# 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 = 0.3"
@ 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 -29059.658929 79.8439 23.4719 -65.9051 -49.9363 -25.9831 13.9388 0.0000 8.6542 18.4346 25.8093 33.6206 37.6447 45.8628
1.0000 -29078.928662 -0.1240 25.3136 11.2989 11.2741 11.2369 11.1749 0.0000 8.4835 17.6590 24.4968 31.6996 35.3992 42.9380
2.0000 -29103.638401 7.8588 -15.3759 52.1928 53.7646 56.1222 60.0516 0.0000 4.0042 12.3026 19.0588 26.4085 30.2404 38.1263
3.0000 -29085.433947 31.5340 11.4142 -8.9608 -2.6540 6.8062 22.5732 0.0000 6.7852 15.5005 22.2190 29.3938 33.1040 40.7001
4.0000 -29034.329206 5.9903 20.2482 8.1518 9.3499 11.1470 14.1421 0.0000 7.7150 16.5112 23.1485 30.1800 33.8028 41.2020
5.0000 -28982.728296 5.0441 2.8403 20.7002 21.7091 23.2223 25.7443 0.0000 5.8883 14.8189 21.9792 29.7701 33.8400 42.2360
6.0000 -28946.733400 9.8561 -10.4936 37.2567 39.2279 42.1848 47.1129 0.0000 4.5443 13.1450 20.1427 27.7699 31.7527 39.9612
7.0000 -28940.605105 32.8425 -11.8051 4.4158 10.9843 20.8371 37.2583 0.0000 3.9728 12.1950 19.0352 26.5735 30.5338 38.7335
8.0000 -28986.057490 1.2812 11.8924 19.3296 19.5858 19.9702 20.6108 0.0000 7.1864 16.6861 24.1323 32.1659 36.3462 44.9480
9.0000 -29087.441546 31.0024 46.7376 -28.9790 -22.7785 -13.4778 2.0234 0.0000 12.1066 23.4064 31.4901 39.8437 44.0906 52.6791
10.0000 -29180.372405 16.4557 7.6719 10.5784 13.8696 18.8063 27.0341 0.0000 6.4370 15.1751 21.9690 29.2466 33.0151 40.7373
11.0000 -29213.838016 24.4501 13.7623 -8.5756 -3.6855 3.6495 15.8745 0.0000 6.5516 14.6179 20.8139 27.4297 30.8521 37.8630
12.0000 -29178.582139 17.2143 26.0625 -2.3378 1.1051 6.2693 14.8765 0.0000 9.2126 19.3500 26.9131 34.8757 38.9629 47.2855
13.0000 -29110.920836 15.7509 25.6166 -3.3795 -0.2293 4.4959 12.3714 0.0000 8.6821 18.0782 25.0674 32.4194 36.1922 43.8745
14.0000 -29062.301433 0.0325 28.1912 9.0609 9.0674 9.0772 9.0935 0.0000 8.9164 18.3217 25.2959 32.6286 36.3917 44.0559
15.0000 -29004.157389 16.4581 29.1473 -4.3532 -1.0616 3.8758 12.1048 0.0000 9.2247 18.7885 25.7915 33.0942 36.8227 44.3837
16.0000 -28952.451099 25.2109 24.2977 -11.5727 -6.5305 1.0328 13.6382 0.0000 8.6459 18.2595 25.4803 33.1173 37.0490 45.0755
17.0000 -28923.312416 12.7572 19.1106 3.9025 6.4540 10.2811 16.6598 0.0000 8.2634 18.2311 25.8839 34.0616 38.2948 46.9715
18.0000 -28919.482033 11.7940 36.1224 -0.4447 1.9141 5.4523 11.3493 0.0000 10.5567 21.0135 28.5694 36.3987 40.3823 48.4398
