# 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 (0, 0)"
@ s4 legend "\xD\f{}H \xl\f{} to (0.2, 0)"
@ s5 legend "\xD\f{}H \xl\f{} to (0.5, 0)"
@ s6 legend "\xD\f{}H \xl\f{} to (1, 0)"
@ s7 legend "\xD\f{}H \xl\f{} to (1, 0.3)"
@ s8 legend "\xD\f{}H \xl\f{} to (1, 0.5)"
@ s9 legend "\xD\f{}H \xl\f{} to (1, 0.65)"
@ s10 legend "\xD\f{}H \xl\f{} to (1, 0.75)"
@ s11 legend "\xD\f{}H \xl\f{} to (1, 0.85)"
@ s12 legend "\xD\f{}H \xl\f{} to (1, 0.9)"
@ s13 legend "\xD\f{}H \xl\f{} to (1, 1)"
0.0000 -28893.992134 79.8439 70.9609 -84.3397 -68.3709 -44.4177 -4.4958 -18.4346 -9.7804 0.0000 7.3747 15.1860 19.2101 27.4282
1.0000 -28904.856221 20.4929 -7.4462 1073.2822 1077.3808 1083.5287 1093.7751 65.3570 8.1436 0.0000 1.2895 5.6002 8.5322 15.4865
2.0000 -28915.868277 54.5872 -53.3248 88253.8893 88264.8068 88281.1830 88308.4766 132.6043 19.1145 0.0000 -2.3344 -0.3837 1.6430 7.1199
3.0000 -28928.713096 -8.5705 -10.6194 2812.4672 2810.7531 2808.1820 2803.8968 67.9889 8.2047 0.0000 0.7587 4.1432 6.4856 12.0546
4.0000 -28952.712115 11.5803 38.3902 243.4528 245.7689 249.2430 255.0331 9.5309 -3.0219 0.0000 4.6601 10.5625 13.8394 20.8557
5.0000 -28993.911816 45.6593 -102.0360 790021.2135 790030.3453 790044.0431 790066.8727 189.9758 30.6174 0.0000 -6.0467 -6.1312 -4.7038 0.1508
6.0000 -29053.607685 39.8154 -70.2639 427634.6317 427642.5948 427654.5394 427674.4471 136.4580 22.2509 0.0000 -3.7367 -2.6596 -0.9040 4.2980
7.0000 -29120.522290 5.1280 -6.9219 9314.9839 9316.0095 9317.5479 9320.1119 74.3739 8.5560 0.0000 1.4152 5.9082 8.9302 16.0456
8.0000 -29128.614276 19.8803 19.1295 3386.8444 3390.8205 3396.7846 3406.7247 42.7395 2.4471 0.0000 3.4359 9.1273 12.5516 20.2122
9.0000 -29086.579848 -12.2780 6.3752 1015.7854 1013.3298 1009.6465 1003.5075 50.0930 4.9848 0.0000 2.3828 7.3846 10.5682 17.9055
10.0000 -29033.014405 8.8543 8.4555 968.8753 970.6462 973.3025 977.7296 48.4238 4.5649 0.0000 2.5526 7.6570 10.8703 18.2303
11.0000 -28954.732236 9.7248 4.3586 441.6085 443.5535 446.4709 451.3333 43.4082 4.8861 0.0000 2.1373 6.8892 9.9660 17.1375
12.0000 -28852.155403 29.0144 29.3052 281.4733 287.2762 295.9805 310.4877 18.5401 -0.8645 0.0000 4.0146 9.6951 12.9817 20.2018
13.0000 -28765.466608 -10.1905 9.3721 38890.3293 38888.2912 38885.2341 38880.1388 50.0805 4.0607 0.0000 2.4709 7.1904 10.1205 16.7748
14.0000 -28728.492042 26.2074 -19.3041 9839.3537 9844.5952 9852.4575 9865.5612 88.4704 10.9261 0.0000 0.2294 3.5350 5.9381 11.7529
15.0000 -28745.820830 158.5040 -42.2663 434330.0884 434361.7893 434409.3407 434488.5929 130.8604 16.9749 0.0000 -1.4519 0.9910 3.1469 8.7017
