# 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 = 0.88" @ 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 -28809.331148 79.8439 80.6252 -101.9322 -93.9478 -85.9635 -77.9791 -69.9947 -62.0103 -54.0259 -46.0415 -38.0571 -30.0727 -22.0883 -33.3085 -36.8428 -36.0271 -34.5517 -32.5540 -30.1349 -27.3729 -24.3303 -22.3911 -21.0567 -19.6920 -18.2990 -16.8798 -15.4364 -13.9706 -12.4838 -10.9777 -9.4537 -7.9130 -6.3569 -4.7866 -3.2030 -1.6071 0.0000 3.2448 6.5252 9.8357 0.4000 -28818.549203 0.6251 23.2132 3548641.0090 3548641.0715 3548641.1340 3548641.1965 3548641.2590 3548641.3215 3548641.3841 3548641.4466 3548641.5091 3548641.5716 3548641.6341 2573.4908 694.1796 275.7445 182.0134 121.0472 80.0398 51.9133 32.4797 23.8616 19.1245 15.0812 11.6506 8.7630 6.3579 4.3831 2.7930 1.5476 0.6120 -0.0448 -0.4500 -0.6278 -0.5996 -0.3847 0.0000 1.2187 2.9515 5.1132 0.8000 -28837.800041 66.5823 -45.8004 3466971.1941 3466977.8523 3466984.5106 3466991.1688 3466997.8270 3467004.4853 3467011.1435 3467017.8017 3467024.4600 3467031.1182 3467037.7764 4127.2415 1306.6115 572.4624 396.0448 277.3075 194.7603 136.1036 93.8524 74.3122 63.2261 53.4812 44.9246 37.4239 30.8645 25.1461 20.1811 15.8927 12.2132 9.0826 6.4479 4.2621 2.4832 1.0737 0.0000 -1.2570 -1.4939 -0.8787 1.2000 -28873.952325 292.8370 -63.7033 8857106.7993 8857136.0830 8857165.3667 8857194.6503 8857223.9340 8857253.2177 8857282.5013 8857311.7850 8857341.0686 8857370.3523 8857399.6360 6651.5234 1802.7425 738.7299 501.1560 346.0423 240.7123 167.2161 115.0012 91.0560 77.5240 65.6573 55.2554 46.1467 38.1831 31.2365 25.1957 19.9637 15.4557 11.5973 8.3228 5.5743 3.3006 1.4560 0.0000 -1.8871 -2.6071 -2.3588 1.6000 -28904.608401 41.3510 -64.0290 308966824.4700 308966828.6050 308966832.7400 308966836.8750 308966841.0100 308966845.1450 308966849.2800 308966853.4150 308966857.5500 308966861.6850 308966865.8210 6610.7545 1762.4987 719.3800 487.9657 337.1083 234.7220 163.2657 112.4634 89.1451 75.9582 64.3869 54.2369 45.3418 37.5582 30.7620 24.8456 19.7149 15.2878 11.4921 8.2643 5.5482 3.2941 1.4578 0.0000 -1.9169 -2.6958 -2.5298 2.0000 -28940.448391 79.9312 -42.6435 2084535056.9100 2084535064.9000 2084535072.8900 2084535080.8900 2084535088.8800 2084535096.8700 2084535104.8700 2084535112.8600 2084535120.8500 2084535128.8400 2084535136.8400 5345.2745 1505.7416 623.3065 423.1404 291.7991 202.3567 139.8785 95.5203 75.2174 63.7664 53.7456 44.9847 37.3375 30.6780 24.8969 19.8992 15.6020 11.9325 8.8271 6.2294 4.0895 2.3635 1.0120 0.0000 -1.1269 -1.2304 -0.4828 2.4000 -28971.437987 73.5337 -48.3339 14774769.7050 14774777.0584 14774784.4118 14774791.7651 14774799.1185 14774806.4719 14774813.8253 14774821.1786 14774828.5320 14774835.8854 14774843.2387 4206.9046 1291.4134 561.2040 387.8222 