19.0000 -28897.901978 12.2797 3.3790 14.5103 16.9663 20.6502 26.7900 0.0000 5.7898 14.3533 21.1560 28.5212 32.3580 40.2567
20.0000 -28907.806492 14.1822 6.9715 13.7752 16.6116 20.8663 27.9574 0.0000 6.8094 16.3599 23.8681 31.9585 36.1621 44.7982
21.0000 -28966.700875 -2.2583 12.3234 21.7600 21.3084 20.6309 19.5017 0.0000 7.0748 16.2869 23.4709 31.1990 35.2133 43.4619
22.0000 -29017.724999 23.2090 33.6811 -14.2732 -9.6314 -2.6687 8.9358 0.0000 10.1863 20.6719 28.3961 36.4931 40.6421 49.0824
23.0000 -29069.604751 14.9564 34.2316 -6.6425 -3.6512 0.8357 8.3139 0.0000 10.2142 20.5981 28.1968 36.1277 40.1801 48.4039
24.0000 -29111.913633 11.3387 16.3704 8.8679 11.1356 14.5373 20.2066 0.0000 7.8180 17.4162 24.7756 32.6247 36.6821 44.9881
25.0000 -29115.739021 23.0088 11.1816 -3.6636 0.9382 7.8408 19.3452 0.0000 6.5839 15.1512 21.8128 28.9639 32.6735 40.2875
26.0000 -29079.752948 25.0601 34.7192 -15.5399 -10.5279 -3.0099 9.5202 0.0000 10.1879 20.3586 27.7391 35.4055 39.3120 47.2225
27.0000 -29018.708246 20.8748 15.7448 -2.8597 1.3152 7.5776 18.0150 0.0000 7.4717 16.6504 23.6901 31.1975 35.0777 43.0193
28.0000 -28930.048373 14.5274 35.1013 -8.1961 -5.2906 -0.9324 6.3313 0.0000 9.9685 19.8194 26.9752 34.4201 38.2182 45.9180
29.0000 -28837.253387 10.2000 38.6818 -6.4466 -4.4066 -1.3465 3.7535 0.0000 10.8192 21.5536 29.4077 37.6218 41.8265 50.3753
30.0000 -28781.313334 3.3748 33.8352 5.0400 5.7149 6.7274 8.4148 0.0000 10.1901 20.6397 28.3194 36.3563 40.4698 48.8292
31.0000 -28813.501256 0.6860 -15.2329 38.8647 39.0019 39.2077 39.5507 0.0000 2.9226 9.8800 15.6987 22.1085 25.4728 32.4310
32.0000 -28907.007178 19.2933 17.6439 -5.7214 -1.8628 3.9252 13.5719 0.0000 6.9085 14.8248 20.7870 27.0907 30.3338 36.9490
33.0000 -29046.905099 32.5517 28.4864 -23.0238 -16.5135 -6.7480 9.5279 0.0000 9.0430 18.5985 25.6878 33.1434 36.9703 44.7647
34.0000 -29166.065763 7.2095 26.1280 3.3510 4.7929 6.9557 10.5605 0.0000 8.3305 17.0299 23.4211 30.0989 33.5123 40.4411
35.0000 -29247.762403 5.4688 12.0077 15.1751 16.2688 17.9094 20.6438 0.0000 6.9190 15.8313 22.7290 30.1128 33.9362 41.7719
36.0000 -29268.785352 17.3095 -4.0974 16.2142 19.6761 24.8690 33.5238 0.0000 4.7852 12.8782 19.3980 26.4824 30.1769 37.7848
37.0000 -29252.465457 8.5379 -5.9137 24.7057 26.4133 28.9747 33.2436 0.0000 4.7281 13.1904 20.1175 27.7097 31.6888 39.9155
38.0000 -29170.444062 30.8986 38.1317 -25.0895 -18.9097 -9.6402 5.8092 0.0000 10.5808 20.8875 28.3458 36.0931 40.0426 48.0454
39.0000 -29083.813089 22.9812 8.4237 -3.7402 0.8561 7.7504 19.2410 0.0000 6.0674 14.3548 20.8858 27.9452 31.6215 39.1901
