# 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 (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 -28929.454017 79.8439 76.2044 -91.7144 -75.7456 -51.7924 -11.8705 -25.8093 -17.1551 -7.3747 0.0000 7.8113 11.8354 20.0535
1.0000 -28966.892448 8.9546 -11.9863 19298.3323 19300.1232 19302.8096 19307.2869 145.0017 26.9814 4.0172 0.0000 0.8451 2.4926 7.4848
2.0000 -28986.454685 14.6607 -45.7986 304382.3724 304385.3045 304389.7028 304397.0331 211.2361 43.5574 8.3204 0.0000 -1.8873 -1.2243 2.3128
3.0000 -29019.710613 31.4752 42.6402 265.8368 272.1318 281.5744 297.3120 25.9048 -1.3616 -3.0968 0.0000 5.1534 8.2788 15.3217
4.0000 -29045.638929 57.9173 -37.8294 487248.4571 487260.0405 487277.4157 487306.3744 219.9858 42.0372 7.5143 0.0000 -1.1321 -0.1294 4.0079
5.0000 -29025.947383 7.6166 -32.8282 14201.6357 14203.1590 14205.4440 14209.2523 196.8412 38.0395 6.7040 0.0000 -0.8572 0.1462 4.0883
6.0000 -28978.626087 7.7268 26.8715 689.1777 690.7231 693.0411 696.9045 56.4837 6.5668 -1.0604 0.0000 3.9029 6.5960 13.0357
7.0000 -28910.622864 43.2561 -60.4434 644419.0257 644427.6769 644440.6537 644462.2818 274.8359 55.1124 10.6160 0.0000 -2.8070 -2.2993 1.3018
8.0000 -28820.714898 109.5910 -77.3237 6561577786.6000 6561577808.5200 6561577841.3900 6561577896.1900 329.6058 64.5892 12.8316 0.0000 -4.1552 -4.1321 -1.2650
9.0000 -28740.917280 -1078.2400 -211.8230 895257.2714 895041.6232 894718.1510 894179.0305 686.7929 142.3272 31.1596 0.0000 -14.2404 -17.3058 -18.0367
10.0000 -28694.198282 30.8002 4.7898 1666.4667 1672.6267 1681.8668 1697.2668 102.8513 18.5570 1.9180 0.0000 2.2596 4.4722 10.4303
11.0000 -28746.262085 -157.8390 -35.0165 1450145.8014 1450114.2335 1450066.8817 1449987.9620 221.5147 41.9615 7.3178 0.0000 -0.7823 0.4392 5.0800
12.0000 -28875.811280 -248.9270 -13.1743 6860.9338 6811.1483 6736.4702 6612.0065 160.4702 29.7731 4.4192 0.0000 0.9251 2.7293 8.1913
13.0000 -28998.872775 59.0075 5.7994 59667.2859 59679.0874 59696.7896 59726.2933 121.0495 19.1787 1.8227 0.0000 2.3117 4.5020 10.3088
14.0000 -29099.910329 -2.9859 -71.7736 1297030.5071 1297029.9099 1297029.0142 1297027.5212 300.2625 60.6055 12.0555 0.0000 -3.7137 -3.5206 -0.3477
15.0000 -29177.070758 7.5492 13.6681 18519.1295 18520.6394 18522.9042 18526.6788 92.0765 13.6084 0.6435 0.0000 2.8304 5.1250 10.9368
16.0000 -29219.786930 45.4171 13.1000 3511.8531 3520.9365 3534.5616 3557.2702 93.9726 14.7372 0.8431 0.0000 2.8906 5.2900 11.4232
17.0000 -29190.407132 -5.3482 -12.7171 7867.2942 7866.2246 7864.6201 7861.9460 157.9259 29.3695 4.3346 0.0000 0.9345 2.7172 8.0882
18.0000 -29099.552903 18.4574 10.5723 3201.0056 3204.6971 3210.2343 3219.4630 94.0610 14.6744 0.9862 0.0000 2.5410 4.7010 10.2516
19.0000 -29024.011915 31.2521 -4.2782 71378.7549 71385.0053 71394.3809 71410.0070 145.7593 24.0018 3.0480 0.0000 1.4301 3.2434 8.3582
20.0000 -28993.515988 3.8296 -31.4574 22020.6379 22021.4038 22022.5527 22024.4675 176.9670 37.0116 6.6215 0.0000 -0.5969 0.6431 5.2781
