# 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 = 0.92" @ 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 -28960.830857 79.8439 81.5896 -105.1770 -97.1927 -89.2083 -81.2239 -73.2395 -65.2551 -57.2707 -49.2863 -41.3019 -33.3175 -25.3331 -36.5534 -40.0876 -39.2719 -37.7965 -35.7988 -33.3797 -30.6177 -27.5751 -25.6359 -24.3016 -22.9368 -21.5438 -20.1246 -18.6812 -17.2154 -15.7286 -14.2225 -12.6985 -11.1578 -9.6017 -8.0314 -6.4478 -4.8520 -3.2448 0.0000 3.2804 6.5909 0.4000 -28970.188290 -18.1608 -6.1567 29855.9998 29854.1837 29852.3676 29850.5515 29848.7354 29846.9194 29845.1033 29843.2872 29841.4711 29839.6550 29837.8390 2669.0996 942.2067 426.9160 297.7637 209.5281 147.5452 103.1929 71.1132 56.2553 47.8261 40.4209 33.9261 28.2426 23.2842 18.9754 15.2502 12.0500 9.3234 7.0246 5.1132 3.5529 2.3116 1.3602 0.6730 0.0000 0.1325 0.9395 0.8000 -28982.159123 -11.1138 -61.2657 10612982.8444 10612981.7331 10612980.6217 10612979.5103 10612978.3989 10612977.2876 10612976.1762 10612975.0648 10612973.9534 10612972.8420 10612971.7307 8074.0943 2264.3040 929.4339 631.0080 436.8060 305.4131 213.9988 149.1452 119.3915 102.5559 87.7680 74.7759 63.3641 53.3474 44.5661 36.8818 30.1742 24.3382 19.2818 14.9244 11.1949 8.0305 5.3755 3.1806 0.0000 -1.8092 -2.4860 1.2000 -29006.922680 -119.2510 -43.2741 56954970984.7000 56954970972.7000 56954970960.8000 56954970948.9000 56954970937.0000 56954970925.0000 56954970913.1000 56954970901.2000 56954970889.3000 56954970877.3000 56954970865.4000 6489.5745 1744.7252 719.8328 491.3276 341.8880 240.1070 168.7894 117.8485 94.3618 81.0372 69.3123 58.9957 49.9234 41.9541 34.9654 28.8510 23.5181 18.8857 14.8822 11.4450 8.5185 6.0534 4.0059 2.3372 0.0000 -1.1956 -1.4414 1.6000 -29041.699974 256.6330 -47.7769 40053760.4649 40053786.1282 40053811.7915 40053837.4548 40053863.1181 40053888.7814 40053914.4447 40053940.1080 40053965.7713 40053991.4346 40054017.0979 5565.8326 1691.6616 730.1989 504.7088 354.4326 250.6565 177.1825 124.2810 99.7608 85.8104 73.5093 62.6646 53.1103 44.7025 37.3163 30.8428 25.1868 20.2645 16.0021 12.3347 9.2045 6.5602 4.3563 2.5519 0.0000 -1.3446 -1.6835 2.0000 -29074.303108 -32.8367 -10.8381 646190.4813 646187.1977 646183.9140 646180.6303 646177.3467 646174.0630 646170.7793 646167.4957 646164.2120 646160.9283 646157.6447 3994.7578 1228.9234 525.5764 360.1810 250.1609 174.4778 121.2123 83.1849 65.7211 55.8559 47.2141 39.6530 33.0494 27.2970 22.3029 17.9866 14.2773 11.1130 8.4390 6.2069 4.3739 2.9021 1.7575 0.9098 0.0000 -0.0125 0.7225 2.4000 -29097.372281 -400.8630 -35.4265 91687789.3071 91687749.2208 91687709.1345 91687669.0482 91687628.9618 91687588.8755 91687548.7892 91687508.7028 91687468.6165 91687428.5302 91687388.4439 6727.8930 1836.8129 751.7563 509.8457 352.2568 245.4936 171.1496 118.4150 94.2519 80.6002 68.6291 58.1345 48.9419 40.9009 33.8816 27.7712 22.4718 17.8974 13.9728 10.6320 7.8165 5.4746 3.5607 2.0338 0.0000 -0.8738 -0.7865 2.8000 -29109.484172 -10.7180 -33.0781 409326.5345 409325.4627 409324.3909 409323.3191 409322.2473 409321.1755 409320.1037 409319.0319 409317.9600 409316.8882 409315.8164 4297.0847 1416.0445 632.8455 441.6473 312.0640 221.4163 156.6128 109.6338 87.7794 75.3296 