# 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 = 0.0"
@ 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 -28830.837884 79.8439 -169.8430 -79.8439 -71.8595 -63.8751 -55.8907 -47.9063 -39.9220 -31.9376 -23.9532 -15.9688 -7.9844 0.0000 -11.2202 -14.7545 -13.9388 -12.4634 -10.4657 -8.0466 -5.2846 -2.2420 -0.3028 1.0316 2.3964 3.7894 5.2085 6.6519 8.1178 9.6045 11.1106 12.6346 14.1753 15.7314 17.3018 18.8854 20.4812 22.0883 25.3331 28.6135 31.9240
0.4000 -28846.712464 14.8537 -101.8350 -14.8537 -13.3683 -11.8830 -10.3976 -8.9122 -7.4269 -5.9415 -4.4561 -2.9707 -1.4854 0.0000 -5.2636 -4.3965 -0.3659 2.3801 5.4696 8.8292 12.4034 16.1493 18.4650 20.0333 21.6193 23.2216 24.8389 26.4698 28.1134 29.7684 31.4340 33.1093 34.7934 36.4856 38.1851 39.8912 41.6035 43.3212 46.7709 50.2365 53.7147
0.8000 -28870.950898 17.6359 -81.3518 -17.6359 -15.8723 -14.1087 -12.3451 -10.5815 -8.8179 -7.0543 -5.2908 -3.5272 -1.7636 0.0000 -4.1169 -3.0423 0.8278 3.4230 6.3320 9.4892 12.8446 16.3589 18.5306 20.0013 21.4884 22.9907 24.5070 26.0359 27.5767 29.1281 30.6894 32.2597 33.8383 35.4244 37.0174 38.6166 40.2215 41.8315 45.0649 48.3133 51.5735
1.2000 -28905.697345 1.6839 -76.5131 -1.6839 -1.5155 -1.3471 -1.1787 -1.0103 -0.8419 -0.6736 -0.5052 -0.3368 -0.1684 0.0000 -3.9282 -3.0868 0.3093 2.6117 5.2029 8.0234 11.0280 14.1812 16.1326 17.4550 18.7931 20.1457 21.5115 22.8896 24.2790 25.6788 27.0882 28.5063 29.9326 31.3663 32.8068 34.2536 35.7061 37.1638 40.0930 43.0379 45.9955
1.6000 -28946.419767 0.0513 -74.4935 -0.0513 -0.0461 -0.0410 -0.0359 -0.0308 -0.0256 -0.0205 -0.0154 -0.0103 -0.0051 0.0000 -3.7409 -2.6695 1.0152 3.4796 6.2417 9.2405 12.4290 15.7705 17.8366 19.2360 20.6516 22.0819 23.5259 24.9823 26.4503 27.9288 29.4171 30.9143 32.4197 33.9326 35.4524 36.9784 38.5101 40.0470 43.1345 46.2373 49.3524
2.0000 -28989.363394 8.2445 -119.4620 -8.2445 -7.4200 -6.5956 -5.7711 -4.9467 -4.1222 -3.2978 -2.4733 -1.6489 -0.8244 0.0000 -7.1332 -8.0436 -5.5897 -3.5646 -1.1586 1.5498 4.5002 7.6457 9.6108 10.9491 12.3078 13.6854 15.0803 16.4911 17.9167 19.3558 20.8074 22.2704 23.7440 25.2272 26.7193 28.2195 29.7272 31.2416 34.2886 37.3561 40.4403
2.4000 -29032.130497 28.4781 -176.7320 -28.4781 -25.6303 -22.7824 -19.9346 -17.0868 -14.2390 -11.3912 -8.5434 -5.6956 -2.8478 0.0000 -11.6276 -15.4188 -14.9269 -13.6506 -11.8762 -9.7023 -7.2053 -4.4449 -2.6825 -1.4687 -0.2266 1.0418 2.3344 3.6496 4.9857 6.3411 7.7144 9.1044 10.5097 11.9293 13.3621 14.8072 16.2635 17.7303 20.6920 23.6867 26.7090