21.0000 -28983.154174 69.1205 -68.0473 641702.6761 641716.5002 641737.2363 641771.7966 308.7195 60.4210 11.7269 0.0000 -3.3326 -2.9523 0.5735
22.0000 -28972.375652 -74.7648 -47.8311 15493.1394 15478.1864 15455.7570 15418.3746 235.8652 47.2951 8.8562 0.0000 -1.8790 -1.0969 2.8119
23.0000 -28995.826230 40.2561 -31.8295 6931.1108 6939.1620 6951.2388 6971.3669 190.0199 38.7743 6.8262 0.0000 -0.5301 0.7991 5.6753
24.0000 -29010.764971 83.7133 -25.1874 21089.9604 21106.7031 21131.8171 21173.6738 193.4321 37.0105 6.1011 0.0000 0.0629 1.6357 6.9041
25.0000 -28985.352390 147.0840 -27.9742 376903.2058 376932.6226 376976.7478 377050.2898 205.6954 37.8256 6.3126 0.0000 -0.3110 1.0005 5.6068
26.0000 -28952.183726 -80.4831 -42.9001 283244291.9830 283244275.8860 283244251.7410 283244211.5000 255.1261 46.4740 8.2996 0.0000 -1.4863 -0.5863 3.4139
27.0000 -28926.952212 7.8612 2.6253 79440.7749 79442.3471 79444.7055 79448.6361 131.4940 21.0768 2.2371 0.0000 2.0409 4.1138 9.6874
28.0000 -28903.745686 26.7090 13.2920 8144.4732 8149.8150 8157.8277 8171.1822 99.6307 14.7906 0.7952 0.0000 2.8660 5.2184 11.1923
29.0000 -28866.027437 316.7120 -74.9111 162738266173000.0000 162738266173000.0000 162738266173000.0000 162738266173000.0000 308.0741 62.9713 12.5561 0.0000 -3.8964 -3.7188 -0.4781
30.0000 -28868.688024 2.2484 -98.1947 739396.4220 739396.8717 739397.5462 739398.6704 359.0732 75.0012 15.5759 0.0000 -5.7464 -6.2158 -3.9024
31.0000 -28911.453982 22.5192 -19.9049 7460.8455 7465.3493 7472.1051 7483.3647 178.0780 34.0866 5.4060 0.0000 0.4811 2.2008 7.6849
32.0000 -28984.946444 133.8160 -70.9403 36860642092.5000 36860642119.3000 36860642159.4000 36860642226.3000 293.0958 60.1510 11.9753 0.0000 -3.6100 -3.3459 0.0115
33.0000 -29042.105505 -327.2840 -143.7090 2513707823.7200 2513707758.2700 2513707660.0800 2513707496.4400 497.6198 101.7303 21.7402 0.0000 -9.2290 -10.8343 -10.0255
34.0000 -29045.874855 94.1541 -89.8015 11367505.6214 11367524.4522 11367552.6984 11367599.7755 361.1950 72.4872 14.6404 0.0000 -4.9996 -5.1586 -2.3270
35.0000 -29006.752321 -21.4078 -174.3360 8198678.6676 8198674.3860 8198667.9637 8198657.2598 552.0998 117.1413 25.7094 0.0000 -11.6481 -14.0845 -14.4317
36.0000 -28969.163492 6.8900 -51.3471 15259.5191 15260.8971 15262.9641 15266.4091 259.3352 50.9805 9.4842 0.0000 -2.0631 -1.2850 2.7100
37.0000 -28937.532876 -15.6997 -23.5579 9901.9253 9898.7854 9894.0755 9886.2257 179.5914 35.0255 5.7815 0.0000 0.1296 1.6849 6.8633
38.0000 -28962.369394 21.1230 -46.4711 123742.2162 123746.4408 123752.7777 123763.3392 239.5249 47.3450 8.7514 0.0000 -1.7299 -0.8691 3.1939
39.0000 -28998.491067 59.8386 -38.6683 22801.6420 22813.6097 22831.5613 22861.4806 230.5169 44.0470 7.8143 0.0000 -1.0535 0.0891 4.6538
40.0000 -29023.094858 -41.5734 3.8590 14281.0364 14272.7218 14260.2498 14239.4631 118.2845 19.6889 2.0464 0.0000 2.1538 4.2921 10.0433
41.0000 -29021.726997 177.5740 -208.0840 51694538.8801 51694574.3950 51694627.6674 51694716.4546 682.0881 140.5966 30.6689 0.0000 -13.9680 -16.9652 -17.6709