16.0000 -28818.623039 17.6314 17.1425 542.6291 546.1554 551.4448 560.2605 35.9859 2.2623 0.0000 3.1324 8.3840 11.5579 18.6773
17.0000 -28926.787479 20.2975 -31.6959 7365.9507 7370.0102 7376.0995 7386.2482 96.5637 13.8261 0.0000 -0.5963 2.5984 5.1632 11.6477
18.0000 -29051.166540 33.9126 9.6398 171843.4814 171850.2639 171860.4377 171877.3940 58.3497 4.7962 0.0000 2.7024 7.9426 11.2030 18.6111
19.0000 -29140.147810 8.6311 -126.2610 60581.7945 60583.5207 60586.1100 60590.4256 219.1597 36.2626 0.0000 -7.9107 -9.0427 -7.9321 -3.4222
20.0000 -29207.326622 -28.8269 -113.6960 24029.2030 24023.4376 24014.7895 24000.3761 196.6468 32.8486 0.0000 -7.0314 -7.7929 -6.6120 -2.1050
21.0000 -29216.155005 9.6054 2.1064 491.5954 493.5165 496.3981 501.2008 44.5095 5.1616 0.0000 1.8720 6.2773 9.1524 15.8713
22.0000 -29202.947506 -6.7049 -18.2901 894.7574 893.4164 891.4049 888.0524 66.5261 9.7118 0.0000 0.2292 3.5503 6.0171 12.0962
23.0000 -29122.917281 9.5373 25.2827 317.4905 319.3980 322.2592 327.0278 25.3817 0.3850 0.0000 3.7985 9.5345 12.9162 20.4173
24.0000 -29019.951378 21.3710 48.3240 293.0122 297.2864 303.6977 314.3832 5.5340 -4.6285 0.0000 5.6115 12.3965 16.0949 23.9234
25.0000 -28924.175060 27.6637 -46.8663 47275818.7521 47275824.2848 47275832.5839 47275846.4158 119.9129 17.5652 0.0000 -1.7593 0.7443 3.0682 9.1995
26.0000 -28845.654955 10.0520 -3.4136 2997.1598 2999.1702 3002.1858 3007.2119 62.8516 7.0483 0.0000 1.5060 5.7235 8.5199 15.0682
27.0000 -28842.316865 31.7310 -74.5323 4494.1165 4500.4627 4509.9820 4525.8475 133.6051 22.9050 0.0000 -4.1071 -3.2833 -1.6153 3.4739
28.0000 -28875.402702 31.9423 43.4378 187.0157 193.4042 202.9869 218.9580 6.0732 -3.9547 0.0000 5.1176 11.4111 14.8677 22.2228
29.0000 -28938.495192 5.9866 21.6326 319.4062 320.6035 322.3995 325.3928 23.9968 0.5494 0.0000 3.3063 8.3471 11.3247 17.9334
30.0000 -29019.644451 -8.4052 27.6456 218.7349 217.0539 214.5323 210.3297 17.0872 -0.7809 0.0000 3.8061 9.2160 12.3508 19.2430
31.0000 -29096.370539 36.2676 -69.9338 870031.0530 870038.3065 870049.1868 870067.3206 160.1342 23.2532 0.0000 -3.6122 -2.4363 -0.6861 4.3764
32.0000 -29162.285726 27.3569 -10.9684 1168.7803 1174.2517 1182.4588 1196.1372 60.1500 8.0489 0.0000 0.7724 4.3312 6.8294 12.8369
33.0000 -29192.548379 11.5387 19.4286 2193.1520 2195.4598 2198.9214 2204.6907 32.5703 1.4918 0.0000 3.2324 8.3956 11.4787 18.3546
34.0000 -29180.365694 67.4019 -59.8150 769433.0527 769446.5331 769466.7536 769500.4546 128.0989 20.1926 0.0000 -2.8045 -0.9278 1.2063 7.1522
35.0000 -29121.397493 17.3863 -60.5759 1499.9092 1503.3865 1508.6023 1517.2955 112.6223 19.4877 0.0000 -3.0190 -1.5004 0.4341 5.9651