40.0000 -29000.011934 12.9513 37.4602 -7.3378 -4.7475 -0.8621 5.6136 0.0000 10.2777 20.1590 27.2590 34.6009 38.3332 45.8784
41.0000 -28929.079008 20.3647 18.9116 -3.6595 0.4134 6.5229 16.7052 0.0000 7.7722 16.8301 23.6776 30.9288 34.6622 42.2813
42.0000 -28927.478839 16.1787 -6.1806 18.2637 21.4995 26.3531 34.4424 0.0000 4.7777 13.3420 20.3469 28.0194 32.0389 40.3459
43.0000 -28988.694770 13.0516 25.9781 -1.2874 1.3229 5.2384 11.7642 0.0000 8.6869 18.0309 24.9696 32.2621 36.0025 43.6155
44.0000 -29049.579736 27.6219 21.5091 -6.6490 -1.1246 7.1620 20.9729 0.0000 8.5661 18.3031 25.5844 33.2486 37.1807 45.1831
45.0000 -29110.263731 0.8566 14.7405 20.6910 20.8624 21.1193 21.5477 0.0000 7.3868 16.5175 23.5134 30.9701 34.8232 42.7092
46.0000 -29154.223979 -21.7701 15.9556 37.8986 33.5446 27.0135 16.1284 0.0000 7.1352 15.7800 22.4072 29.4804 33.1391 40.6336
47.0000 -29168.297318 16.6651 32.2579 -11.3285 -7.9954 -2.9959 5.3367 0.0000 9.0978 18.0315 24.5008 31.2185 34.6418 41.5754
48.0000 -29170.480834 6.8006 35.9501 0.4553 1.8155 3.8556 7.2559 0.0000 10.0277 19.7577 26.7706 34.0364 37.7344 45.2182
49.0000 -29104.207122 27.8266 -16.3304 19.3490 24.9143 33.2623 47.1756 0.0000 3.3764 11.1057 17.5182 24.5546 28.2400 35.8500
50.0000 -29005.748128 26.6004 3.1947 2.1519 7.4720 15.4521 28.7523 0.0000 5.9778 14.8390 21.8701 29.4750 33.4337 41.5772
51.0000 -28926.638246 19.7045 2.5004 7.2304 11.1713 17.0827 26.9349 0.0000 5.9911 15.1276 22.4545 30.4255 34.5888 43.1764
52.0000 -28917.109396 17.0582 34.4313 -10.1632 -6.7515 -1.6340 6.8951 0.0000 10.0388 20.1573 27.5643 35.3039 39.2625 47.3043
53.0000 -28946.779021 21.5552 9.9780 5.0052 9.3163 15.7829 26.5605 0.0000 6.9271 16.0321 23.0599 30.5617 34.4388 42.3709
54.0000 -29013.145168 15.4183 -5.2426 19.4689 22.5525 27.1780 34.8871 0.0000 4.4951 12.2453 18.4802 25.2436 28.7665 36.0134
55.0000 -29098.003499 17.0357 25.0268 -3.4313 -0.0242 5.0865 13.6044 0.0000 8.9432 18.9278 26.4399 34.3916 38.4870 46.8503
56.0000 -29172.793666 -8.4375 29.7700 21.7277 20.0402 17.5090 13.2902 0.0000 9.7044 19.9410 27.4781 35.3594 39.3893 47.5706
57.0000 -29200.359207 14.1556 42.4070 -10.9626 -8.1315 -3.8848 3.1930 0.0000 11.0676 21.3715 28.7066 36.2579 40.0872 47.8138
58.0000 -29144.136082 9.0511 15.5161 7.7632 9.5734 12.2887 16.8142 0.0000 7.2694 16.2250 23.1214 30.4978 34.3178 42.1494
59.0000 -29050.672751 7.7885 35.5038 0.2418 1.7995 4.1361 8.0303 0.0000 10.3593 20.7860 28.4129 36.3799 40.4544 48.7309