64.3466 54.6645 46.1396 38.6471 32.0780 26.3366 21.3393 17.0119 13.2890 10.1128 7.4315 5.1992 3.3749 1.9217 0.0000 -0.7924 -0.6402 3.2000 -29114.342969 -17.5394 -25.4770 1231335927.0700 1231335925.3100 1231335923.5600 1231335921.8100 1231335920.0500 1231335918.3000 1231335916.5400 1231335914.7900 1231335913.0400 1231335911.2800 1231335909.5300 5989.4342 1663.1566 682.6147 462.7596 319.3088 222.0479 154.3163 106.3051 84.3324 71.9322 61.0706 51.5619 43.2467 35.9879 29.6669 24.1808 19.4399 15.3657 11.8896 8.9509 6.4963 4.4783 2.8551 1.5893 0.0000 -0.5164 -0.1426 3.6000 -29103.664342 196.1860 -75.6296 345021619.3000 345021638.9180 345021658.5370 345021678.1560 345021697.7740 345021717.3930 345021737.0110 345021756.6300 345021776.2490 345021795.8670 345021815.4860 9143.1981 2504.0428 1029.2684 700.8578 486.9277 341.8657 240.6355 168.5559 135.3747 116.5566 99.9950 85.4144 72.5788 61.2856 51.3596 42.6490 35.0218 28.3626 22.5703 17.5562 13.2419 9.5583 6.4439 3.8442 0.0000 -2.3043 -3.3337 4.0000 -29086.709740 146.3550 -49.4586 1454399636.3300 1454399650.9700 1454399665.6000 1454399680.2400 1454399694.8700 1454399709.5100 1454399724.1400 1454399738.7800 1454399753.4100 1454399768.0500 1454399782.6900 6800.4080 1878.6706 784.4685 537.4527 375.0861 264.0667 186.0338 130.1535 104.3420 89.6830 76.7732 65.4048 55.3993 46.6027 38.8817 32.1201 26.2167 21.0827 16.6401 12.8200 9.5617 6.8111 4.5201 2.6462 0.0000 -1.3883 -1.7298 4.4000 -29066.216643 -237.6430 -29.9276 100413715139.0000 100413715115.0000 100413715091.0000 100413715068.0000 100413715044.0000 100413715020.0000 100413714996.0000 100413714972.0000 100413714949.0000 100413714925.0000 100413714901.0000 6813.4308 1821.5978 736.3979 497.0755 341.9584 237.3288 164.7591 113.4780 90.0541 76.8466 65.2841 55.1656 46.3189 38.5961 31.8695 26.0284 20.9765 16.6298 12.9146 9.7663 7.1276 4.9482 3.1834 1.7934 0.0000 -0.6724 -0.4171 4.8000 -29050.892563 -597.8920 -15.4366 72939409.7718 72939349.9826 72939290.1934 72939230.4041 72939170.6149 72939110.8257 72939051.0365 72938991.2473 72938931.4581 72938871.6688 72938811.8796 6103.4593 1639.0764 659.7038 443.7491 303.9215 209.7534 144.5868 98.6839 77.7906 66.0426 55.7846 46.8348 39.0376 32.2591 26.3840 21.3122 16.9564 13.2406 10.0983 7.4707 5.3063 3.5594 2.1893 1.1603 0.0000 -0.1395 0.5662 5.2000 -29027.712197 117.1180 -21.5581 300596474.7200 300596486.4320 300596498.1440 300596509.8560 300596521.5680 300596533.2800 300596544.9910 300596556.7030 300596568.4150 300596580.1270 300596591.8390 6567.8569 1775.1662 721.0109 486.8398 334.6230 231.7601 160.3564 109.9114 86.8937 73.9301 62.5948 52.6902 44.0468 36.5189 29.9804 24.3221 19.4489 15.2776 11.7352 8.7578 6.2888 4.2780 2.6811 1.4586 0.0000 -0.3372 0.2544 5.6000 -29019.671939 -169.2980 -34.5339 74774483.4164 74774466.4865 74774449.5567 74774432.6269 74774415.6970 74774398.7672 74774381.8374 74774364.9076 74774347.9777 74774331.0479 74774314.1181 6141.1660 1730.3258 722.4461 493.2299 342.5124 239.6321 167.5576 116.1866 92.5729 79.2095 67.4774 57.1816 48.1548 40.2523 33.3490 27.3362 22.1187 17.6135 13.7474 10.4560 7.6825 5.3764 3.4930 1.9922 0.0000 -0.8428 -0.7320 6.0000 -29016.701135 377.0540 -26.0733 471477470.6480 