2.8000 -29072.697191 24.8333 -62.6084 -24.8333 -22.3500 -19.8666 -17.3833 -14.9000 -12.4166 -9.9333 -7.4500 -4.9667 -2.4833 0.0000 -2.7398 -0.9267 3.3379 6.0483 9.0329 12.2340 15.6074 19.1187 21.2800 22.7406 24.2154 25.7032 27.2029 28.7135 30.2341 31.7638 33.3019 34.8475 36.4002 37.9591 39.5237 41.0935 42.6680 44.2467 47.4149 50.5950 53.7843
3.2000 -29114.579331 20.1592 -78.0573 -20.1592 -18.1433 -16.1274 -14.1114 -12.0955 -10.0796 -8.0637 -6.0478 -4.0318 -2.0159 0.0000 -3.8151 -2.4631 1.7152 4.4851 7.5844 10.9473 14.5233 18.2721 20.5909 22.1619 23.7514 25.3578 26.9798 28.6162 30.2659 31.9278 33.6010 35.2846 36.9776 38.6794 40.3892 42.1063 43.8301 45.5599 49.0356 52.5294 56.0377
3.6000 -29153.753499 6.5116 -58.2210 -6.5116 -5.8604 -5.2093 -4.5581 -3.9070 -3.2558 -2.6046 -1.9535 -1.3023 -0.6512 0.0000 -2.1904 0.2089 4.9967 7.9397 11.1384 14.5365 18.0913 21.7700 24.0256 25.5467 27.0802 28.6250 30.1800 31.7445 33.3174 34.8980 36.4856 38.0796 39.6792 41.2840 42.8933 44.5068 46.1239 47.7443 50.9931 54.2504 57.5137
4.0000 -29178.499896 -2.0570 -84.7343 2.0570 1.8513 1.6456 1.4399 1.2342 1.0285 0.8228 0.6171 0.4114 0.2057 0.0000 -3.9401 -2.3278 2.0616 4.8807 7.9872 11.3166 14.8204 18.4618 20.7005 22.2122 23.7377 25.2757 26.8252 28.3851 29.9546 31.5326 33.1186 34.7116 36.3111 37.9165 39.5271 41.1424 42.7619 44.3852 47.6413 50.9078 54.1818
4.4000 -29187.305013 7.2642 -79.9052 -7.2642 -6.5378 -5.8113 -5.0849 -4.3585 -3.6321 -2.9057 -2.1793 -1.4528 -0.7264 0.0000 -4.3285 -3.6598 -0.0876 2.4204 5.2833 8.4331 11.8162 15.3900 17.6111 19.1199 20.6492 22.1974 23.7631 25.3449 26.9416 28.5521 30.1753 31.8103 33.4560 35.1116 36.7764 38.4495 40.1304 41.8182 45.2126 48.6281 52.0610
4.8000 -29191.365668 0.4020 -69.8716 -0.4020 -0.3618 -0.3216 -0.2814 -0.2412 -0.2010 -0.1608 -0.1206 -0.0804 -0.0402 0.0000 -3.2370 -1.6061 2.6795 5.4580 8.5423 11.8708 15.3959 19.0802 21.3546 22.8940 24.4503 26.0220 27.6081 29.2073 30.8186 32.4412 34.0740 35.7162 37.3671 39.0260 40.6921 42.3648 44.0437 45.7280 49.1112 52.5107 55.9233
5.2000 -29186.201022 -16.9004 -90.7737 16.9004 15.2104 13.5203 11.8303 10.1403 8.4502 6.7602 5.0701 3.3801 1.6900 0.0000 -4.8311 -4.2978 -0.9567 1.3657 3.9950 6.8656 9.9279 13.1433 15.1332 16.4817 17.8459 19.2247 20.6168 22.0210 23.4364 24.8621 26.2971 27.7407 29.1922 30.6508 32.1160 33.5871 35.0636 36.5449 39.5204 42.5102 45.5111
5.6000 -29172.927232 14.6477 -92.7198 -14.6477 -13.1830 -11.7182 -10.2534 -8.7886 -7.3239 -5.8591 -4.3943 -2.9295 -1.4648 0.0000 -4.8051 -4.0515 -0.4433 2.0166 4.7833 7.7907 10.9889 14.3392 16.4096 17.8115 19.2292 20.6611 22.1063 23.5635 25.0318 26.5102 27.9979 29.4941 30.9981 32.5092 34.0267 35.5501 37.0788 38.6123 41.6919 44.7856 47.8903