36.0000 -28996.849203 -2.8892 10.2518 1118.2104 1117.6326 1116.7658 1115.3212 44.3123 3.8618 0.0000 2.6063 7.5810 10.6842 17.7640
37.0000 -28872.987896 -1.3054 -68.8334 2646835.5617 2646835.3006 2646834.9090 2646834.2563 148.0406 22.3852 0.0000 -3.5969 -2.4523 -0.6994 4.4295
38.0000 -28762.986965 -16.7201 29.9560 231.3091 227.9650 222.9490 214.5889 17.6711 -0.8805 0.0000 4.1337 10.0416 13.4790 21.0644
39.0000 -28722.153077 7.9719 -0.4257 542.9861 544.5805 546.9721 550.9580 47.7146 5.8597 0.0000 1.7265 6.1625 9.1039 16.0339
40.0000 -28739.752912 -214.5240 11.9211 669.4876 626.5828 562.2257 454.9637 34.5791 2.7985 0.0000 2.5614 7.1901 10.0462 16.5295
41.0000 -28802.388149 11.1051 5.5622 962.8799 965.1009 968.4325 973.9850 42.7130 4.2406 0.0000 2.0427 6.3087 9.0183 15.2525
42.0000 -28897.973449 -39.5587 14.3183 1990.2399 1982.3282 1970.4606 1950.6812 40.5333 2.8749 0.0000 2.8821 7.9166 10.9866 17.9014
43.0000 -29017.175783 11.1973 12.3191 2701.3500 2703.5895 2706.9487 2712.5474 41.9063 3.2380 0.0000 2.7045 7.6014 10.6156 17.4415
44.0000 -29093.840978 56.5524 -60.0127 84101.0833 84112.3938 84129.3595 84157.6357 141.0547 20.8687 0.0000 -2.7640 -0.8621 1.2478 7.0561
45.0000 -29135.711965 -20.5193 -1.2278 876582.6777 876578.5738 876572.4180 876562.1583 67.1037 6.9941 0.0000 1.7752 6.3187 9.2875 16.1895
46.0000 -29142.545532 9.4663 -21.0802 2997.0379 2998.9312 3001.7711 3006.5042 81.4746 11.2351 0.0000 0.1992 3.8014 6.4700 13.0173
47.0000 -29147.961301 6.0574 -123.8490 27983.0579 27984.2694 27986.0866 27989.1153 209.5936 35.3874 0.0000 -7.7583 -8.8249 -7.6905 -3.1318
48.0000 -29136.105539 65.3853 -112.9080 15210991.0559 15211004.1329 15211023.7485 15211056.4412 202.0877 33.1461 0.0000 -6.8301 -7.1945 -5.7584 -0.6522
49.0000 -29110.985327 -2.7016 -82.9653 11025.4750 11024.9347 11024.1242 11022.7734 158.5029 25.7193 0.0000 -4.6246 -3.9277 -2.2509 2.9276
50.0000 -29068.717904 57.2260 -32.0595 455668.7214 455680.1666 455697.3344 455725.9475 103.3087 14.1053 0.0000 -0.6136 2.5649 5.1150 11.5551
51.0000 -29032.243969 5.3594 -14.8549 1534.1676 1535.2395 1536.8473 1539.5270 70.8337 9.5291 0.0000 0.6264 4.3905 7.0798 13.5937
52.0000 -28948.012557 14.0825 -50.0905 11494.0835 11496.9000 11501.1248 11508.1660 103.2994 17.1588 0.0000 -2.1855 -0.1421 1.9794 7.7850
53.0000 -28854.319399 38.9049 -81.1136 6225.2194 6233.0004 6244.6718 6264.1243 142.4517 24.6364 0.0000 -4.5410 -3.8076 -2.0926 3.2252
54.0000 -28785.998792 29.9231 25.8208 204.9919 210.9765 219.9534 234.9150 19.8067 -0.2699 0.0000 3.6916 9.0865 12.2388 19.1998