42.0000 -28992.704566 -258.5520 -162.1760 83446148.2866 83446096.5763 83446019.0107 83445889.7348 549.0383 112.9468 24.3442 0.0000 -10.5329 -12.4664 -11.8671
43.0000 -28934.085176 -1.4682 -65.8524 3501894.2466 3501893.9530 3501893.5125 3501892.7784 279.9736 57.7930 11.3791 0.0000 -3.1414 -2.6588 1.1306
44.0000 -28867.756050 -79.0976 -28.7388 169919.3353 169903.5158 169879.7865 169840.2377 186.2464 36.6625 6.3162 0.0000 -0.3929 0.8918 5.5003
45.0000 -28850.666753 -19.5392 -54.5575 4275.2782 4271.3704 4265.5086 4255.7390 228.1552 50.0903 9.7901 0.0000 -2.2871 -1.5222 2.6721
46.0000 -28908.270934 133.5690 -61.0277 824050228.3390 824050255.0520 824050295.1230 824050361.9070 317.9859 59.4886 11.0737 0.0000 -2.6219 -1.8910 2.3074
47.0000 -29027.723976 -50.6995 -146.6760 9327354.2659 9327344.1260 9327328.9162 9327303.5664 490.1324 103.0999 22.1676 0.0000 -9.4098 -11.0307 -10.1418
48.0000 -29178.930707 159.0390 -189.7440 1595821266.9900 1595821298.7900 1595821346.5000 1595821426.0200 633.3889 130.3657 28.2335 0.0000 -12.5336 -15.0393 -15.0454
49.0000 -29269.653711 52.2383 -153.8520 140490988.4370 140490998.8850 140491014.5570 140491040.6760 547.9474 109.2653 23.2281 0.0000 -9.9612 -11.7857 -11.2575
50.0000 -29285.167692 15.8961 -98.3968 21996.8779 22000.0572 22004.8260 22012.7741 326.2995 73.0448 15.5136 0.0000 -5.7419 -6.1635 -3.6270
51.0000 -29195.403752 42.5510 -85.1899 4308068.9747 4308077.4850 4308090.2503 4308111.5258 360.0283 70.6557 14.0654 0.0000 -4.6400 -4.6872 -1.7416
52.0000 -29059.623252 61.4984 -99.6347 568948826.0250 568948838.3240 568948856.7740 568948887.5230 410.4878 80.7290 16.2357 0.0000 -5.5724 -5.7831 -2.7518
53.0000 -28895.508717 50.5472 -59.5279 38619.1432 38629.2526 38644.4168 38669.6904 251.4612 53.1362 10.4308 0.0000 -2.7161 -2.1378 1.6954
54.0000 -28772.710215 -2.5173 -20.9717 3021.5150 3021.0115 3020.2564 3018.9977 151.7910 31.0178 5.1789 0.0000 0.1663 1.6169 6.4352
55.0000 -28733.921491 -3.8169 8.8228 16058.1442 16057.3808 16056.2358 16054.3273 110.9947 17.9587 1.5096 0.0000 2.6307 4.9994 11.2080
56.0000 -28791.515777 -303.8380 -76.1593 456508593769.0000 456508593708.0000 456508593617.0000 456508593465.0000 332.8223 65.6383 12.8936 0.0000 -3.9002 -3.6638 -0.2459
57.0000 -28909.811602 30.2468 44.8969 608.2040 614.2534 623.3274 638.4508 34.4392 -0.7169 -3.2044 0.0000 5.4497 8.7598 16.2100
58.0000 -29050.248734 -142.0630 -101.9150 6691597.0866 6691568.6740 6691526.0551 6691455.0236 362.1040 76.9483 16.0918 0.0000 -6.0046 -6.5322 -4.2330
59.0000 -29201.171290 -18.1520 -159.1500 38048726.6790 38048723.0486 38048717.6030 38048708.5270 557.9720 113.2848 24.1141 0.0000 -10.2173 -12.0015 -11.1530
60.0000 -29316.206387 -496.4690 -82.9806 2101181044.1000 2101180944.8000 2101180795.8600 2101180547.6300 357.2487 70.2440 13.8839 0.0000 -4.3769 -4.2623 -0.9405
61.0000 -29345.843555 67.8596 -61.9762 2242521.0429 2242534.6149 2242554.9727 2242588.9025 298.2215 58.3673 11.0828 0.0000 -2.7407 -2.0701 2.0349