471477508.3530 471477546.0590 471477583.7640 471477621.4700 471477659.1750 471477696.8800 471477734.5860 471477772.2910 471477809.9970 471477847.7020 6487.0498 1745.6315 708.5077 478.7278 329.4805 228.6463 158.6279 109.1157 86.4954 73.7421 62.5794 52.8138 44.2796 36.8342 30.3546 24.7339 19.8792 15.7094 12.1532 9.1480 6.6387 4.5765 2.9179 1.6246 0.0000 -0.5307 -0.1551 6.4000 -29012.823170 -391.9520 -42.4075 23934597507.5000 23934597468.3000 23934597429.1000 23934597389.9000 23934597350.8000 23934597311.6000 23934597272.4000 23934597233.2000 23934597194.0000 23934597154.8000 23934597115.6000 7922.7706 2008.0049 803.0826 542.1575 373.8049 260.4432 181.7861 126.0835 100.5648 86.1414 73.4859 62.3820 52.6449 44.1157 36.6576 30.1519 24.4955 19.5984 15.3816 11.7759 8.7203 6.1606 4.0490 2.3430 0.0000 -1.1263 -1.2433 6.8000 -29015.406582 -201.2180 -39.1697 14043739.8497 14043719.7279 14043699.6061 14043679.4842 14043659.3624 14043639.2406 14043619.1188 14043598.9970 14043578.8752 14043558.7534 14043538.6315 4914.8092 1528.0401 671.3134 466.6056 328.9330 233.1546 164.9464 115.6219 92.7024 79.6495 68.1341 57.9800 49.0352 41.1675 34.2619 28.2178 22.9470 18.3717 14.4236 11.0417 8.1723 5.7674 3.7840 2.1840 0.0000 -1.0200 -1.0672 7.2000 -29005.586506 3.7264 -37.9548 11219403518.2000 11219403518.6000 11219403519.0000 11219403519.3000 11219403519.7000 11219403520.1000 11219403520.5000 11219403520.8000 11219403521.2000 11219403521.6000 11219403521.9000 6405.8991 1754.3589 730.2228 499.3596 347.6727 244.0168 171.2325 119.1955 95.2059 81.6030 69.6410 59.1256 49.8897 41.7890 34.6985 28.5096 23.1272 18.4682 14.4593 11.0359 8.1409 5.7237 3.7391 2.1470 0.0000 -0.9626 -0.9392 7.6000 -28992.510877 -220.9900 -51.7126 140382698.3100 140382676.2110 140382654.1110 140382632.0120 140382609.9130 140382587.8140 140382565.7150 140382543.6160 140382521.5170 140382499.4180 140382477.3190 8111.6698 2157.4344 881.2171 598.8036 414.9966 290.4015 203.4947 141.6832 113.2770 97.1921 83.0583 70.6392 59.7322 50.1631 41.7814 34.4562 28.0739 22.5351 17.7525 13.6493 10.1580 7.2185 4.7778 2.7885 0.0000 -1.4339 -1.7442 8.0000 -28969.990022 155.6790 -61.7639 271176736257.0000 271176736272.0000 271176736288.0000 271176736303.0000 271176736319.0000 271176736335.0000 271176736350.0000 271176736366.0000 271176736381.0000 271176736397.0000 271176736412.0000 8841.8700 2296.7143 928.8447 629.7404 436.0272 305.1924 214.1581 149.4987 119.7920 102.9662 88.1744 75.1676 63.7330 53.6875 44.8734 37.1538 30.4098 24.5376 19.4462 15.0556 11.2954 8.1033 5.4242 3.2090 0.0000 -1.8204 -2.4910 8.4000 -28938.823484 252.3200 -21.7683 98097797.5296 98097822.7616 98097847.9936 98097873.2256 98097898.4576 98097923.6896 98097948.9216 98097974.1536 98097999.3856 98098024.6176 98098049.8496 4851.8238 1417.5321 601.9226 413.1220 287.9256 201.8450 141.1731 97.7224 77.6932 66.3455 56.3782 47.6302 39.9630 33.2566 27.4068 22.3230 17.9254 14.1445 10.9186 8.1935 5.9209 4.0581 2.5669 1.4133 0.0000 -0.3905 0.0726 8.8000 -28910.533551 -150.2840 -35.5688 129806259.9740 129806244.9450 129806229.9170 129806214.8880 129806199.8600 129806184.8320 129806169.8030 129806154.7750 129806139.7460 129806124.7180 129806109.6900 5629.1372 