# 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 = 0.1"
@ 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 -28874.667568 79.8439 -66.0410 -68.6237 -60.6393 -52.6549 -44.6705 -36.6861 -28.7017 -20.7173 -12.7329 -4.7486 3.2358 11.2202 0.0000 -3.5343 -2.7186 -1.2432 0.7545 3.1737 5.9356 8.9783 10.9174 12.2518 13.6166 15.0096 16.4287 17.8721 19.3380 20.8247 22.3308 23.8549 25.3955 26.9516 28.5220 30.1056 31.7014 33.3085 36.5534 39.8338 43.1442
0.4000 -28888.495501 10.1283 -36.0346 -2.9743 -1.9615 -0.9487 0.0641 1.0770 2.0898 3.1026 4.1154 5.1283 6.1411 7.1539 0.0000 -1.2224 0.9389 2.8504 5.1675 7.8109 10.7189 13.8425 15.8035 17.1426 18.5048 19.8884 21.2917 22.7134 24.1520 25.6062 27.0749 28.5569 30.0513 31.5571 33.0734 34.5994 36.1344 37.6775 40.7858 43.9194 47.0741
0.8000 -28907.358938 29.1152 -15.6728 -24.3309 -21.4194 -18.5079 -15.5964 -12.6848 -9.7733 -6.8618 -3.9503 -1.0388 1.8728 4.7843 0.0000 0.4823 3.7841 6.1034 8.7427 11.6368 14.7359 18.0008 20.0262 21.4007 22.7927 24.2009 25.6241 27.0611 28.5108 29.9723 31.4445 32.9268 34.4182 35.9180 37.4256 38.9404 40.4616 41.9888 45.0589 48.1471 51.2499
1.2000 -28922.360820 -5.2037 -23.8761 11.2506 10.7302 10.2098 9.6894 9.1691 8.6487 8.1283 7.6079 7.0876 6.5672 6.0468 0.0000 -0.0495 3.1224 5.4729 8.1894 11.1976 14.4401 17.8722 20.0074 21.4585 22.9296 24.4193 25.9260 27.4485 28.9855 30.5359 32.0986 33.6727 35.2573 36.8515 38.4545 40.0657 41.6843 43.3096 46.5784 49.8676 53.1736
1.6000 -28959.368339 19.1486 -32.8340 -12.0506 -10.1357 -8.2209 -6.3060 -4.3911 -2.4763 -0.5614 1.3534 3.2683 5.1832 7.0980 0.0000 -0.8037 1.8511 4.0118 6.5753 9.4618 12.6092 15.9690 18.0703 19.5024 20.9572 22.4330 23.9282 25.4414 26.9712 28.5164 30.0758 31.6483 33.2329 34.8286 36.4347 38.0502 39.6745 41.3068 44.5928 47.9035 51.2346
2.0000 -28989.987849 18.7505 -6.4154 -14.8953 -13.0202 -11.1452 -9.2701 -7.3951 -5.5200 -3.6450 -1.7699 0.1051 1.9802 3.8552 0.0000 1.3713 5.4645 8.1394 11.1084 14.3077 17.6890 21.2149 23.3875 24.8564 26.3400 27.8371 29.3465 30.8672 32.3982 33.9385 35.4875 37.0443 38.6081 40.1785 41.7547 43.3361 44.9224 46.5129 49.7050 52.9093 56.1228
2.4000 -29016.854197 18.2293 -57.3397 -7.9534 -6.1305 -4.3076 -2.4846 -0.6617 1.1612 2.9842 4.8071 6.6300 8.4530 10.2759 0.0000 -2.7943 -1.5231 0.0772 2.1377 4.5631 7.2807 10.2337 12.0995 13.3774 14.6801 16.0055 17.3520 18.7179 20.1016 21.5019 22.9173 24.3467 25.7890 27.2432 28.7084 30.1836 31.6680 33.1610 36.1695 39.2042 42.2605
2.8000 -29047.675416 36.6379 -46.0990 -28.1247 -24.4609 -20.7971 -17.1333 -13.4695 -9.8057 -6.1419 -2.4782 1.1856 4.8494 8.5132 0.0000 -2.0542 -0.5391 1.0765 3.1051 5.4635 8.0873 10.9260 12.7155 13.9398 15.1870 16.4553 17.7430 19.0488 20.3711 21.7088 23.0607 24.4257 25.8028 27.1911 28.5896 29.9977 31.4145 32.8393 35.7106 38.6067 41.5237