271.5527 190.8888 133.6224 92.3701 73.2783 62.4384 52.9023 44.5208 37.1649 30.7228 25.0970 20.2024 15.9642 12.3167 9.2016 6.5676 4.3691 2.5652 1.1196 0.0000 -1.3753 -1.7604 -1.3179 2.8000 -29007.177112 264.8930 -19.8385 308447202941.0000 308447202968.0000 308447202994.0000 308447203021.0000 308447203047.0000 308447203074.0000 308447203100.0000 308447203127.0000 308447203153.0000 308447203180.0000 308447203206.0000 4011.7078 1148.4986 475.0093 321.1177 220.0560 151.3250 103.4765 69.6939 54.3299 45.7079 38.1979 31.6675 26.0029 21.1059 16.8912 13.2849 10.2223 7.6466 5.5081 3.7628 2.3720 1.3010 0.5195 0.0000 -0.3475 0.0924 1.1856 3.2000 -29032.637206 -726.3830 -49.6378 375439119068000.0000 375439119068000.0000 375439119068000.0000 375439119067000.0000 375439119067000.0000 375439119067000.0000 375439119067000.0000 375439119067000.0000 375439119067000.0000 375439119067000.0000 375439119067000.0000 6103.0916 1582.6301 636.4149 429.2326 294.9817 204.3384 141.3766 96.8193 76.4472 64.9562 54.8952 46.0909 38.3952 31.6805 25.8366 20.7680 16.3914 12.6339 9.4319 6.7291 4.4760 2.6287 1.1483 0.0000 -1.4203 -1.8427 -1.4369 3.6000 -29055.269972 278.6600 -24.2554 1015257828.4000 1015257856.2700 1015257884.1300 1015257912.0000 1015257939.8600 1015257967.7300 1015257995.6000 1015258023.4600 1015258051.3300 1015258079.1900 1015258107.0600 3716.3462 1093.6948 466.2640 319.3854 221.5164 154.0362 106.4493 72.4408 56.8258 48.0120 40.2997 33.5625 27.6911 22.5909 18.1793 14.3844 11.1429 8.3993 6.1045 4.2150 2.6924 1.5022 0.6139 0.0000 -0.5004 -0.1673 0.8623 4.0000 -29071.315553 113.6700 -29.8312 98166.3711 98177.7380 98189.1050 98200.4719 98211.8389 98223.2058 98234.5728 98245.9397 98257.3067 98268.6736 98280.0406 3713.1161 1151.3041 494.1707 338.9099 235.3265 163.8831 113.4952 77.4716 60.9196 51.5699 43.3822 36.2223 29.9743 24.5380 19.8259 15.7618 12.2789 9.3185 6.8286 4.7634 3.0823 1.7489 0.7311 0.0000 -0.7030 -0.5369 0.3543 4.4000 -29074.424487 220.7690 -23.6089 735481.0783 735503.1552 735525.2321 735547.3090 735569.3858 735591.4627 735613.5396 735635.6165 735657.6933 735679.7702 735701.8471 3300.9024 1024.0032 447.2919 308.7135 215.3474 150.4103 104.2999 71.1641 55.8933 47.2568 39.6892 33.0700 27.2950 22.2735 17.9263 14.1840 10.9858 8.2778 6.0125 4.1476 2.6457 1.4732 0.6003 0.0000 -0.4765 -0.1218 0.9291 4.8000 -29076.955562 -103.0460 -75.5019 134507234140.0000 134507234130.0000 134507234119.0000 134507234109.0000 134507234099.0000 134507234088.0000 134507234078.0000 134507234068.0000 134507234058.0000 134507234047.0000 134507234037.0000 6321.3610 1803.3764 756.7445 517.6309 360.0171 252.1478 176.3613 122.1705 97.1873 83.0201 70.5609 59.6066 49.9828 41.5389 34.1445 27.6859 22.0641 17.1923 12.9939 9.4018 6.3562 3.8046 1.6998 0.0000 -2.3300 -3.4404 -3.5370 5.2000 -29076.728204 79.0418 -101.3650 28874388.5571 28874396.4613 28874404.3654 28874412.2696 28874420.1738 28874428.0780 28874435.9822 28874443.8863 28874451.7905 28874459.6947 28874467.5989 6311.6973 1881.9066 815.5780 565.5241 398.3552 282.4395 199.9835 140.3043 112.5132 96.6524 82.6296 70.2323 59.2767 49.6041 41.0762 33.5723 26.9865 21.2261 16.2089 11.8626 8.1227 4.9320 2.2397 0.0000 -3.2804 -5.1885 -5.9513 5.6000 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315494701.7680 315494742.0240 6451.6689 1651.5964 655.5728 439.6117 300.4924 207.0826 142.5393 97.0940 76.4020 64.7612 54.5909 45.7111 37.9680 31.2292 25.3808 20.3240 15.9730 12.2527 9.0976 6.4499 4.2587 2.4792 1.0714 0.0000 -1.2567 -1.5056 -0.9191 6.8000 -29044.732479 84.7017 -89.0873 1824514233.6300 1824514242.1000 1824514250.5700 1824514259.0400 1824514267.5100 1824514275.9800 1824514284.4500 1824514292.9200 1824514301.3900 1824514309.8600 1824514318.3300 7116.7984 1978.5380 823.7745 562.7287 391.3184 274.3091 192.2228 133.5521 106.4908 91.1342 77.6175 65.7203 55.2534 46.0538 37.9803 30.9101 24.7362 19.3650 14.7141 10.7110 7.2917 4.3995 1.9839 0.0000 -2.8287 -4.3595 -4.8127 7.2000 -29020.740710 478.5880 -79.9760 6555474.7676 6555522.6264 6555570.4852 6555618.3441 6555666.2029 6555714.0617 6555761.9205 6555809.7793 6555857.6381 6555905.4969 6555953.3557 7271.5046 1993.4523 814.0120 551.4150 380.5508 264.9042 184.4150 127.3131 101.1293 86.3236 73.3287 61.9233 51.9183 43.1510 35.4807 28.7856 22.9598 17.9107 13.5572 9.8279 6.6600 3.9980 1.7926 0.0000 -2.4984 -3.7621 -4.0040 7.6000 -29007.909420 52.1365 -69.0684 3554344.0560 3554349.2697 3554354.4833 3554359.6969 3554364.9106 3554370.1243 3554375.3379 3554380.5516 3554385.7652 3554390.9789 3554396.1925 5601.0491 1656.0142 702.8323 482.2055 336.0724 235.6973 164.9809 114.3107 90.9213 77.6506 65.9761 55.7096 46.6893 38.7754 31.8465 25.7971 20.5346 15.9782 12.0565 8.7066 5.8727 3.5056 1.5611 0.0000 -2.1085 -3.0596 -3.0470 8.0000 -28987.971434 -72.9634 -65.9846 212233184.1010 212233176.8050 212233169.5090 212233162.2120 212233154.9160 212233147.6200 212233140.3230 212233133.0270 212233125.7310 212233118.4340 212233111.1380 6193.3945 1726.0206 720.7145 492.1450 341.6530 238.7510 166.5293 114.9607 91.2238 77.7803 65.9713 55.6029 46.5082 38.5435 31.5838 25.5207 20.2592 15.7164 11.8190 8.5027 5.7105 3.3918 1.5017 0.0000 -1.9774 -2.7846 -2.6191 8.4000 -28961.499498 -157.6230 -87.4234 2836023169.6300 2836023153.8700 2836023138.1000 2836023122.3400 2836023106.5800 2836023090.8200 2836023075.0500 2836023059.2900 2836023043.5300 2836023027.7700 2836023012.0000 6841.6266 1909.7607 802.0725 550.0680 383.8368 269.8535 189.5543 131.9435 105.2980 90.1545 76.8109 65.0544 54.7023 45.5967 37.6007 30.5951 