60.0000 -28959.039504 0.6999 20.7970 14.2891 14.4290 14.6390 14.9889 0.0000 7.9346 16.9647 23.7669 30.9638 34.6684 42.2287
61.0000 -28907.197807 12.0862 -31.5256 55.9682 58.3855 62.0113 68.0544 0.0000 1.3732 8.1501 13.9941 20.4807 23.8945 30.9644
62.0000 -28906.734354 27.2010 -3.3638 2.1996 7.6398 15.8001 29.4006 0.0000 4.7885 12.9367 19.5615 26.8022 30.5918 38.4184
63.0000 -28949.425095 23.8781 12.1404 0.7010 5.4767 12.6401 24.5791 0.0000 7.3541 16.8808 24.2534 32.1447 36.2309 44.6054
64.0000 -28997.327270 5.4965 34.7453 -0.9261 0.1732 1.8222 4.5704 0.0000 9.6091 18.9765 25.7654 32.8255 36.4275 43.7316
65.0000 -29077.981525 1.9543 40.9789 4.8855 5.2763 5.8626 6.8397 0.0000 11.1475 21.8201 29.4922 37.4336 41.4740 49.6485
66.0000 -29117.734394 15.9392 -30.3453 32.0491 35.2369 40.0187 47.9883 0.0000 1.0129 7.5594 13.4021 20.0003 23.5064 30.8217
67.0000 -29072.303243 9.6019 15.6175 13.3506 15.2710 18.1515 22.9525 0.0000 7.4095 16.3028 23.0332 30.1564 33.8218 41.2984
68.0000 -28973.241542 9.8052 39.4917 -5.7738 -3.8127 -0.8712 4.0314 0.0000 10.8929 21.5414 29.2780 37.3355 41.4499 49.7981
69.0000 -28887.456574 19.1467 -35.5046 46.3615 50.1909 55.9349 65.5082 0.0000 0.9898 7.9096 13.9725 20.7406 24.3118 31.7200
70.0000 -28816.642152 8.1603 31.5486 1.1248 2.7569 5.2050 9.2852 0.0000 9.8683 20.2187 27.8791 35.9242 40.0499 48.4469
71.0000 -28780.760827 5.2180 -17.9033 42.4692 43.5128 45.0782 47.6872 0.0000 3.2916 11.2120 17.8411 25.1484 28.9859 36.9271
72.0000 -28797.122943 9.5453 5.7650 16.7929 18.7019 21.5655 26.3382 0.0000 6.5960 16.1307 23.7058 31.9160 36.1963 45.0138
73.0000 -28872.182999 25.6259 21.3307 -8.5559 -3.4307 4.2571 17.0700 0.0000 8.5378 18.4379 25.9277 33.8657 37.9551 46.3043
74.0000 -28987.669735 44.6752 5.3808 -17.2601 -8.3251 5.0775 27.4151 0.0000 6.4646 15.7559 23.0952 31.0195 35.1409 43.6137
75.0000 -29084.433430 -13.2483 -27.3426 61.6166 58.9670 54.9925 48.3683 0.0000 1.6879 8.7633 14.9523 21.8898 25.5626 33.2058
76.0000 -29130.198976 9.7329 33.5342 -0.7549 1.1917 4.1115 8.9780 0.0000 10.0262 20.2160 27.6717 35.4542 39.4316 47.5054
77.0000 -29124.796632 1.6389 -11.2725 36.1395 36.4673 36.9589 37.7784 0.0000 3.9523 11.9862 18.6365 25.9465 29.7815 37.7130
78.0000 -29110.526704 19.9567 -7.3531 27.3142 31.3056 37.2926 47.2709 0.0000 5.0737 13.9752 21.1488 28.9403 33.0024 41.3651
79.0000 -29078.388345 28.6965 24.2251 -16.0308 -10.2915 -1.6825 12.6657 0.0000 8.4416 17.7153 24.6481 31.9604 35.7188 43.3812