6.0000 -29153.824844 15.1544 -59.3772 -15.1544 -13.6390 -12.1235 -10.6081 -9.0927 -7.5772 -6.0618 -4.5463 -3.0309 -1.5154 0.0000 -2.4932 -0.5200 3.8707 6.6386 9.6789 12.9347 16.3622 19.9274 22.1211 23.6033 25.0996 26.6089 28.1302 29.6624 31.2046 32.7559 34.3156 35.8829 37.4572 39.0378 40.6241 42.2156 43.8117 45.4121 48.6237 51.8473 55.0799
6.4000 -29136.848845 1.0688 -76.3655 -1.0688 -0.9619 -0.8550 -0.7482 -0.6413 -0.5344 -0.4275 -0.3206 -0.2138 -0.1069 0.0000 -3.8151 -2.6615 1.1913 3.7586 6.6318 9.7474 13.0567 16.5218 18.6628 20.1125 21.5784 23.0592 24.5537 26.0607 27.5793 29.1084 30.6472 32.1949 33.7508 35.3140 36.8840 38.4602 40.0420 41.6288 44.8157 48.0173 51.2306
6.8000 -29107.138372 20.6908 -72.0496 -20.6908 -18.6217 -16.5526 -14.4835 -12.4145 -10.3454 -8.2763 -6.2072 -4.1382 -2.0691 0.0000 -3.5003 -2.1708 1.7945 4.4055 7.3170 10.4673 13.8086 17.3037 19.4621 20.9231 22.4002 23.8921 25.3975 26.9153 28.4446 29.9843 31.5337 33.0919 34.6582 36.2318 37.8121 39.3985 40.9905 42.5875 45.7946 49.0164 52.2498
7.2000 -29076.699631 18.7515 -38.0373 -18.7515 -16.8764 -15.0012 -13.1261 -11.2509 -9.3758 -7.5006 -5.6255 -3.7503 -1.8752 0.0000 -0.9980 1.6752 6.3481 9.1577 12.1916 15.4024 18.7535 22.2165 24.3385 25.7689 27.2107 28.6630 30.1247 31.5951 33.0734 34.5589 36.0509 37.5488 39.0522 40.5603 42.0729 43.5893 45.1092 46.6322 49.6862 52.7484 55.8168
7.6000 -29037.210550 7.7994 -123.5570 -7.7994 -7.0194 -6.2395 -5.4596 -4.6796 -3.8997 -3.1198 -2.3398 -1.5599 -0.7799 0.0000 -7.3447 -8.4242 -6.2293 -4.3642 -2.1334 0.3879 3.1425 6.0859 7.9276 9.1828 10.4582 11.7520 13.0629 14.3895 15.7307 17.0854 18.4526 19.8312 21.2204 22.6193 24.0273 25.4435 26.8674 28.2983 31.1788 34.0809 37.0008
8.0000 -28999.776777 24.0539 -149.2140 -24.0539 -21.6485 -19.2432 -16.8378 -14.4324 -12.0270 -9.6216 -7.2162 -4.8108 -2.4054 0.0000 -9.2130 -11.0258 -8.8366 -6.7951 -4.3030 -1.4541 1.6798 5.0428 7.1519 8.5909 10.0539 11.5388 13.0441 14.5679 16.1090 17.6658 19.2372 20.8218 22.4188 24.0270 25.6456 27.2736 28.9103 30.5549 33.8651 37.1992 40.5529
8.4000 -28966.901575 10.2388 -47.4456 -10.2388 -9.2149 -8.1911 -7.1672 -6.1433 -5.1194 -4.0955 -3.0716 -2.0478 -1.0239 0.0000 -1.5372 1.0163 5.7224 8.5734 11.6573 14.9231 18.3321 21.8545 24.0124 25.4669 26.9327 28.4090 29.8947 31.3890 32.8911 34.4004 35.9161 37.4376 38.9643 40.4959 42.0316 43.5712 45.1141 46.6601 49.7595 52.8668 55.9797
8.8000 -28933.837718 -4.2726 -114.2950 4.2726 3.8454 3.4181 2.9908 2.5636 2.1363 1.7090 1.2818 0.8545 0.4273 0.0000 -7.1117 -8.4044 -6.3507 -4.4930 -2.2254 0.3746 3.2463 6.3412 8.2888 9.6204 10.9764 12.3550 13.7546 15.1736 16.6107 18.0645 19.5338 21.0176 22.5148 24.0243 25.5454 27.0770 28.6184 30.1690 33.2944 36.4483 39.6261
