# 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 = 0.9" @ s3 legend "\xD\f{}H \xl\f{} to (1, 0.85)" @ s4 legend "\xD\f{}H \xl\f{} to (1, 0.9)" @ s5 legend "\xD\f{}H \xl\f{} to (1, 1)" 0.0000 -28875.961731 79.8439 81.1269 -4.0241 0.0000 8.2181 1.0000 -28913.238178 -9.3829 24.7848 -0.8143 0.0000 3.8496 2.0000 -28912.310204 30.8372 -20.4212 1.8305 0.0000 0.5364 3.0000 -28907.123146 -174.3930 -62.0053 4.2680 0.0000 -2.5101 4.0000 -28911.366194 252.9460 -60.9634 4.2429 0.0000 -2.3184 5.0000 -28924.856937 -185.0140 -82.1277 5.4343 0.0000 -3.9997 6.0000 -28982.996196 208.4980 -51.4003 3.6273 0.0000 -1.7853 7.0000 -29044.648199 -28.2592 -66.2998 4.5098 0.0000 -2.8512 8.0000 -29090.009093 14.5582 -14.7019 1.5309 0.0000 1.0766 9.0000 -29111.614148 206.3130 -62.2636 4.2777 0.0000 -2.5508 10.0000 -29101.480753 34.4600 -41.4699 3.0499 0.0000 -1.0372 11.0000 -29060.610168 -43.7160 -74.5239 4.9600 0.0000 -3.5349 12.0000 -28986.561744 -131.0050 -14.6243 1.5180 0.0000 1.0286 13.0000 -28915.882853 -40.8102 -44.9292 3.3092 0.0000 -1.1093 14.0000 -28858.692396 194.7040 -78.4782 5.2492 0.0000 -3.6373 15.0000 -28851.892806 2.7481 -82.3492 5.4454 0.0000 -4.0565 16.0000 -28912.915000 -13.1113 -29.7120 2.3514 0.0000 -0.2190 17.0000 -29025.750066 22.9601 -18.2089 1.7604 0.0000 0.8819 18.0000 -29145.075521 -7.8554 -36.5379 2.7922 0.0000 -0.5685 19.0000 -29209.853589 251.9050 -67.2642 4.5462 0.0000 -2.9972 20.0000 -29193.063349 697.0240 -77.3644 5.1289 0.0000 -3.7448 21.0000 -29123.429410 191.3670 -69.8331 4.7143 0.0000 -3.0959 22.0000 -28993.861160 -80.0600 -70.2736 4.7149 0.0000 -3.2101 23.0000 -28843.524704 6.2038 -29.4818 2.4171 0.0000 0.0556 24.0000 -28747.123221 -616.1220 -68.5906 4.6398 0.0000 -3.0157 25.0000 -28722.885784 -132.9000 -73.2505 4.8810 0.0000 -3.4644 26.0000 -28782.757691 548.4420 -46.9575 3.4103 0.0000 -1.3241 27.0000 -28900.572700 -2.5692 -32.2849 2.5332 0.0000 -0.3132 28.0000 -29028.480448 50.4128 -54.4879 3.8466 0.0000 -1.8996 29.0000 -29117.440526 192.1880 -17.5390 1.7026 0.0000 0.8559 30.0000 -29117.970238 490.6840 -58.3449 4.0670 0.0000 -2.1931 31.0000 -29061.906037 107.5110 -67.0184 4.5186 0.0000 -3.0058 32.0000 -29008.935200 -169.3340 -77.8116 5.1831 0.0000 -3.7106 33.0000 -28942.280987 -5.8384 -53.1427 3.7191 0.0000 -1.9264 34.0000 -28907.312159 51.1378 -9.1948 1.2364 0.0000 1.5628 35.0000 -28856.035842 67.9146 -69.2434 4.6412 0.0000 -3.1960 36.0000 -28829.444183 79.8577 -57.5715 3.9842 0.0000 -2.2589 37.0000 -28809.772638 205.7300 -68.6519 4.5931 0.0000 -3.1937 38.0000 -28830.968009 117.6410 -78.7446 5.2091 0.0000 -3.8358 39.0000 -28865.122222 352.0630 -13.8248 1.4625 0.0000 1.0843 40.0000 -28898.664494 0.7921 -11.0396 1.2795 0.0000 1.2309 41.0000 -28939.905585 -74.6705 -31.6893 2.4677 0.0000 -0.3565 42.0000 -28980.828256 24.4374 -35.9338 2.8114 0.0000 -0.3726 43.0000 -29016.653813 155.5560 -55.7151 3.8420 0.0000 -2.2031 44.0000 -29048.517276 -133.5320 -5.9384 