62.0000 -29257.680957 3.1875 -26.3136 4777980614.6700 4777980615.3100 4777980616.2700 4777980617.8600 187.8222 35.8369 6.0316 0.0000 -0.1868 1.1776 5.9104
63.0000 -29074.404922 31.4305 -81.3679 317524.2970 317530.5831 317540.0122 317555.7275 330.9243 66.4823 13.3552 0.0000 -4.4706 -4.5520 -1.8220
64.0000 -28873.118029 466.8890 -115.8570 3902680827530.0000 3902680827620.0000 3902680827760.0000 3902680827990.0000 367.7466 81.7472 17.7253 0.0000 -7.1705 -8.1226 -6.4046
65.0000 -28686.507102 68.8135 -57.0937 214635.0286 214648.7913 214669.4353 214703.8421 265.8374 53.5588 10.2421 0.0000 -2.4688 -1.7774 2.2410
66.0000 -28611.872244 18.4308 3.3678 14543.4758 14547.1619 14552.6912 14561.9066 131.2743 21.6334 2.2839 0.0000 2.2237 4.4613 10.4837
67.0000 -28628.448323 101.3970 -68.1638 45805116.1486 45805136.4280 45805166.8471 45805217.5456 273.5737 57.5732 11.5361 0.0000 -3.4160 -3.0931 0.3536
68.0000 -28729.874156 45.5338 -85.7351 6323136.5958 6323145.7025 6323159.3627 6323182.1296 341.6285 69.6275 14.0649 0.0000 -4.6891 -4.7410 -1.7412
69.0000 -28903.774233 -51.6709 -11.4776 22313.0683 22302.7341 22287.2328 22261.3974 136.0570 26.2724 3.9357 0.0000 0.8938 2.5715 7.6469
70.0000 -29112.607357 115.6990 -170.4060 10864065333.8000 10864065357.0000 10864065391.7000 10864065449.5000 592.4270 119.2831 25.5561 0.0000 -11.1386 -13.2687 -12.9661
71.0000 -29257.839372 -162.1230 -202.1030 2053792914.5700 2053792882.1500 2053792833.5100 2053792752.4500 627.3530 132.9515 29.4834 0.0000 -13.7147 -16.7609 -17.7401
72.0000 -29315.590186 -218.1930 -114.9250 38244932144.8000 38244932101.2000 38244932035.7000 38244931926.6000 443.4443 87.5743 18.0610 0.0000 -6.9179 -7.7022 -5.7025
73.0000 -29285.476131 -849.3450 -44.1193 1122167477.6100 1122167307.7400 1122167052.9400 1122166628.2700 270.5013 49.9517 8.8230 0.0000 -1.3015 -0.1196 4.7177
74.0000 -29156.517908 132.2790 -117.5030 14947095.7883 14947122.2440 14947161.9277 14947228.0671 436.2935 88.9770 18.4894 0.0000 -7.0107 -7.7285 -5.4111
75.0000 -28998.814347 -107.0840 -52.8965 357267965.1930 357267943.7760 357267911.6510 357267858.1090 277.3035 53.4684 9.8898 0.0000 -2.0228 -1.1004 3.3745
76.0000 -28837.127926 47.2168 -39.1445 274548.6616 274558.1050 274572.2700 274595.8784 235.9260 45.2957 7.9939 0.0000 -1.0119 0.2010 4.9628
77.0000 -28711.507021 -18.6838 -75.5081 90965.8142 90962.0775 90956.4723 90947.1305 308.2749 63.7868 12.7369 0.0000 -3.8389 -3.5502 0.0543
78.0000 -28673.481221 -92.7978 -132.1700 571050415.7820 571050397.2230 571050369.3830 571050322.9840 475.1344 97.5329 20.4899 0.0000 -8.1177 -9.1843 -7.3053
79.0000 -28760.875061 25.8778 -104.4310 1305885.1878 1305890.3633 1305898.1267 1305911.0655 369.3395 78.3855 16.4567 0.0000 -6.1533 -6.6835 -4.2652
80.0000 -28934.074251 63.2922 -74.4991 103212.8124 103225.4708 103244.4585 103276.1046 299.6161 62.7935 12.5620 0.0000 -3.7909 -3.5111 0.0239
81.0000 -29114.790767 -53.8330 -87.0616 431456.5564 431445.7898 431429.6399 431402.7234 314.1160 67.0110 13.9334 0.0000 -4.9670 -5.2277 -2.7065
