# 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" @ s2 legend "dH/d\xl\f{} vdw-lambda = 0" @ s3 legend "\xD\f{}H \xl\f{} to (0, 0)" @ s4 legend "\xD\f{}H \xl\f{} to (0.2, 0)" 0.0000 -29043.143152 79.8439 -169.8430 0.0000 15.9688 1.0000 -29065.154171 95.7415 -162.9420 0.0000 19.1483 2.0000 -29119.674924 118.7510 -224.0860 0.0000 23.7503 3.0000 -29146.097118 102.4070 -203.3980 0.0000 20.4814 4.0000 -29132.014462 89.0906 -173.7700 0.0000 17.8181 5.0000 -29112.440857 72.0711 -111.0270 0.0000 14.4142 6.0000 -29089.473312 71.1368 -131.2470 0.0000 14.2274 7.0000 -29058.260927 41.0234 -80.2282 0.0000 8.2047 8.0000 -29009.056193 59.4598 -85.3770 0.0000 11.8920 9.0000 -29007.537953 68.8241 -94.9620 0.0000 13.7648 10.0000 -29105.404397 75.1686 -95.2109 0.0000 15.0337 11.0000 -29192.566276 66.2366 -64.4363 0.0000 13.2473 12.0000 -29266.723958 75.9933 -88.7195 0.0000 15.1987 13.0000 -29293.383185 53.1811 -76.4479 0.0000 10.6362 14.0000 -29255.119020 64.4042 -179.7370 0.0000 12.8808 15.0000 -29170.121876 77.3592 -128.1320 0.0000 15.4718 16.0000 -29085.146993 113.0850 -246.7340 0.0000 22.6170 17.0000 -29017.589631 90.4687 -139.8290 0.0000 18.0937 18.0000 -28953.930852 60.1576 -96.0505 0.0000 12.0315 19.0000 -28901.143408 70.8807 -114.0690 0.0000 14.1761 20.0000 -28907.403846 74.4859 -91.9478 0.0000 14.8972 21.0000 -28958.079895 47.1035 -50.8554 0.0000 9.4207 22.0000 -29032.183707 72.3839 -114.2230 0.0000 14.4768 23.0000 -29094.832221 90.6701 -116.6350 0.0000 18.1340 24.0000 -29141.115932 86.7994 -102.0720 0.0000 17.3599 25.0000 -29155.147240 110.4380 -237.7060 0.0000 22.0876 26.0000 -29143.691604 98.9811 -203.8320 0.0000 19.7962 27.0000 -29098.029375 89.9756 -200.4950 0.0000 17.9951 28.0000 -29023.842974 77.2812 -103.1570 0.0000 15.4562 29.0000 -28935.989052 53.2876 -45.2663 0.0000 10.6575 30.0000 -28863.102366 40.9832 -98.1916 0.0000 8.1966 31.0000 -28831.223096 90.2168 -196.6670 0.0000 18.0434 32.0000 -28890.720118 105.3010 -109.8610 0.0000 21.0601 33.0000 -29018.375794 60.2632 -105.7430 0.0000 12.0526 34.0000 -29187.271794 69.2889 -76.3067 0.0000 13.8578 35.0000 -29348.620152 67.3001 -101.7600 0.0000 13.4600 36.0000 -29439.630931 82.0483 -108.9030 0.0000 16.4097 37.0000 -29466.428585 53.6170 -96.1385 0.0000 10.7234 38.0000 -29424.228513 84.5564 -75.0954 0.0000 16.9113 39.0000 -29326.748628 78.7328 -63.8957 0.0000 15.7466 40.0000 -29177.666459 80.3856 -109.8690 0.0000 16.0771 41.0000 -28986.224504 80.9453 -96.0117 0.0000 16.1891 42.0000 -28824.684202 93.9723 -114.2630 0.0000 18.7945 43.0000 -28726.111724 68.7034 -150.3560 0.0000 13.7407 44.0000 -28697.926565 35.9563 -82.9639 0.0000 7.1913 45.0000 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79.1277 -140.5810 0.0000 15.8255 64.0000 -29508.562945 88.9199 -139.0060 0.0000 17.7840 65.0000 -29179.719737 85.9790 -110.0580 0.0000 17.1958 66.0000 -28842.860501 92.6029 -109.4570 0.0000 18.5206 67.0000 -28590.429917 58.5526 -125.5120 0.0000 11.7105 68.0000 -28452.424752 119.1900 -193.1480 0.0000 23.8380 69.0000 -28484.127524 75.7850 -106.7960 0.0000 15.1570 70.0000 -28685.807638 103.5090 -199.6180 0.0000 20.7018 71.0000 -28987.126541 76.5806 -97.7534 0.0000 15.3161 72.0000 -29289.652138 63.8916 -108.7880 0.0000 12.7783 73.0000 -29520.443897 59.7414 -103.1260 0.0000 11.9483 74.0000 -29614.278004 97.8240 -183.0160 0.0000 19.5648 75.0000 -29597.886181 116.7260 -199.6220 0.0000 23.3452 76.0000 -29429.311850 97.9626 -137.8660 0.0000 19.5925 77.0000 -29165.402705 74.2107 -85.2298 0.0000 14.8421 78.0000 -28880.233715 84.2681 -139.8110 0.0000 16.8536 79.0000 -28700.611925 78.4015 -63.2497 0.0000 15.6803 80.0000 -28653.028310 92.7420 -102.1700 0.0000 18.5484 81.0000 -28758.209119 94.7716 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0.0000 13.3890 100.0000 -29200.629855 68.4365 -96.2609 0.0000 13.6873 101.0000 -29060.849683 51.0778 -63.3819 0.0000 10.2156 102.0000 -28952.895806 75.6653 -62.2714 0.0000 15.1331 103.0000 -28917.785078 89.8309 -169.7380 0.0000 17.9662 104.0000 -28915.118375 71.3003 -86.1721 0.0000 14.2601 105.0000 -28931.271114 71.0791 -85.0593 0.0000 14.2158 106.0000 -28972.061953 77.7264 -113.2420 0.0000 15.5453 107.0000 -29042.919536 57.6257 -128.6160 0.0000 11.5251 108.0000 -29115.741550 52.0674 -81.2048 0.0000 10.4135 109.0000 -29219.446255 80.7992 -91.5272 0.0000 16.1598 110.0000 -29298.862046 49.5485 -82.0551 0.0000 9.9097 111.0000 -29346.020327 66.3422 -83.3842 0.0000 13.2684 112.0000 -29322.064368 81.8913 -100.2470 0.0000 16.3783 113.0000 -29239.897855 54.1488 -124.8590 0.0000 10.8298 114.0000 -29140.589390 71.6263 -118.8620 0.0000 14.3253 115.0000 -29035.106798 57.7250 -131.3090 0.0000 11.5450 116.0000 -28948.424107 75.7445 -53.0719 0.0000 15.1489 117.0000 -28901.830273 71.8703 -76.9286 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225.0000 -28856.535939 83.5499 -124.7920 0.0000 16.7100 226.0000 -28800.727380 69.4721 -117.3280 0.0000 13.8944 227.0000 -28797.438936 82.9167 -106.3850 0.0000 16.5833 228.0000 -28864.445209 71.1847 -126.9980 0.0000 14.2369 229.0000 -29010.585726 80.9041 -130.7060 0.0000 16.1808 230.0000 -29170.691300 64.2279 -72.4254 0.0000 12.8456 231.0000 -29320.482741 91.2734 -174.4510 0.0000 18.2547 232.0000 -29380.969321 67.4410 -94.8450 0.0000 13.4882 233.0000 -29360.775574 84.7536 -141.3470 0.0000 16.9507 234.0000 -29246.125355 78.7823 -121.7090 0.0000 15.7565 235.0000 -29071.464705 74.7377 -80.4981 0.0000 14.9475 236.0000 -28868.658317 84.1620 -94.7083 0.0000 16.8324 237.0000 -28710.208143 86.3313 -151.2030 0.0000 17.2663 238.0000 -28647.687729 89.6161 -150.6100 0.0000 17.9232 239.0000 -28680.788271 55.0526 -107.5750 0.0000 11.0105 240.0000 -28812.357379 63.5791 -97.0523 0.0000 12.7158 241.0000 -29031.897895 63.4328 -109.7470 0.0000 12.6866 242.0000 -29238.820060 80.9532 -126.4420 0.0000 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