9.2000 -28905.035719 22.5000 -77.3185 -22.5000 -20.2500 -18.0000 -15.7500 -13.5000 -11.2500 -9.0000 -6.7500 -4.5000 -2.2500 0.0000 -3.9861 -3.0852 0.5076 2.9548 5.7179 8.7347 11.9571 15.3472 17.4489 18.8747 20.3185 21.7790 23.2549 24.7451 26.2484 27.7640 29.2908 30.8280 32.3748 33.9304 35.4943 37.0656 38.6438 40.2284 43.4143 46.6196 49.8407
9.6000 -28876.235245 22.8188 -83.1901 -22.8188 -20.5369 -18.2550 -15.9732 -13.6913 -11.4094 -9.1275 -6.8456 -4.5638 -2.2819 0.0000 -4.4479 -3.9974 -0.9821 1.1208 3.5036 6.1069 8.8851 11.8034 13.6100 14.8344 16.0733 17.3255 18.5900 19.8657 21.1518 22.4473 23.7515 25.0636 26.3831 27.7093 29.0416 30.3795 31.7225 33.0701 35.7776 38.4988 41.2310
10.0000 -28860.357106 15.0138 -83.8322 -15.0138 -13.5124 -12.0110 -10.5096 -9.0083 -7.5069 -6.0055 -4.5041 -3.0028 -1.5014 0.0000 -4.6843 -4.5606 -1.8277 0.1577 2.4384 4.9532 7.6554 10.5083 12.2803 13.4833 14.7022 15.9356 17.1824 18.4415 19.7120 20.9930 22.2835 23.5829 24.8905 26.2055 27.5273 28.8554 30.1893 31.5284 34.2206 36.9287 39.6497
10.4000 -28844.010314 21.9465 -52.1994 -21.9465 -19.7518 -17.5572 -15.3625 -13.1679 -10.9732 -8.7786 -6.5839 -4.3893 -2.1946 0.0000 -1.9716 0.1479 4.3836 6.9856 9.8125 12.8143 15.9536 19.2014 21.1927 22.5353 23.8888 25.2523 26.6248 28.0055 29.3938 30.7888 32.1901 33.5969 35.0088 36.4253 37.8459 39.2702 40.6978 42.1283 44.9968 47.8732 50.7555
10.8000 -28839.961680 19.6132 -73.1866 -19.6132 -17.6519 -15.6906 -13.7293 -11.7679 -9.8066 -7.8453 -5.8840 -3.9226 -1.9613 0.0000 -3.7575 -2.8507 0.6178 2.9653 5.6072 8.4834 11.5477 14.7638 16.7541 18.1029 19.4677 20.8471 22.2401 23.6455 25.0623 26.4897 27.9267 29.3726 30.8266 32.2882 33.7565 35.2311 36.7114 38.1969 41.1816 44.1817 47.1942
11.2000 -28850.613720 -5.7486 -70.9352 5.7486 5.1737 4.5989 4.0240 3.4491 2.8743 2.2994 1.7246 1.1497 0.5749 0.0000 -3.5198 -2.3291 1.4754 4.0085 6.8461 9.9273 13.2044 16.6403 18.7653 20.2051 21.6616 23.1336 24.6198 26.1191 27.6305 29.1530 30.6856 32.2277 33.7783 35.3368 36.9026 38.4749 40.0533 41.6371 44.8191 48.0174 51.2286
11.6000 -28878.781437 18.0737 -59.5179 -18.0737 -16.2663 -14.4590 -12.6516 -10.8442 -9.0369 -7.2295 -5.4221 -3.6147 -1.8074 0.0000 -2.5704 -0.7069 3.5979 6.3363 9.3566 12.6015 16.0267 19.5977 21.7984 23.2867 24.7902 26.3077 27.8382 29.3806 30.9338 32.4971 34.0696 35.6505 37.2392 38.8348 40.4369 42.0448 43.6581 45.2761 48.5247 51.7872 55.0607