82.0000 -29229.909825 -113.6630 -161.1490 2459818712.2400 2459818689.5100 2459818655.4100 2459818598.5800 565.0326 114.3670 24.3709 0.0000 -10.3799 -12.2242 -11.4676
83.0000 -29280.279751 28.7035 -125.4020 348754.0643 348759.8050 348768.4161 348782.7678 457.8206 92.5492 19.3919 0.0000 -7.7630 -8.8506 -7.2990
84.0000 -29257.266531 -5.6946 -51.9425 57104.1771 57103.0382 57101.3298 57098.4825 252.5249 50.1751 9.4654 0.0000 -2.1545 -1.4309 2.4672
85.0000 -29135.517061 -31.3918 -38.9498 8644200.4758 8644194.1975 8644184.7799 8644169.0841 227.2185 43.4046 7.7489 0.0000 -1.1591 -0.1205 4.1530
86.0000 -28949.825943 -195.1070 -52.1748 83639046666.3000 83639046627.3000 83639046568.8000 83639046471.2000 256.2102 50.5960 9.5466 0.0000 -2.1186 -1.3335 2.7683
87.0000 -28760.298699 280.6280 -150.0790 740195727.8890 740195784.0150 740195868.2030 740196008.5170 525.2449 107.2531 22.8236 0.0000 -9.5518 -11.1340 -10.0318
88.0000 -28634.551881 2.3527 -118.3410 152395.1327 152395.6032 152396.3090 152397.4854 444.3115 89.3805 18.5390 0.0000 -7.1522 -7.9871 -5.9933
89.0000 -28623.074186 -16.4728 5.6475 6184561.9721 6184558.6775 6184553.7357 6184545.4993 117.4314 17.7814 1.6424 0.0000 2.1412 4.1484 9.4436
90.0000 -28711.726789 102.1960 -49.9407 6408662.4870 6408682.9263 6408713.5852 6408764.6833 254.4292 50.2033 9.3521 0.0000 -1.8701 -0.9446 3.4625
91.0000 -28873.109615 12.9245 -26.1432 589757.1205 589759.7054 589763.5827 589770.0450 197.1930 36.7884 6.1161 0.0000 -0.1004 1.3479 6.3054
92.0000 -29074.768654 31.8323 -120.6400 392051630.6890 392051637.0550 392051646.6050 392051662.5210 432.9360 88.9126 18.7210 0.0000 -7.3685 -8.2847 -6.3749
93.0000 -29218.725466 379.6220 -135.8170 136241831.0930 136241907.0180 136242020.9050 136242210.7160 493.1507 99.4187 20.9230 0.0000 -8.4482 -9.6630 -8.0602
94.0000 -29281.230248 81.9554 -16.1947 10924.6324 10941.0235 10965.6101 11006.5878 164.0451 31.2802 4.8216 0.0000 0.7004 2.4397 7.8395
95.0000 -29241.605158 58.8091 -121.0820 303434.1820 303445.9439 303463.5866 303492.9912 406.9392 87.8888 18.7345 0.0000 -7.3901 -8.2895 -6.2823
96.0000 -29143.753305 8.3143 -85.4664 995254.8899 995256.5528 995259.0471 995263.2043 320.2356 67.6471 13.8993 0.0000 -4.7109 -4.7829 -1.7931
97.0000 -29015.187754 50.0087 -84.3742 175684.7159 175694.7176 175709.7202 175734.7246 333.7739 68.5936 13.8699 0.0000 -4.5844 -4.5988 -1.5380
98.0000 -28904.114886 536.8320 -111.8350 4010300609340.0000 4010300609440.0000 4010300609600.0000 4010300609870.0000 427.6910 84.9362 17.5439 0.0000 -6.7568 -7.5486 -5.6856
99.0000 -28824.354860 -20.1181 -109.3390 297062.8754 297058.8518 297052.8164 297042.7573 385.6054 81.6435 17.1545 0.0000 -6.5160 -7.1599 -4.8951
100.0000 -28828.564711 240.9130 -131.3400 6316928394.9200 6316928443.1000 6316928515.3800 6316928635.8300 460.7213 94.2025 20.0314 0.0000 -8.3039 -9.6218 -8.4553
101.0000 -28874.404745 20.4227 -58.3058 153676.3276 153680.4122 153686.5390 153696.7503 277.3009 54.8189 10.4321 0.0000 -2.5676 -1.9231 1.9800
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