55.0000 -28757.755596 24.4277 13.7536 613.9147 618.8002 626.1285 638.3424 36.2303 2.7249 0.0000 2.7975 7.7377 10.7682 17.6258
56.0000 -28796.115056 28.7433 27.9604 1088.0786 1093.8272 1102.4502 1116.8219 23.9612 -0.3627 0.0000 3.9265 9.5537 12.8115 19.9581
57.0000 -28877.900633 10.2780 17.8148 2735.9458 2738.0014 2741.0849 2746.2239 43.4868 2.5359 0.0000 3.2406 8.6101 11.8300 19.0071
58.0000 -28985.127275 6.7163 52.1246 242.1950 243.5382 245.5531 248.9112 1.9912 -5.3604 0.0000 5.9651 13.0845 16.9522 25.1314
59.0000 -29058.846609 13.9619 11.4781 2752.9619 2755.7543 2759.9428 2766.9238 48.3416 3.8327 0.0000 2.7091 7.6975 10.7647 17.6877
60.0000 -29097.858160 17.8770 -96.2990 5920.2535 5923.8288 5929.1919 5938.1304 157.3373 27.8799 0.0000 -5.7841 -5.8807 -4.4716 0.3941
61.0000 -29090.125043 13.0929 47.5282 72.0240 74.6426 78.5704 85.1169 0.1686 -4.8962 0.0000 5.4701 12.0686 15.6782 23.3551
62.0000 -29021.888020 53.1118 -26.0534 84162.1037 84172.7260 84188.6596 84215.2155 92.9690 12.6227 0.0000 -0.1587 3.2664 5.8869 12.3916
63.0000 -28945.409050 9.6704 32.5524 279.7481 281.6821 284.5833 289.4184 17.2271 -1.3654 0.0000 4.3342 10.3244 13.7623 21.2782
64.0000 -28862.055587 29.1548 -19.9382 861.1885 867.0194 875.7659 890.3433 71.8581 10.5983 0.0000 0.2740 3.9761 6.7286 13.5242
65.0000 -28836.729805 11.1551 9.1225 10154.7398 10156.9708 10160.3174 10165.8949 49.0596 4.0462 0.0000 2.4261 7.0610 9.9343 16.4482
66.0000 -28851.206859 27.6151 21.6872 3148.8787 3154.4017 3162.6862 3176.4938 28.3974 0.6854 0.0000 3.3124 8.3321 11.2843 17.8143
67.0000 -28889.146304 16.2420 30.0103 214.6975 217.9460 222.8186 230.9396 16.4210 -1.1543 0.0000 4.0318 9.6479 12.8800 19.9576
68.0000 -28991.790625 19.9827 60.0619 40.8519 44.8484 50.8432 60.8345 -9.5516 -7.5661 0.0000 6.4524 13.5893 17.3396 25.0988
69.0000 -29095.429448 94.2604 -73.9405 373715.5987 373734.4508 373762.7289 373809.8591 172.4200 24.8159 0.0000 -3.7574 -2.3616 -0.4117 5.1721
70.0000 -29163.016204 -1.8199 5.6372 458.4048 458.0409 457.4949 456.5850 40.9840 4.3875 0.0000 2.1559 6.7431 9.6829 16.4934
71.0000 -29161.062856 68.4099 -85.7007 7753.0986 7766.7806 7787.3035 7821.5085 166.2671 26.8587 0.0000 -4.6979 -3.7848 -1.9273 3.7134
72.0000 -29110.558479 47.2657 40.8958 93.6639 103.1171 117.2968 140.9296 9.5579 -2.9624 0.0000 5.1108 11.8331 15.6396 23.9138
73.0000 -29080.494057 8.7530 13.2551 479.1653 480.9159 483.5418 487.9183 35.3063 2.8100 0.0000 2.7815 7.7881 10.8842 17.9339
74.0000 -29035.315253 55.8770 -49.9297 488546.1987 488557.3741 488574.1372 488602.0757 129.8800 18.6976 0.0000 -1.9133 0.6317 3.0178 9.3231
