 7.8165 0.0000 0.9269 154.0000 -28924.115196 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19.6406 1.8246 0.0000 3.3457 171.0000 -28931.936622 56.3640 -24.6026 12.7353 0.0000 0.0156 172.0000 -28910.781612 50.8278 -17.5177 10.5689 0.0000 0.5158 173.0000 -28938.137355 6.9346 -68.7888 21.8422 0.0000 -3.6367 174.0000 -28991.412448 21.8557 2.5694 5.2754 0.0000 1.9311 175.0000 -28998.138937 -50.9501 -2.2411 6.4004 0.0000 1.5623 176.0000 -28985.832319 68.8292 -101.3530 30.2331 0.0000 -5.9569 177.0000 -28987.456858 -42.6023 -115.2560 33.3660 0.0000 -7.1933 178.0000 -28996.625612 35.1633 -102.7490 30.3332 0.0000 -6.2019 179.0000 -29044.005734 35.7772 12.9879 3.9932 0.0000 2.8646 180.0000 -29080.987383 12.9655 37.6439 -2.3999 0.0000 4.7824 181.0000 -29115.359114 17.0676 32.7267 -1.4916 0.0000 4.3180 182.0000 -29122.298510 -77.8175 -61.8295 21.7556 0.0000 -2.8383 183.0000 -29098.526921 34.4662 35.6170 -2.2031 0.0000 4.4944 184.0000 -29018.011293 60.8202 -25.9321 13.3418 0.0000 -0.0420 185.0000 -28950.673565 29.5103 21.1609 1.4254 0.0000 3.4756 186.0000 -28903.646707 16.5859 -20.9055 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