# 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 = 0.2" @ 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 (0.2, 0)" @ s5 legend "\xD\f{}H \xl\f{} to (0.5, 0)" 0.0000 -28935.719788 79.8439 -169.8430 -15.9688 0.0000 23.9532 1.0000 -28999.753933 64.3186 -73.0815 -12.8637 0.0000 19.2956 2.0000 -29076.020596 38.3567 -83.7201 -7.6713 0.0000 11.5070 3.0000 -29122.694521 73.6638 -213.0380 -14.7328 0.0000 22.0991 4.0000 -29133.722682 38.2535 -70.6495 -7.6507 0.0000 11.4761 5.0000 -29147.649111 43.7478 -109.7610 -8.7496 0.0000 13.1244 6.0000 -29161.004598 79.9055 -82.7909 -15.9811 0.0000 23.9717 7.0000 -29144.287730 59.0886 -97.2498 -11.8177 0.0000 17.7266 8.0000 -29109.173478 27.1675 -62.3135 -5.4335 0.0000 8.1502 9.0000 -29064.050011 57.4257 -91.3534 -11.4851 0.0000 17.2277 10.0000 -29022.825794 77.1663 -71.3160 -15.4333 0.0000 23.1499 11.0000 -28984.669713 68.7351 -79.7233 -13.7470 0.0000 20.6205 12.0000 -28939.123371 44.9335 -67.3536 -8.9867 0.0000 13.4800 13.0000 -28888.686427 43.4483 -104.1510 -8.6897 0.0000 13.0345 14.0000 -28858.232480 51.1024 -93.6907 -10.2205 0.0000 15.3307 15.0000 -28885.146003 37.2068 -52.0096 -7.4414 0.0000 11.1621 16.0000 -28940.463037 39.9548 -61.7036 -7.9910 0.0000 11.9864 17.0000 -29035.698185 42.9715 -90.8905 -8.5943 0.0000 12.8914 18.0000 -29133.340559 80.6800 -151.7580 -16.1360 0.0000 24.2040 19.0000 -29213.445192 41.5789 -63.3414 -8.3158 0.0000 12.4737 20.0000 -29237.119482 80.3035 -155.1860 -16.0607 0.0000 24.0911 21.0000 -29208.914146 67.3739 -73.6636 -13.4748 0.0000 20.2122 22.0000 -29161.314585 68.3630 -89.9839 -13.6726 0.0000 20.5089 23.0000 -29098.190041 88.5531 -83.5695 -17.7106 0.0000 26.5659 24.0000 -29067.319610 44.5196 -60.7505 -8.9039 0.0000 13.3559 25.0000 -29026.540275 78.4814 -119.2350 -15.6963 0.0000 23.5444 26.0000 -28987.268533 39.4658 -91.6773 -7.8932 0.0000 11.8397 27.0000 -28976.774171 56.0666 -138.6250 -11.2133 0.0000 16.8200 28.0000 -28992.441294 54.2687 -130.5530 -10.8537 0.0000 16.2806 29.0000 -29018.858840 59.5464 -121.3590 -11.9093 0.0000 17.8639 30.0000 -29022.560440 71.9929 -98.0767 -14.3986 0.0000 21.5979 31.0000 -29019.782968 73.7009 -147.3550 -14.7402 0.0000 22.1103 32.0000 -29042.070668 59.3251 -88.9498 -11.8650 0.0000 17.7975 33.0000 -29063.091561 73.9425 -94.6128 -14.7885 0.0000 22.1827 34.0000 -29072.773527 60.6988 -110.7280 -12.1398 0.0000 18.2096 35.0000 -29069.489227 59.3828 -72.3313 -11.8766 0.0000 17.8148 36.0000 -29061.350520 50.4296 -69.9822 -10.0859 0.0000 15.1289 37.0000 -29047.377150 75.3675 -93.6704 -15.0735 0.0000 22.6102 38.0000 -29072.661829 76.2648 -133.3500 -15.2530 0.0000 22.8794 39.0000 -29085.864317 57.6304 -65.2488 -11.5261 0.0000 17.2891 40.0000 -29104.293132 51.7748 -133.7720 -10.3550 0.0000 15.5324 41.0000 -29104.710987 32.8205 -90.2559 -6.5641 0.0000 9.8462 42.0000 -29091.899589 41.4780 -93.1256 -8.2956 0.0000 12.4434 43.0000 -29046.775693 44.7177 -145.3910 -8.9435 0.0000 13.4153 44.0000 -28957.995389 78.9487 -111.9440 -15.7897 0.0000 23.6846 45.0000 -28873.851508 55.6704 -70.1732 -11.1341 0.0000 16.7011 46.0000 -28851.765064 57.9070 -70.1959 -11.5814 0.0000 17.3721 47.0000 -28895.040911 29.3938 -40.7754 -5.8788 0.0000 8.8181 48.0000 -28981.467346 57.2207 -79.2832 -11.4441 0.0000 17.1662 49.0000 -29103.422643 80.5845 -111.4780 -16.1169 0.0000 24.1754 50.0000 -29224.841898 59.1345 -123.7530 -11.8269 0.0000 17.7404 51.0000 -29278.518113 77.1264 -124.4670 -15.4253 0.0000 23.1379 52.0000 -29240.494010 59.9878 -68.6179 -11.9976 0.0000 17.9963 53.0000 -29144.260662 48.7665 -86.4283 -9.7533 0.0000 14.6300 54.0000 -29051.226992 37.3772 -88.5487 -7.4754 0.0000 11.2132 55.0000 -28989.222423 56.9149 -54.9401 -11.3830 0.0000 17.0745 56.0000 -28965.704823 53.2643 -57.0041 -10.6529 0.0000 15.9793 57.0000 -28955.696313 52.7922 -119.9410 -10.5584 0.0000 15.8377 58.0000 -28958.074708 62.6321 -79.2264 -12.5264 0.0000 18.7896 59.0000 -29007.720898 78.2811 -102.3890 -15.6562 0.0000 23.4843 60.0000 -29088.988420 45.3230 -82.5702 -9.0646 0.0000 13.5969 61.0000 -29156.582221 42.9475 -78.2515 -8.5895 0.0000 12.8843 62.0000 -29185.188489 50.8778 -103.7540 -10.1756 0.0000 15.2633 63.0000 -29229.408752 54.4409 -67.2761 -10.8882 0.0000 16.3323 64.0000 -29289.868593 46.8389 -90.0241 -9.3678 0.0000 14.0517 65.0000 -29270.714973 65.8804 -105.4490 -13.1761 0.0000 19.7641 66.0000 -29223.669490 43.2574 -52.4357 -8.6515 0.0000 12.9772 67.0000 -29107.813038 30.0053 -115.8550 -6.0011 0.0000 9.0016 68.0000 -28977.000012 66.3467 -102.6640 -13.2693 0.0000 19.9040 69.0000 -28881.307517 70.0611 -127.4600 -14.0122 0.0000 21.0183 70.0000 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86.0000 -28976.124909 34.3221 -131.3440 -6.8644 0.0000 10.2966 87.0000 -29066.209344 45.3886 -94.0811 -9.0777 0.0000 13.6166 88.0000 -29152.828169 36.2837 -77.4610 -7.2567 0.0000 10.8851 89.0000 -29198.806802 64.7949 -96.1956 -12.9590 0.0000 19.4385 90.0000 -29214.559846 58.3250 -79.4376 -11.6650 0.0000 17.4975 91.0000 -29228.120325 57.0316 -106.5790 -11.4063 0.0000 17.1095 92.0000 -29221.066218 33.8184 -123.0170 -6.7637 0.0000 10.1455 93.0000 -29144.736501 46.7599 -123.2740 -9.3520 0.0000 14.0280 94.0000 -29054.260175 52.6738 -91.7488 -10.5348 0.0000 15.8021 95.0000 -28973.976082 38.1719 -67.0468 -7.6344 0.0000 11.4516 96.0000 -28932.820467 58.9390 -157.8290 -11.7878 0.0000 17.6817 97.0000 -28910.670840 47.9157 -108.3180 -9.5831 0.0000 14.3747 98.0000 -28918.638786 47.1834 -71.7394 -9.4367 0.0000 14.1550 99.0000 -28964.210683 58.0927 -59.4183 -11.6185 0.0000 17.4278 100.0000 -29049.553364 40.3438 -82.7960 -8.0688 0.0000 12.1031 101.0000 -29136.214833 45.0463 -106.9660 -9.0093 0.0000 13.5139 102.0000 -29226.514636 55.1641 -81.9505 -11.0328 0.0000 16.5492 103.0000 -29287.916243 70.8072 -61.8111 -14.1614 0.0000 21.2422 104.0000 -29300.466972 38.0095 -77.5375 -7.6019 0.0000 11.4028 105.0000 -29253.452549 30.7323 -113.6060 -6.1465 0.0000 9.2197 106.0000 -29163.149209 55.3196 -113.0260 -11.0639 0.0000 16.5959 107.0000 -29030.619950 49.6592 -84.4819 -9.9318 0.0000 14.8978 108.0000 -28906.322339 69.4789 -81.5493 -13.8958 0.0000 20.8437 109.0000 -28825.318596 97.9798 -167.4910 -19.5960 0.0000 29.3939 110.0000 -28819.719101 76.8940 -110.7590 -15.3788 0.0000 23.0682 111.0000 -28838.446722 53.0603 -71.6939 -10.6121 0.0000 15.9181 112.0000 -28879.099897 71.3070 -123.2370 -14.2614 0.0000 21.3921 113.0000 -28982.254563 36.1358 -99.6018 -7.2272 0.0000 10.8407 114.0000 -29126.218324 47.0644 -80.5126 -9.4129 0.0000 14.1193 115.0000 -29260.270802 48.8783 -48.7441 -9.7757 0.0000 14.6635 116.0000 -29351.064955 45.3596 -93.7981 -9.0719 0.0000 13.6079 117.0000 -29376.527712 60.4898 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