75.0000 -28943.012694 89.8796 -46.2729 38667795507.8000 38667795525.7000 38667795552.7000 38667795597.6000 135.1846 18.2871 0.0000 -1.5893 1.1533 3.5857 9.8875
76.0000 -28826.769203 -37.4759 -63.4624 9850.7622 9843.2670 9832.0242 9813.2862 137.5666 21.1742 0.0000 -3.1510 -1.6950 0.1757 5.4782
77.0000 -28762.961529 21.5937 4.2177 193185.4643 193189.7831 193196.2612 193207.0580 58.9125 5.5916 0.0000 2.1774 6.9384 9.9781 16.9799
78.0000 -28780.551109 189.6380 -37.3404 109251.2752 109289.2028 109346.0943 109440.9134 116.5740 15.4008 0.0000 -1.1290 1.4396 3.6242 9.2062
79.0000 -28881.376794 21.9124 -16.2018 9543644.7275 9543649.1100 9543655.6837 9543666.6399 90.5363 10.6409 0.0000 0.5944 4.3563 7.0151 13.3861
80.0000 -29036.498040 2.6417 -21.6454 1008.4699 1008.9983 1009.7908 1011.1116 63.9562 9.8822 0.0000 -0.1806 2.6418 4.8436 10.3794
81.0000 -29173.199962 -19.1682 13.3263 49902.4282 49898.5945 49892.8441 49883.2600 46.4121 3.2684 0.0000 2.8179 7.8202 10.8778 17.7702
82.0000 -29291.712471 23.6746 15.2910 5047.0001 5051.7350 5058.8374 5070.6747 38.9020 2.6549 0.0000 2.9837 8.1532 11.3085 18.4305
83.0000 -29326.688997 16.3694 -18.1334 704236.2629 704239.5367 704244.4475 704252.6322 81.3218 10.3410 0.0000 0.3031 3.6874 6.1542 12.1595
84.0000 -29248.991199 16.1567 19.9592 1503.4635 1506.6948 1511.5418 1519.6202 42.4358 2.2477 0.0000 3.4746 9.1166 12.4860 19.9847
85.0000 -29131.567446 -12.0573 50.7992 177.7889 175.3775 171.7603 165.7316 2.2680 -5.1204 0.0000 5.8522 12.8927 16.7309 24.8655
86.0000 -28958.635308 17.8186 37.9094 352.4147 355.9784 361.3240 370.2333 13.4596 -2.5054 0.0000 4.7495 10.9556 14.4432 21.9683
87.0000 -28816.253820 15.7557 -145.9260 367747.9732 367751.1243 367755.8510 367763.7289 246.4670 41.1009 0.0000 -9.4113 -11.4212 -10.6110 -6.5310
88.0000 -28717.466397 254.9210 -235.3560 244093.6148 244144.5990 244221.0753 244348.5357 330.7012 60.6035 0.0000 -16.5262 -22.8667 -23.4812 -21.1756
89.0000 -28689.117074 355.4640 -187.7250 761356559711.0000 761356559783.0000 761356559889.0000 761356560067.0000 320.0873 51.8332 0.0000 -12.5223 -16.2002 -15.8918 -12.3829
90.0000 -28729.597974 51.2806 -83.6547 2856733.5677 2856743.8239 2856759.2081 2856784.8484 167.6687 26.1220 0.0000 -4.6740 -4.0375 -2.4036 2.6641
91.0000 -28840.076555 15.6469 34.3080 369.8131 372.9425 377.6365 385.4600 15.5449 -1.7906 0.0000 4.4605 10.5038 13.9496 21.4564
92.0000 -28989.104763 34.3356 10.2501 1211.5244 1218.3915 1228.6921 1245.8599 41.5561 3.5739 0.0000 2.5241 7.2938 10.2623 17.0260
93.0000 -29131.367866 31.6764 -2.9407 1055207.9293 1055214.2645 1055223.7674 1055239.6057 65.3449 6.8354 0.0000 1.4674 5.4897 8.1402 14.3215