3.2000 -29084.951957 1.8447 -45.3748 6.5797 6.7641 6.9486 7.1331 7.3175 7.5020 7.6865 7.8709 8.0554 8.2399 8.4243 0.0000 -1.9631 -0.2881 1.4396 3.6019 6.1144 8.9115 11.9411 13.8530 15.1619 16.4960 17.8533 19.2323 20.6312 22.0486 23.4832 24.9337 26.3989 27.8777 29.3692 30.8723 32.3862 33.9101 35.4432 38.5340 41.6536 44.7973
3.6000 -29118.374099 24.8524 -12.8510 -20.4837 -17.9984 -15.5132 -13.0280 -10.5427 -8.0575 -5.5723 -3.0870 -0.6018 1.8834 4.3687 0.0000 0.6538 3.9375 6.1893 8.7282 11.4926 14.4362 17.5231 19.4321 20.7252 22.0331 23.3546 24.6886 26.0340 27.3900 28.7556 30.1300 31.5126 32.9025 34.2993 35.7023 37.1109 38.5246 39.9430 42.7921 45.6550 48.5289
4.0000 -29144.982388 -3.5408 -45.2862 11.9966 11.6425 11.2885 10.9344 10.5803 10.2262 9.8722 9.5181 9.1640 8.8099 8.4559 0.0000 -1.9634 -0.3311 1.3578 3.4712 5.9263 8.6587 11.6177 13.4848 14.7630 16.0657 17.3911 18.7376 20.1036 21.4876 22.8885 24.3048 25.7356 27.1796 28.6361 30.1040 31.5824 33.0706 34.5679 37.5867 40.6338 43.7047
4.4000 -29166.104214 13.8578 -49.3701 -4.4523 -3.0665 -1.6808 -0.2950 1.0908 2.4766 3.8623 5.2481 6.6339 8.0197 9.4054 0.0000 -2.1090 -0.3571 1.4234 3.6332 6.1827 9.0039 12.0441 13.9557 15.2618 16.5910 17.9414 19.3115 20.6996 22.1044 23.5247 24.9591 26.4066 27.8662 29.3369 30.8179 32.3083 33.8074 35.3144 38.3498 41.4095 44.4896
4.8000 -29178.288579 11.7181 -11.5494 -7.2479 -6.0761 -4.9043 -3.7325 -2.5607 -1.3888 -0.2170 0.9548 2.1266 3.2984 4.4702 0.0000 0.9028 4.5742 7.0466 9.8171 12.8214 16.0111 19.3488 21.4100 22.8053 24.2158 25.6402 27.0776 28.5266 29.9865 31.4563 32.9352 34.4223 35.9170 37.4187 38.9267 40.4404 41.9593 43.4830 46.5427 49.6162 52.7007
5.2000 -29174.508724 14.4604 -8.7587 -10.7041 -9.2580 -7.8120 -6.3660 -4.9199 -3.4739 -2.0278 -0.5818 0.8643 2.3103 3.7563 0.0000 0.9062 4.1918 6.3735 8.8039 11.4273 14.2017 17.0953 18.8782 20.0835 21.3007 22.5289 23.7670 25.0143 26.2699 27.5330 28.8031 30.0794 31.3615 32.6487 33.9406 35.2368 36.5368 37.8403 40.4562 43.0818 45.7150
5.6000 -29154.749533 6.2034 -31.3674 0.6404 1.2607 1.8811 2.5014 3.1218 3.7421 4.3624 4.9828 5.6031 6.2235 6.8438 0.0000 -0.7459 1.8137 3.8792 6.3204 9.0602 12.0395 15.2122 17.1932 18.5419 19.9110 21.2989 22.7041 24.1253 25.5612 27.0107 28.4727 29.9462 31.4304 32.9243 34.4272 35.9384 37.4571 38.9827 42.0525 45.1433 48.2514
6.0000 -29131.453860 20.5575 -29.6161 -13.5054 -11.4496 -9.3939 -7.3381 -5.2824 -3.2266 -1.1709 0.8849 2.9406 4.9964 7.0521 0.0000 -0.4559 2.4357 4.6460 7.2134 10.0609 13.1303 16.3772 18.3958 19.7669 21.1564 22.5628 23.9847 25.4208 26.8701 28.3315 29.8039 31.2864 32.7783 34.2788 35.7870 37.3024 38.8244 40.3523 43.4238 46.5131 49.6168