0.9848 0.0000 1.6061 45.0000 -29013.299927 -0.1271 -42.4063 3.1249 0.0000 -1.0595 46.0000 -28955.850493 136.2070 -39.3408 2.9953 0.0000 -0.6835 47.0000 -28941.524250 70.5338 -44.5176 3.2438 0.0000 -1.2445 48.0000 -28930.322667 549.6110 -47.9518 3.4523 0.0000 -1.4681 49.0000 -28949.685599 93.0858 -55.1421 3.8530 0.0000 -2.0405 50.0000 -28960.466999 -52.0607 -72.5585 4.8782 0.0000 -3.2904 51.0000 -28966.688586 -10.0854 -46.6392 3.3814 0.0000 -1.3505 52.0000 -28979.279728 -1263.5200 -9.7035 1.2752 0.0000 1.5475 53.0000 -28990.199308 45.9171 -48.2505 3.4176 0.0000 -1.6309 54.0000 -28987.226032 240.2220 -22.3456 2.0276 0.0000 0.6455 55.0000 -28963.897083 250.3560 -40.8816 3.0681 0.0000 -0.8278 56.0000 -28940.165806 165.5780 -50.3446 3.6037 0.0000 -1.6026 57.0000 -28946.733877 -166.5480 -51.6842 3.6370 0.0000 -1.8027 58.0000 -28925.413765 246.2760 -34.1411 2.6297 0.0000 -0.5057 59.0000 -28863.204990 -18.0782 -63.0379 4.3458 0.0000 -2.5293 60.0000 -28845.488030 -19.7017 -8.5891 1.1639 0.0000 1.4767 61.0000 -28880.530534 144.0140 -41.8651 3.0755 0.0000 -1.0573 62.0000 -28922.257212 -58.3860 -54.4026 3.8806 0.0000 -1.7646 63.0000 -28990.245592 970.3360 -39.0909 2.9344 0.0000 -0.7975 64.0000 -29049.506119 -642.7310 -46.4195 3.3667 0.0000 -1.3229 65.0000 -29081.504634 1.3974 -47.6533 3.4352 0.0000 -1.4356 66.0000 -29090.930106 -51.5107 -20.5032 1.7754 0.0000 0.3446 67.0000 -29064.452984 -81.3905 -64.3826 4.4023 0.0000 -2.6847 68.0000 -29038.733577 -97.6439 -42.4178 3.1184 0.0000 -1.0918 69.0000 -29016.481811 79.5879 -46.3710 3.3024 0.0000 -1.4864 70.0000 -28983.381379 208.3740 -57.2560 3.9431 0.0000 -2.2695 71.0000 -28998.152750 14.7038 -65.8714 4.4721 0.0000 -2.8416 72.0000 -28999.888487 -106.3110 -49.0551 3.5194 0.0000 -1.5177 73.0000 -28999.217106 -36.9291 -68.0148 4.6096 0.0000 -2.9660 74.0000 -28981.360837 -79.2626 -50.5838 3.6470 0.0000 -1.4975 75.0000 -28937.944149 48.9444 -42.9690 3.1473 0.0000 -1.1170 76.0000 -28879.035903 -37.4673 -43.7284 3.2808 0.0000 -0.9168 77.0000 -28824.282513 -522.0240 -78.9413 5.2529 0.0000 -3.7480 78.0000 -28813.253097 -261.0580 -60.7592 4.2028 0.0000 -2.3989 79.0000 -28837.563000 -83.1639 -42.7183 3.1590 0.0000 -1.0256 80.0000 -28910.948660 -53.2961 -43.6122 3.1810 0.0000 -1.1686 81.0000 -29040.329916 -268.2070 -33.1587 2.6180 0.0000 -0.2807 82.0000 -29125.132190 54.7900 -51.9716 3.7587 0.0000 -1.5237 83.0000 -29151.924736 -56.6959 -41.0019 3.0903 0.0000 -0.8112 84.0000 -29111.561097 136.7510 -0.6559 0.6872 0.0000 2.0147 85.0000 -29058.071525 130.9950 -76.7037 5.1375 0.0000 -3.5477 86.0000 -28981.643164 -85.7460 -49.6182 3.5119 0.0000 -1.6981 87.0000 -28874.735282 -85.3234 -35.5035 2.7038 0.0000 -0.6004 88.0000 -28778.876533 30.2415 -58.7630 4.0581 0.0000 -2.3408 89.0000 -28782.594705 -514.4520 -48.1999 3.4587 0.0000 -1.4861 90.0000 -28842.394195 381.7290 -65.6874 4.4733 0.0000 -2.8055 91.0000 -28896.700941 91.6325 -56.3933 3.9590 0.0000 -2.0374 92.0000 -28951.749142 -428.7650 -83.4761 5.4946 0.0000 -4.1740 93.0000 -28979.424528 643.7930 -77.5347 5.1514 0.0000 -3.7002 94.0000 -28998.734645 335.7680 -40.8942 3.0333 0.0000 -0.9447 95.0000 -29027.857807 -45.0614 -47.5193 3.4066 0.0000 -1.4895 96.0000 -29045.468654 -74.4651 -41.8237 3.0142 0.0000 -1.2419 97.0000 -29017.081691 79.7686 -47.4467 3.3706 0.0000 -1.5877 98.0000 -28969.844963 -342.2120 -51.8081 3.6418 0.0000 -1.8448 99.0000 -28946.529930 -0.0217 -19.8839 1.8679 0.0000 0.8030 100.0000 -28899.477617 117.8920 -62.6743 4.2999 0.0000 -2.5620 101.0000 -28838.191915 176.7830 -68.9908 4.6779 0.0000 -3.0023 102.0000 -28817.333447 75.8356 -32.9278 2.5726 0.0000 -0.3535 103.0000 -28829.310541 334.5060 -39.6520 2.9657 0.0000 -0.8510 104.0000 -28870.503971 35.6461 -44.0167 3.2151 0.0000 -1.1788 105.0000 -28915.530466 47.9371 -30.7488 2.4391 0.0000 -0.2074 106.0000 -28951.333147 -8.1069 -45.5477 3.3115 0.0000 -1.2631 107.0000 -28959.246589 111.0310 -64.4334 4.3919 0.0000 -2.7314 108.0000 -28989.996366 -45.6865 -64.1646 4.3232 0.0000 -2.8697 109.0000 -29012.428107 -144.5820 -19.1596 1.7989 0.0000 0.7599 110.0000 -29040.329292 383.4470 -57.3338 3.9598 0.0000 -2.2716 111.0000 -29038.945731 -103.9100 -73.4655 4.8908 0.0000 -3.4691 112.0000 -28988.298561 -70.1305 -18.8911 1.7063 0.0000 0.5618 113.0000 -28917.471622 300.4190 -44.8954 3.2241 0.0000 -1.3845 114.0000 -28838.747518 -125.4030 -43.2548 3.1818 0.0000 -1.0899 115.0000 -28759.760106 251.6830 -36.1446 2.7285 0.0000 -0.6941 116.0000 -28720.101294 -203.3580 -60.9440 4.1369 0.0000 -2.6216 117.0000 -28758.913537 -25.7320 -53.7540 3.7846 0.0000 -1.8980 118.0000 -28874.263197 28.2229 -64.2469 4.3352 0.0000 -2.8601 119.0000 -29019.834731 -282.1430 -53.0295 3.7025 0.0000 -1.9514 120.0000 -29183.770422 274.5300 -50.8018 3.5802 0.0000 -1.7783 121.0000 -29292.301891 -5.5234 -3.6705 0.8863 0.0000 1.8709 122.0000 -29319.750255 123.7980 -47.1655 3.3325 0.0000 -1.6244 123.0000 -29269.226573 183.7200 -47.9416 3.4525 0.0000 -1.4526 124.0000 -29122.049849 7.4182 -59.9406 4.1699 0.0000 -2.2803 125.0000 -28899.859988 167.5880 -41.1087 3.0198 0.0000 -1.0457 126.0000 -28653.632339 479.2850 -69.5036 4.6701 0.0000 -3.1614 127.0000 -28444.491785 -144.6720 -63.9031 4.3338 0.0000 -2.7668 128.0000 -28343.015447 194.8330 -68.6712 4.6221 0.0000 -3.1038 129.0000 -28406.259567 121.5970 -66.4983 4.5139 0.0000 -2.8812 130.0000 -28654.348605 130.1360 -58.4508 4.0653 0.0000 -2.2370 131.0000 -28955.628290 -197.4570 -49.5420 3.5671 0.0000 -1.5038 132.0000 -29240.866465 59.4644 -39.8269 2.9844 0.0000 -0.8467 133.0000 -29454.259851 111.7920 -69.6396 4.6770 0.0000 -3.1798 134.0000 -29517.063616 104.1710 -75.7742 5.0310 0.0000 -3.6419 135.0000 -29452.323902 342.0410 -66.4791 4.5136 0.0000 -2.8896 136.0000 -29288.787784 482.1040 -65.3477 4.4923 0.0000 -2.6611 137.0000 -29072.591771 6.3495 1.0694 0.6147 0.0000 2.2254 138.0000 -28824.081247 -33.7751 -58.0902 4.0355 0.0000 -2.2019 139.0000 -28611.863387 92.9178 -34.9162 2.6716 0.0000 -0.5448 140.0000 -28480.281963 -249.5550 -44.8488 3.2446 0.0000 -1.3168 141.0000 -28509.072067 -370.6260 -52.3402 3.7016 0.0000 -1.7937 142.0000 -28652.849422 -36.1797 -33.5374 2.6083 0.0000 -0.3958 143.0000 -28888.520283 28.1788 -42.9843 3.1123 0.0000 -1.2361 144.0000 -29110.818752 -1917.8900 -75.9117 5.0590 0.0000 -3.5950 145.0000 -29253.493352 -1328.2900 -77.5384 5.1558 0.0000 -3.7045 146.0000 -29275.637134 227.7110 -22.9769 2.0048 0.0000 0.4352 147.0000 -29223.630184 133.2840 -45.3470 3.3016 0.0000 -1.2534 148.0000 -29128.200620 347.0230 -69.6071 4.6969 0.0000 -3.1103 149.0000 -28986.747914 -171.2930 -54.5372 3.7829 0.0000 -2.0995 150.0000 -28854.217510 -36.2597 -29.1010 2.3619 0.0000 -0.0253 151.0000 -28774.358780 55.3082 -18.3583 1.7249 0.0000 0.7226 152.0000 -28771.048796 338.5840 -34.1517 2.6274 0.0000 -0.5129 153.0000 -28838.820282 138.8620 -51.5239 3.6300 0.0000 -1.8228 154.0000 -28964.274148 443.1870 -31.6850 2.4835 0.0000 -0.2959 155.0000 -29105.587638 -37.1800 -58.0013 4.0668 0.0000 -2.0828 156.0000 -29229.940389 73.7513 -43.5740 3.1865 0.0000 -1.1564 157.0000 -29333.774713 -4.6613 -48.0731 3.4404 0.0000 -1.5093 158.0000 -29340.904342 17.0860 -43.2304 3.1728 0.0000 -1.1032 159.0000 -29231.244645 -45.9897 -63.4719 4.3264 0.0000 -2.6800 160.0000 -29056.887122 -569.5230 -74.3046 4.9316 0.0000 -3.5651 161.0000 -28897.514202 37.6688 -57.9317 3.9115 0.0000 -2.5706 162.0000 -28817.084597 134.9900 -38.2413 2.8359 0.0000 -0.8910 163.0000 -28752.554287 1178.1500 -47.2565 3.4104 0.0000 -1.4101 164.0000 -28741.175517 -0.4297 -45.0155 3.2389 0.0000 -1.3483 165.0000 -28765.633597 -23.1442 -60.8782 4.1495 0.0000 -2.5707 166.0000 -28809.148072 221.9280 -44.2535 3.2304 0.0000 -1.1671 167.0000 -28890.615082 101.8400 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8.8844 -43.2003 3.1138 0.0000 -1.2806 184.0000 -29027.205582 147.3000 -46.5128 3.3419 0.0000 -1.4141 185.0000 -28990.071990 -231.7200 -42.5823 3.1192 0.0000 -1.1420 186.0000 -28956.531711 13.0625 8.0849 0.2497 0.0000 2.9074 187.0000 -28934.666084 1018.2300 -65.1346 4.4381 0.0000 -2.7861 188.0000 -28921.722755 447.6140 -65.5251 4.4630 0.0000 -2.7872 189.0000 -28932.275339 -237.7300 -44.7635 3.2128 0.0000 -1.3682 190.0000 -28933.975593 684.2390 -45.8202 3.3459 0.0000 -1.2444 191.0000 -28961.174316 -428.5100 -54.7290 3.8866 0.0000 -1.8490 192.0000 -28985.636095 66.0992 -36.8044 2.7723 0.0000 -0.7252 193.0000 -29049.053681 54.9796 -43.8065 3.1679 0.0000 -1.2784 194.0000 -29082.302811 -190.9910 -19.7146 1.8591 0.0000 0.8146 195.0000 -29081.985678 -222.1850 -64.0850 4.3818 0.0000 -2.6778 196.0000 -29044.395570 371.6980 -53.8152 3.7468 0.0000 -2.0156 197.0000 -29022.542525 131.6500 -15.4529 1.4688 0.0000 0.6639 198.0000 -29024.001072 654.2040 -15.4144 1.5663 0.0000 0.9873 199.0000 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