94.0000 -29268.039297 18.8962 17.3084 4649.0335 4652.8127 4658.4816 4667.9297 42.6323 2.4928 0.0000 3.1629 8.4242 11.5857 18.6448
95.0000 -29325.300206 -2.3469 18.9157 1676.1828 1675.7134 1675.0093 1673.8359 31.7062 1.5559 0.0000 3.2004 8.3829 11.4968 18.4742
96.0000 -29287.717859 9.3065 45.1810 564.5948 566.4560 569.2480 573.9012 8.6720 -3.9585 0.0000 5.3570 11.9822 15.6278 23.3932
97.0000 -29157.156033 79.0377 -17.6030 1196.0617 1211.8693 1235.5806 1275.0994 69.7880 10.0033 0.0000 0.4214 4.1292 6.8431 13.4970
98.0000 -28982.462354 -0.6112 -77.9731 562333.7255 562333.6032 562333.4199 562333.1143 159.6730 24.7568 0.0000 -4.2255 -3.2963 -1.5499 3.7005
99.0000 -28800.299026 12.5400 -22.8958 5015.3110 5017.8190 5021.5810 5027.8510 93.7543 12.4395 0.0000 0.2376 4.1690 7.0664 14.1511
100.0000 -28675.306730 22.8970 -31.8104 122157.1139 122161.6933 122168.5624 122180.0110 107.0125 14.2059 0.0000 -0.6114 2.4774 4.9395 11.1189
101.0000 -28595.369954 31.4192 -67.7683 9273.6874 9279.9712 9289.3969 9305.1065 139.5630 22.3177 0.0000 -3.3656 -1.7422 0.3301 6.2253
102.0000 -28602.881126 4.5426 -55.9422 13784.9352 13785.8438 13787.2065 13789.4779 129.8969 19.8831 0.0000 -2.3778 -0.0570 2.2892 8.6266
103.0000 -28704.659813 -4.3140 -45.0586 9373.0634 9372.2006 9370.9064 9368.7494 119.6037 17.3969 0.0000 -1.5619 1.1453 3.5654 9.8715
104.0000 -28887.296292 8.1827 -39.2405 18647.9701 18649.6066 18652.0614 18656.1528 103.4836 15.4403 0.0000 -1.2038 1.6084 4.0420 10.3509
105.0000 -29085.551723 -13.7738 -32.5291 2550.6013 2547.8465 2543.7144 2536.8275 85.0161 13.0430 0.0000 -0.8974 1.6990 3.8943 9.5444
106.0000 -29262.081947 46.8067 -30.8898 7669.5785 7678.9398 7692.9818 7716.3852 90.2935 13.2553 0.0000 -0.6194 2.4127 4.8633 11.0733
107.0000 -29406.480409 -1.9559 29.5348 1760.8199 1760.4287 1759.8419 1758.8639 26.3254 -0.2763 0.0000 4.1827 10.2195 13.7243 21.4279
108.0000 -29410.771372 3.1268 10.9450 1709.8380 1710.4633 1711.4014 1712.9648 47.1387 3.8100 0.0000 2.6421 7.5612 10.5996 17.4821
109.0000 -29262.825823 15.7420 26.4543 207.7463 210.8947 215.6173 223.4883 18.1552 -0.5206 0.0000 3.7146 9.0792 12.2055 19.1031
110.0000 -29047.609079 7.7564 -4.5088 3741.7361 3743.2874 3745.6143 3749.4925 66.7217 7.3637 0.0000 1.3994 5.4800 8.1888 14.5225
111.0000 -28823.273155 -43.5530 30.1306 330.4643 321.7537 308.6878 286.9113 17.6977 -1.1273 0.0000 4.0344 9.6174 12.8163 19.7948
112.0000 -28664.669750 16.5410 35.6646 788.4344 791.7426 796.7048 804.9753 15.5855 -2.2565 0.0000 4.4570 10.2316 13.4553 20.3706
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