6.4000 -29103.154622 7.1540 -17.9570 -2.0559 -1.3405 -0.6251 0.0903 0.8057 1.5211 2.2365 2.9519 3.6673 4.3827 5.0982 0.0000 0.2373 3.1826 5.2675 7.6351 10.2220 12.9809 15.8759 17.6662 18.8789 20.1052 21.3442 22.5946 23.8555 25.1261 26.4053 27.6926 28.9872 30.2885 31.5958 32.9086 34.2264 35.5487 36.8751 39.5387 42.2141 44.8988
6.8000 -29070.495937 11.2515 -25.4903 -5.1161 -3.9909 -2.8658 -1.7406 -0.6154 0.5097 1.6349 2.7600 3.8852 5.0103 6.1355 0.0000 -0.3250 2.3362 4.3504 6.6833 9.2653 12.0439 14.9789 16.8016 18.0390 19.2923 20.5603 21.8417 23.1355 24.4405 25.7559 27.0807 28.4142 29.7556 31.1043 32.4595 33.8207 35.1874 36.5590 39.3152 42.0860 44.8684
7.2000 -29028.398604 13.3976 -21.9181 -7.5497 -6.2099 -4.8701 -3.5304 -2.1906 -0.8508 0.4889 1.8287 3.1685 4.5082 5.8480 0.0000 0.0268 2.9882 5.1285 7.5729 10.2535 13.1195 16.1323 17.9977 19.2620 20.5412 21.8340 23.1393 24.4560 25.7831 27.1199 28.4653 29.8188 31.1795 32.5469 33.9203 35.2993 36.6832 38.0716 40.8604 43.6622 46.4746
7.6000 -28994.360461 -3.9830 -20.1805 9.5307 9.1324 8.7341 8.3358 7.9375 7.5392 7.1409 6.7426 6.3443 5.9460 5.5477 0.0000 0.1468 3.1827 5.3585 7.8403 10.5614 13.4717 16.5327 18.4288 19.7144 21.0155 22.3307 23.6591 24.9994 26.3507 27.7120 29.0827 30.4618 31.8486 33.2426 34.6431 36.0494 37.4612 38.8779 41.7241 44.5850 47.4574
8.0000 -28962.062934 27.6751 3.8910 -25.2938 -22.5263 -19.7588 -16.9913 -14.2238 -11.4563 -8.6888 -5.9213 -3.1538 -0.3862 2.3813 0.0000 2.0919 6.4481 9.1360 12.0581 15.1608 18.4043 21.7581 23.8133 25.1986 26.5947 28.0008 29.4157 30.8388 32.2693 33.7064 35.1495 36.5981 38.0515 39.5093 40.9710 42.4362 43.9044 45.3754 48.3241 51.2798 54.2405
8.4000 -28920.473562 17.7368 -27.2759 -11.3069 -9.5332 -7.7595 -5.9858 -4.2121 -2.4385 -0.6648 1.1089 2.8826 4.6563 6.4300 0.0000 -0.3715 2.4957 4.6962 7.2636 10.1232 13.2175 16.5018 18.5485 19.9407 21.3530 22.7839 24.2319 25.6958 27.1742 28.6662 30.1705 31.6864 33.2127 34.7488 36.2939 37.8471 39.4079 40.9755 44.1292 47.3039 50.4958
8.8000 -28908.053994 12.2154 -7.0007 -8.2729 -7.0513 -5.8298 -4.6083 -3.3867 -2.1652 -0.9436 0.2779 1.4994 2.7210 3.9425 0.0000 1.2923 5.2417 7.8195 10.6766 13.7512 16.9968 20.3777 22.4594 23.8662 25.2867 26.7197 28.1641 29.6190 31.0834 32.5565 34.0375 35.5256 37.0204 38.5211 40.0271 41.5380 43.0533 44.5725 47.6210 50.6805 53.7484