1624.5276 690.5940 474.9401 331.9605 233.6124 164.2230 114.4387 91.4381 78.3823 66.8938 56.7888 47.9094 40.1188 33.2984 27.3447 22.1673 17.6866 13.8328 10.5440 7.7656 5.4489 3.5506 2.0322 0.0000 -0.8839 -0.8109 9.2000 -28876.747028 -563.7210 -37.7816 693330626.0940 693330569.7210 693330513.3490 693330456.9770 693330400.6050 693330344.2330 693330287.8610 693330231.4890 693330175.1170 693330118.7440 693330062.3720 7761.3364 2006.7737 800.3407 538.4058 369.7062 256.4509 178.1614 122.9546 97.7584 83.5525 71.1133 60.2224 50.6932 42.3657 35.1020 28.7828 23.3042 18.5760 14.5190 11.0638 8.1494 5.7217 3.7331 2.1411 0.0000 -0.9575 -0.9367 9.6000 -28851.129931 471.5080 -42.0355 834369.9942 834417.1451 834464.2959 834511.4468 834558.5976 834605.7485 834652.8993 834700.0501 834747.2010 834794.3518 834841.5027 6223.3959 1808.0011 757.7477 517.6796 359.7945 252.0549 176.5981 122.8125 98.0768 84.0700 71.7650 60.9571 51.4709 43.1549 35.8780 29.5264 24.0007 19.2140 15.0899 11.5614 8.5690 6.0601 3.9881 2.3115 0.0000 -1.1264 -1.2710 10.0000 -28835.237206 736.3140 -41.2950 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 2381460205390000128.0000 5918.1429 1690.5881 717.6999 494.0731 345.9121 243.9734 171.9794 120.2436 96.3001 82.6917 70.7032 60.1450 50.8541 42.6895 35.5287 29.2652 23.8054 19.0675 14.9792 11.4768 8.5037 6.0098 3.9504 2.2855 0.0000 -1.0911 -1.1859 10.4000 -28831.785617 289.3080 -20.7246 523235963924.0000 523235963953.0000 523235963982.0000 523235964011.0000 523235964040.0000 523235964069.0000 523235964098.0000 523235964126.0000 523235964155.0000 523235964184.0000 523235964213.0000 5117.1645 1432.1539 600.9540 411.2314 285.9770 200.1188 139.7419 96.5830 76.7153 65.4682 55.5953 46.9358 39.3510 32.7211 26.9422 21.9235 17.5860 13.8600 10.6842 8.0046 5.7731 3.9473 2.4893 1.3650 0.0000 -0.3548 0.1326 10.8000 -28827.856890 25.8023 -30.4982 20621577.3069 20621579.8872 20621582.4674 20621585.0476 20621587.6279 20621590.2081 20621592.7883 20621595.3685 20621597.9488 20621600.5290 20621603.1092 6640.4016 1767.0252 719.4399 487.5749 336.7165 234.5369 163.3690 112.8724 89.7324 76.6598 65.1985 55.1537 46.3590 38.6707 31.9650 26.1341 21.0842 16.7333 13.0094 9.8493 7.1970 5.0031 3.2234 1.8190 0.0000 -0.6916 -0.4474 11.2000 -28830.034781 -13.3905 -6.8176 67001.0494 66999.7104 66998.3714 66997.0323 66995.6933 66994.3542 66993.0152 66991.6761 66990.3371 66988.9980 66987.6590 3377.2062 1099.6959 482.2301 333.1581 232.8063 163.0880 113.6178 78.0652 61.6671 52.3840 44.2409 37.1084 30.8744 25.4416 20.7252 16.6509 13.1534 10.1754 7.6661 5.5804 3.8785 2.5245 1.4868 0.7367 0.0000 0.1388 1.0101 11.6000 -28839.182672 76.1010 -24.8344 1532105469.3500 1532105476.9600 1532105484.5700 1532105492.1800 1532105499.7900 1532105507.4000 1532105515.0100 1532105522.6200 1532105530.2300 1532105537.8400 1532105545.4500 4855.7985 1434.9738 611.1117 419.7363 292.7186 205.3501 143.7618 99.6518 79.3161 67.7927 57.6689 48.7808 40.9875 34.1670 28.2132 23.0338 18.5480 14.6848 11.3816 8.5833 6.2408 4.3108 2.7545 1.5373 0.0000 -0.5125 -0.1716 12.0000 -28852.850195 -15.3891 -54.8497 12470666.0710 12470664.5321 12470662.9932 12470661.4543 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