80.0000 -29026.977902 13.8319 5.5721 9.7906 12.5570 16.7065 23.6225 0.0000 5.8337 14.0956 20.6016 27.6157 31.2608 38.7500
81.0000 -28956.656674 10.1075 22.4423 3.5630 5.5845 8.6168 13.6705 0.0000 7.9979 16.8090 23.3800 30.2967 33.8469 41.0762
82.0000 -28886.684079 0.0801 30.9725 8.2762 8.2922 8.3162 8.3563 0.0000 9.4535 19.2255 26.4263 33.9727 37.8384 45.7003
83.0000 -28885.464341 29.5788 -0.6134 6.6713 12.5871 21.4607 36.2501 0.0000 5.4358 13.8176 20.4312 27.5450 31.2341 38.7980
84.0000 -28965.014159 7.0768 16.3715 9.5082 10.9236 13.0466 16.5850 0.0000 7.2341 15.8972 22.4942 29.5051 33.1218 40.5139
85.0000 -29092.058704 21.5410 7.4976 3.3678 7.6760 14.1383 24.9088 0.0000 6.4628 15.4105 22.4386 30.0129 33.9494 42.0395
86.0000 -29182.232236 3.8571 38.1620 1.4337 2.2051 3.3622 5.2908 0.0000 10.6585 21.1352 28.7534 36.6903 40.7437 48.9694
87.0000 -29205.598985 14.5906 5.1974 11.0895 14.0077 18.3849 25.6802 0.0000 6.1573 15.0138 22.0166 29.5829 33.5199 41.6173
88.0000 -29181.254820 17.3184 43.6904 -16.8656 -13.4019 -8.2064 0.4528 0.0000 11.1309 21.4095 28.7403 36.3048 40.1477 47.9149
89.0000 -29076.655702 19.7001 8.5145 7.6732 11.6132 17.5232 27.3733 0.0000 6.3147 14.5832 20.9203 27.6528 31.1221 38.2029
90.0000 -28947.984346 -8.0801 31.7841 16.1862 14.5702 12.1462 8.1062 0.0000 9.6243 19.5507 26.8704 34.5481 38.4838 46.4931
91.0000 -28871.922820 28.4566 11.0625 -7.6282 -1.9369 6.6001 20.8284 0.0000 6.9008 16.0251 23.1548 30.8286 34.8152 43.0071
92.0000 -28840.286522 18.4358 40.3551 -15.1331 -11.4460 -5.9152 3.3027 0.0000 10.9148 21.4312 29.0316 36.9244 40.9477 49.0999
93.0000 -28834.287083 18.9286 -19.1792 28.3761 32.1618 37.8404 47.3047 0.0000 3.1329 11.0623 17.7405 25.1199 28.9996 37.0335
94.0000 -28891.951828 18.1275 7.0861 10.2986 13.9241 19.3624 28.4261 0.0000 6.4508 15.2542 22.0855 29.3898 33.1673 40.8986
95.0000 -28976.950781 -2.2769 29.8841 12.8602 12.4048 11.7218 10.5833 0.0000 9.6157 19.8393 27.4325 35.4206 39.5210 47.8726
96.0000 -29060.064013 -5.2337 39.4482 10.7348 9.6881 8.1179 5.5011 0.0000 11.0978 22.0855 30.1027 38.4726 42.7525 51.4466
97.0000 -29171.767749 -19.0193 -10.8017 53.3149 49.5110 43.8052 34.2956 0.0000 3.5178 10.7792 16.7909 23.3953 26.8584 34.0177
98.0000 -29239.778300 17.5574 12.1413 5.2265 8.7380 14.0052 22.7839 0.0000 6.9602 15.8262 22.6511 29.9363 33.7030 41.4145
99.0000 -29239.013177 17.8572 27.4399 -9.4891 -5.9177 -0.5605 8.3681 0.0000 8.5326 17.4534 24.0556 30.9934 34.5534 41.8041