9.2000 -28898.482737 9.1167 -52.4537 0.7795 1.6911 2.6028 3.5145 4.4261 5.3378 6.2495 7.1612 8.0728 8.9845 9.8962 0.0000 -2.2749 -0.4493 1.4409 3.8015 6.5383 9.5786 12.8659 14.9378 16.3553 17.7992 19.2677 20.7588 22.2709 23.8024 25.3518 26.9179 28.4994 30.0951 31.7040 33.3250 34.9573 36.5999 38.2520 41.5820 44.9417 48.3262
9.6000 -28899.071221 27.4084 -41.3365 -19.1874 -16.4465 -13.7057 -10.9648 -8.2240 -5.4832 -2.7423 -0.0015 2.7394 5.4802 8.2211 0.0000 -1.4979 0.6549 2.6022 4.9677 7.6664 10.6333 13.8173 15.8147 17.1780 18.5643 19.9719 21.3991 22.8445 24.3065 25.7841 27.2758 28.7808 30.2979 31.8261 33.3647 34.9127 36.4695 38.0342 41.1850 44.3604 47.5561
10.0000 -28905.932669 -9.1635 -31.6048 15.9056 14.9892 14.0729 13.1565 12.2402 11.3238 10.4075 9.4911 8.5748 7.6584 6.7421 0.0000 -0.8110 1.6847 3.7402 6.1908 8.9606 11.9904 15.2335 17.2659 18.6526 20.0624 21.4938 22.9452 24.4151 25.9022 27.4053 28.9231 30.4547 31.9990 33.5551 35.1220 36.6991 38.2854 39.8804 43.0935 46.3334 49.5958
10.4000 -28924.706363 20.6498 -12.7358 -16.2471 -14.1821 -12.1172 -10.0522 -7.9872 -5.9222 -3.8572 -1.7923 0.2727 2.3377 4.4027 0.0000 0.7473 4.2853 6.7148 9.4586 12.4509 15.6415 18.9910 21.0639 22.4686 23.8898 25.3261 26.7764 28.2393 29.7140 31.1995 32.6947 34.1990 35.7115 37.2315 38.7584 40.2916 41.8304 43.3744 46.4759 49.5925 52.7210
10.8000 -28947.714665 -2.4081 -16.2232 6.9315 6.6907 6.4499 6.2091 5.9683 5.7275 5.4867 5.2459 5.0051 4.7643 4.5234 0.0000 0.2359 3.0233 5.0174 7.2963 9.8004 12.4841 15.3121 17.0663 18.2566 19.4618 20.6809 21.9127 23.1563 24.4106 25.6748 26.9480 28.2297 29.5190 30.8154 32.1182 33.4269 34.7410 36.0600 38.7110 41.3768 44.0546
11.2000 -28971.526693 24.0753 -11.3812 -19.8156 -17.4080 -15.0005 -12.5930 -10.1854 -7.7779 -5.3704 -2.9629 -0.5553 1.8522 4.2597 0.0000 0.8149 4.2721 6.6117 9.2383 12.0901 15.1205 18.2933 20.2534 21.5805 22.9221 24.2772 25.6446 27.0233 28.4123 29.8108 31.2179 32.6330 34.0553 35.4842 36.9190 38.3594 39.8047 41.2544 44.1656 47.0898 50.0241
11.6000 -28994.705305 19.1586 -40.5737 -11.2281 -9.3123 -7.3964 -5.4805 -3.5647 -1.6488 0.2670 2.1829 4.0987 6.0146 7.9305 0.0000 -1.4726 0.7231 2.7221 5.1618 7.9569 11.0408 14.3609 16.4483 17.8748 19.3268 20.8023 22.2997 23.8174 25.3537 26.9074 28.4772 30.0618 31.6602 33.2712 34.8940 36.5276 38.1712 39.8240 43.1543 46.5130 49.8956
12.0000 -29012.476860 21.3143 -48.6291 -12.4782 -10.3468 -8.2153 -6.0839 -3.9525 -1.8210 0.3104 2.4418 4.5732 6.7047 8.8361 0.0000 -2.2028 -0.6201 1.1044 3.2866 5.8383 8.6909 11.7898 13.7489 15.0913 16.4605 17.8544 19.2712 20.7092 22.1669 23.6428 25.1356 26.6441 28.1670 29.7034 31.2522 32.8124 34.3833 35.9639 39.1514 42.3695 45.6131