24.4759 19.1517 14.5423 10.5768 7.1924 4.3336 1.9509 0.0000 -2.7600 -4.2158 -4.5855 8.8000 -28928.282657 292.9040 -74.3365 179971547849.0000 179971547878.0000 179971547908.0000 179971547937.0000 179971547966.0000 179971547995.0000 179971548025.0000 179971548054.0000 179971548083.0000 179971548113.0000 179971548142.0000 7000.6557 1962.0358 810.3851 550.4773 380.4094 264.8326 184.1746 126.8713 100.5885 85.7315 72.6982 61.2682 51.2523 42.4877 34.8335 28.1673 22.3826 17.3862 13.0964 9.4411 6.3570 3.7877 1.6835 0.0000 -2.2590 -3.2581 -3.2140 9.2000 -28892.710340 946.8510 -77.0160 1800307551.1300 1800307645.8200 1800307740.5000 1800307835.1900 1800307929.8700 1800308024.5600 1800308119.2500 1800308213.9300 1800308308.6200 1800308403.3000 1800308497.9900 7259.5316 1909.3152 778.4193 528.4336 365.6295 255.1722 178.0563 123.1673 97.9321 83.6410 71.0834 60.0502 50.3622 41.8652 34.4258 27.9283 22.2717 17.3679 13.1395 9.5182 6.4440 3.8636 1.7296 0.0000 -2.3925 -3.5698 -3.7380 9.6000 -28852.299200 -1038.5400 -76.4082 42374626132400.0000 42374626132300.0000 42374626132200.0000 42374626132100.0000 42374626132000.0000 42374626131900.0000 42374626131800.0000 42374626131700.0000 42374626131600.0000 42374626131500.0000 42374626131400.0000 7483.3917 1992.0487 811.4410 549.7999 379.5271 264.1844 183.8291 126.7782 100.6092 85.8118 72.8261 61.4320 51.4415 42.6924 35.0449 28.3774 22.5843 17.5731 13.2628 9.5821 6.4680 3.8650 1.7236 0.0000 -2.3465 -3.4406 -3.4969 10.0000 -28809.387532 -42.3883 -29.5991 1662479556.7100 1662479552.4700 1662479548.2300 1662479544.0000 1662479539.7600 1662479535.5200 1662479531.2800 1662479527.0400 1662479522.8000 1662479518.5600 1662479514.3200 3627.2975 1101.8947 480.0226 331.7045 231.8882 162.4417 113.0612 77.4961 61.0658 51.7566 43.5861 36.4263 30.1664 24.7101 19.9734 15.8824 12.3725 9.3866 6.8739 4.7897 3.0940 1.7512 0.7294 0.0000 -0.6817 -0.4706 0.4893 10.4000 -28778.194345 26.3802 -71.1144 1829638852.8300 1829638855.4700 1829638858.1100 1829638860.7500 1829638863.3800 1829638866.0200 1829638868.6600 1829638871.3000 1829638873.9400 1829638876.5700 1829638879.2100 6787.1392 1842.9025 758.6607 516.0923 357.4462 249.4900 173.9706 120.1576 95.4097 81.3964 69.0868 58.2768 48.7917 40.4806 33.2131 26.8759 21.3702 16.6094 12.5175 9.0276 6.0805 3.6237 1.6107 0.0000 -2.1590 -3.1061 -3.0452 10.8000 -28758.563766 74.3044 -69.6376 3950221216.6800 3950221224.1100 3950221231.5400 3950221238.9700 3950221246.4000 3950221253.8300 3950221261.2600 3950221268.6900 3950221276.1200 3950221283.5500 3950221290.9800 5558.2679 1615.7624 688.4610 473.5530 330.8234 232.5096 163.0626 113.1835 90.1187 77.0188 65.4853 55.3350 46.4099 38.5734 31.7067 25.7064 20.4819 15.9537 12.0518 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