100.0000 -29192.170098 7.5406 -25.8314 41.6980 43.2061 45.4683 49.2385 0.0000 1.9756 9.2015 15.4606 22.4500 26.1435 33.8200
101.0000 -29103.000257 11.7164 14.6070 6.3526 8.6959 12.2108 18.0690 0.0000 7.0433 15.7055 22.3439 29.4200 33.0765 40.5590
102.0000 -28954.897669 20.4491 28.7030 -3.2283 0.8615 6.9963 17.2208 0.0000 9.8315 20.3864 28.1795 36.3367 40.5097 48.9839
103.0000 -28821.345789 13.3435 15.7349 6.7675 9.4362 13.4392 20.1109 0.0000 7.7419 17.3561 24.7551 32.6621 36.7542 45.1386
104.0000 -28722.440057 6.4515 -2.0072 24.1434 25.4337 27.3692 30.5949 0.0000 4.8513 12.7171 19.0168 25.8462 29.4037 36.7234
105.0000 -28681.476406 10.7394 -8.6228 27.0357 29.1836 32.4054 37.7751 0.0000 4.0451 11.6826 17.9220 24.7411 28.3080 35.6700
106.0000 -28750.759091 32.1772 6.0533 -6.5976 -0.1622 9.4910 25.5796 0.0000 5.7476 13.6636 19.8295 26.4378 29.8604 36.8744
107.0000 -28898.445776 28.4025 43.4918 -27.3888 -21.7083 -13.1875 1.0137 0.0000 11.0547 21.2188 28.4514 35.9048 39.6884 47.3314
108.0000 -29030.358100 21.4457 -1.9031 13.0329 17.3220 23.7557 34.4785 0.0000 5.2442 13.5816 20.1956 27.3237 31.0232 38.6119
109.0000 -29134.196518 14.7155 32.3608 -5.6472 -2.7041 1.7106 9.0683 0.0000 9.7450 19.6742 26.9379 34.5169 38.3890 46.2463
110.0000 -29222.071105 14.7616 28.3445 1.5641 4.5164 8.9449 16.3258 0.0000 9.8227 20.4721 28.3680 36.6520 40.8956 49.5226
111.0000 -29312.576469 24.1610 12.7250 -0.4011 4.4311 11.6794 23.7599 0.0000 7.4254 16.9473 24.2901 32.1329 36.1886 44.4912
112.0000 -29306.585823 -1.5929 18.4604 17.4781 17.1595 16.6816 15.8852 0.0000 7.7152 16.8513 23.8172 31.2335 35.0646 42.9046
113.0000 -29204.405253 13.4298 26.9418 -2.7151 -0.0292 3.9997 10.7146 0.0000 8.4025 17.0436 23.3570 29.9346 33.2914 40.0972
114.0000 -29061.534640 28.1129 42.3938 -27.4653 -21.8427 -13.4088 0.6476 0.0000 10.9983 21.3211 28.7299 36.4003 40.3043 48.2063
115.0000 -28942.030462 12.8903 32.8219 -1.8152 0.7628 4.6299 11.0750 0.0000 10.1328 20.5972 28.2854 36.3264 40.4403 48.7978
116.0000 -28843.504047 10.1996 24.6766 2.0752 4.1151 7.1750 12.2748 0.0000 8.7051 18.3839 25.6599 33.3581 37.3219 45.4144
117.0000 -28773.788612 10.4671 25.3432 1.2968 3.3902 6.5304 11.7639 0.0000 8.7306 18.3381 25.5457 33.1664 37.0894 45.0978
118.0000 -28750.258098 15.2788 -24.2559 32.7656 35.8214 40.4050 48.0444 0.0000 2.4488 10.2001 16.8581 24.2693 28.1793 36.2952
119.0000 -28815.461403 20.2007 -12.0293 21.2836 25.3237 31.3839 41.4843 0.0000 3.9309 11.9060 18.4588 25.6277 29.3777 37.1156
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