12.4000 -29033.873089 22.6397 0.1541 -19.6768 -17.4128 -15.1488 -12.8849 -10.6209 -8.3569 -6.0929 -3.8290 -1.5650 0.6990 2.9630 0.0000 1.8728 6.2497 9.0143 12.0483 15.2930 18.7042 22.2477 24.4258 25.8967 27.3809 28.8775 30.3853 31.9033 33.4308 34.9668 36.5106 38.0615 39.6188 41.1820 42.7504 44.3236 45.9011 47.4824 50.6549 53.8380 57.0291
12.8000 -29055.482422 21.8371 -52.4626 -12.3550 -10.1713 -7.9876 -5.8038 -3.6201 -1.4364 0.7473 2.9310 5.1147 7.2984 9.4822 0.0000 -2.4804 -1.0782 0.5677 2.6740 5.1512 7.9299 10.9550 12.8698 14.1828 15.5224 16.8868 18.2741 19.6826 21.1109 22.5574 24.0208 25.4998 26.9935 28.5005 30.0201 31.5511 33.0928 34.6444 37.7740 40.9344 44.1208
13.2000 -29075.781251 29.8842 1.3567 -27.5212 -24.5328 -21.5444 -18.5559 -15.5675 -12.5791 -9.5907 -6.6023 -3.6138 -0.6254 2.3630 0.0000 1.7976 5.9439 8.5901 11.5148 14.6630 17.9918 21.4673 23.6114 25.0623 26.5286 28.0093 29.5033 31.0094 32.5267 34.0544 35.5916 37.1375 38.6914 40.2526 41.8205 43.3946 44.9743 46.5591 49.7419 52.9398 56.1496
13.6000 -29101.582464 30.9634 12.5742 -29.8528 -26.7565 -23.6601 -20.5638 -17.4674 -14.3711 -11.2747 -8.1784 -5.0821 -1.9857 1.1106 0.0000 2.7965 7.7269 10.6994 13.9137 17.3196 20.8780 24.5588 26.8157 28.3377 29.8723 31.4185 32.9751 34.5415 36.1166 37.6998 39.2904 40.8876 42.4909 44.0997 45.7135 47.3317 48.9540 50.5798 53.8407 57.1115 60.3896
14.0000 -29125.916203 21.0919 -14.6642 -16.3314 -14.2222 -12.1130 -10.0038 -7.8947 -5.7855 -3.6763 -1.5671 0.5421 2.6513 4.7605 0.0000 0.6150 4.0736 6.4704 9.1843 12.1494 15.3152 18.6427 20.7036 22.1009 23.5151 24.9448 26.3889 27.8461 29.3155 30.7960 32.2867 33.7868 35.2956 36.8123 38.3362 39.8667 41.4032 42.9453 46.0438 49.1587 52.2866
14.4000 -29150.140899 18.9179 -39.9864 -11.2059 -9.3141 -7.4223 -5.5305 -3.6388 -1.7470 0.1448 2.0366 3.9284 5.8202 7.7120 0.0000 -1.5684 0.2763 2.0294 4.1873 6.6716 9.4211 12.3878 14.2557 15.5331 16.8341 18.1569 19.4999 20.8616 22.2408 23.6361 25.0463 26.4705 27.9074 29.3564 30.8163 32.2864 33.7660 35.2543 38.2545 41.2820 44.3325
14.8000 -29168.252974 21.2955 -16.6047 -16.5840 -14.4544 -12.3249 -10.1953 -8.0658 -5.9363 -3.8067 -1.6772 0.4524 2.5819 4.7115 0.0000 0.4234 3.8611 6.3392 9.1955 12.3603 15.7785 19.4061 21.6679 23.2072 24.7694 26.3529 27.9563 29.5781 31.2169 32.8717 34.5411 36.2242 37.9200 39.6274 41.3457 43.0741 44.8116 46.5577 50.0728 53.6143 57.1780
15.2000 -29184.640078 13.2861 -0.3137 -10.4392 -9.1106 -7.7820 -6.4534 -5.1248 -3.7962 -2.4675 -1.1389 0.1897 1.5183 2.8469 0.0000 1.7904 6.1010 8.8543 11.8927 15.1569 18.6012 22.1900 24.4008 25.8953 27.4048 28.9280 30.4638 32.0112 33.5692 35.1368 36.7134 38.2980 39.8901 41.4889 43.0938 44.7043 46.3197 47.9398 51.1916 54.4564 57.7313
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