12.0000 -28904.160199 24.9607 -108.4780 -24.9607 -22.4647 -19.9686 -17.4725 -14.9764 -12.4804 -9.9843 -7.4882 -4.9921 -2.4961 0.0000 -5.8347 -5.5662 -2.2395 0.1181 2.7989 5.7325 8.8660 12.1591 14.1980 15.5800 16.9784 18.3919 19.8193 21.2593 22.7109 24.1732 25.6453 27.1264 28.6157 30.1124 31.6160 33.1259 34.6414 36.1620 39.2168 42.2868 45.3688
12.4000 -28938.390159 -2.5373 -116.5380 2.5374 2.2836 2.0299 1.7761 1.5224 1.2687 1.0149 0.7612 0.5075 0.2537 0.0000 -6.9105 -7.6778 -5.1253 -3.0627 -0.6250 2.1102 5.0837 8.2492 10.2252 11.5704 12.9357 14.3196 15.7207 17.1375 18.5689 20.0137 21.4708 22.9393 24.4182 25.9068 27.4041 28.9096 30.4225 31.9421 34.9995 38.0773 41.1721
12.8000 -28967.752085 19.7982 -68.6686 -19.7982 -17.8184 -15.8386 -13.8588 -11.8789 -9.8991 -7.9193 -5.9395 -3.9596 -1.9798 0.0000 -3.3422 -2.0957 1.6448 4.1070 6.8515 9.8197 12.9666 16.2570 18.2883 19.6632 21.0530 22.4564 23.8725 25.3001 26.7384 28.1864 29.6432 31.1083 32.5808 34.0602 35.5457 37.0369 38.5332 40.0342 43.0483 46.0759 49.1142
13.2000 -29004.129910 23.4086 -68.1090 -23.4086 -21.0678 -18.7269 -16.3860 -14.0452 -11.7043 -9.3634 -7.0226 -4.6817 -2.3409 0.0000 -3.3358 -2.1712 1.4321 3.8135 6.4723 9.3517 12.4078 15.6066 17.5828 18.9210 20.2741 21.6409 23.0205 24.4118 25.8138 27.2257 28.6467 30.0761 31.5131 32.9571 34.4076 35.8639 37.3256 38.7921 41.7380 44.6984 47.6704
13.6000 -29040.223484 0.5517 -69.7666 -0.5517 -0.4965 -0.4414 -0.3862 -0.3310 -0.2759 -0.2207 -0.1655 -0.1103 -0.0552 0.0000 -3.2853 -1.8531 2.0640 4.5967 7.3974 10.4074 13.5820 16.8869 18.9209 20.2952 21.6826 23.0820 24.4923 25.9125 27.3418 28.7793 30.2243 31.6761 33.1341 34.5976 36.0662 37.5393 39.0164 40.4972 43.4679 46.4486 49.4367
14.0000 -29075.731022 5.5056 -96.2764 -5.5056 -4.9550 -4.4045 -3.8539 -3.3033 -2.7528 -2.2022 -1.6517 -1.1011 -0.5506 0.0000 -5.2477 -4.8892 -1.5514 0.8147 3.5102 6.4655 9.6272 12.9543 15.0161 16.4142 17.8294 19.2604 20.7057 22.1642 23.6348 25.1165 26.6084 28.1096 29.6194 31.1369 32.6615 34.1926 35.7295 37.2718 40.3703 43.4843 46.6107
14.4000 -29111.745142 14.8576 -118.2780 -14.8576 -13.3718 -11.8861 -10.4003 -8.9145 -7.4288 -5.9430 -4.4573 -2.9715 -1.4858 0.0000 -6.8525 -7.3827 -4.5460 -2.3302 0.2678 3.1706 6.3187 9.6657 11.7539 13.1750 14.6174 16.0793 17.5593 19.0560 20.5681 22.0944 23.6339 25.1856 26.7484 28.3215 29.9041 31.4955 33.0949 34.7016 37.9347 41.1904 44.4645
14.8000 -29133.597278 20.8518 -98.5335 -20.8518 -18.7666 -16.6815 -14.5963 -12.5111 -10.4259 -8.3407 -6.2555 -4.1704 -2.0852 0.0000 -5.2929 -4.7654 -1.1528 1.3747 4.2428 7.3793 10.7291 14.2495 16.4293 17.9069 19.4020 20.9133 22.4394 23.9790 25.5311 27.0945 28.6684 30.2518 31.8440 33.4440 35.0513 36.6651 38.2849 39.9101 43.1745 46.4544 49.7466
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