# 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 = 0.85" @ s3 legend "\xD\f{}H \xl\f{} to (1, 0.75)" @ s4 legend "\xD\f{}H \xl\f{} to (1, 0.85)" @ s5 legend "\xD\f{}H \xl\f{} to (1, 0.9)" 0.0000 -29005.570450 79.8439 79.7933 -7.8113 0.0000 4.0241 1.0000 -29016.697496 48.4872 -87.7107 14.2445 0.0000 -3.3228 2.0000 -29038.260394 61.4457 -96.3026 15.4634 0.0000 -3.6774 3.0000 -29063.335152 16.3212 -45.8536 8.8513 0.0000 -1.4566 4.0000 -29052.361828 -352.8530 -91.5711 14.8302 0.0000 -3.4836 5.0000 -29023.767850 -135.4690 -49.5817 9.2917 0.0000 -1.6358 6.0000 -28974.122505 48.6284 -109.9030 17.5368 0.0000 -4.2294 7.0000 -28911.691340 41.0533 -120.4100 18.6825 0.0000 -4.7298 8.0000 -28856.450387 -152.6670 -113.8000 17.9086 0.0000 -4.4227 9.0000 -28835.399891 -434.3500 -95.9310 15.6576 0.0000 -3.6250 10.0000 -28855.301434 247.5890 -38.4247 7.7189 0.0000 -1.1668 11.0000 -28886.827683 -199.9600 -106.1040 17.0839 0.0000 -4.0519 12.0000 -28928.688773 -207.3470 -112.2890 17.6775 0.0000 -4.3661 13.0000 -28967.669373 29.0627 -40.2622 8.1129 0.0000 -1.2109 14.0000 -29006.598237 -129.8180 -88.3678 14.6786 0.0000 -3.2868 15.0000 -29048.620109 41.7029 -54.2871 10.2611 0.0000 -1.7834 16.0000 -29086.201943 -1.6595 -38.3442 7.7925 0.0000 -1.1481 17.0000 -29103.815505 -69.9414 -77.6838 13.0728 0.0000 -2.8549 18.0000 -29090.232496 -1194.0100 -103.4070 16.4566 0.0000 -3.9908 19.0000 -29048.867808 -44.3121 -72.1521 12.5501 0.0000 -2.5653 20.0000 -28945.871884 586.2200 -128.3270 19.9620 0.0000 -5.0409 21.0000 -28844.361184 -884.8050 -117.5570 18.5499 0.0000 -4.5618 22.0000 -28746.181182 40.8250 -68.9013 11.9445 0.0000 -2.4630 23.0000 -28679.128783 -107.2580 -90.7152 14.7793 0.0000 -3.4317 24.0000 -28669.607056 17.3770 -2.3617 2.9589 0.0000 0.4096 25.0000 -28713.578793 178.3790 -119.4510 18.4822 0.0000 -4.7034 26.0000 -28815.808578 129.4230 -33.1025 7.2064 0.0000 -0.8941 27.0000 -28961.057230 153.0760 -31.8472 7.1107 0.0000 -0.8288 28.0000 -29104.178096 -44.4151 -89.5300 14.4507 0.0000 -3.4026 29.0000 -29201.936105 -181.3840 -69.7770 12.2564 0.0000 -2.4653 30.0000 -29241.994601 69.2494 -38.4695 7.8870 0.0000 -1.1362 31.0000 -29226.407986 9.7373 -38.3963 8.0667 0.0000 -1.1000 32.0000 -29139.512985 -14.3694 -42.8138 8.4893 0.0000 -1.3230 33.0000 -29003.868608 207.7600 -82.4957 14.1390 0.0000 -2.9838 34.0000 -28865.441986 -6.8660 -80.1580 13.5948 0.0000 -2.9279 35.0000 -28786.777144 17.4173 -10.8228 4.2039 0.0000 0.0655 36.0000 -28750.213104 -83.2968 -75.3994 12.7994 0.0000 -2.7480 37.0000 -28770.609096 -123.6420 -76.7491 13.0122 0.0000 -2.7992 38.0000 -28851.946791 -373.5700 -75.6800 12.7000 0.0000 -2.7823 39.0000 -28975.839919 1260.5200 -107.1200 16.9333 0.0000 -4.1544 40.0000 -29106.015503 56.0504 -20.5806 5.7423 0.0000 -0.3154 41.0000 -29210.727722 354.0240 -60.2412 10.7852 0.0000 -2.0897 42.0000 -29245.569845 59.7134 -69.3887 11.8227 0.0000 -2.5154 43.0000 -29204.093356 231.6230 -79.2867 13.2425 0.0000 -2.9319 44.0000 -29097.580052 33.9296 8.3675 1.6843 0.0000 0.9176 45.0000 -28966.067754 -11.3954 -14.4559 4.4988 0.0000 -0.1252 46.0000 -28829.433765 95.4224 -93.4396 15.1393 0.0000 -3.5415 47.0000 -28748.293419 88.7682 -88.5500 14.6204 0.0000 -3.3109 48.0000 -28754.183159 241.0030 -53.3730 10.1136 0.0000 -1.7400 49.0000 -28818.770650 -214.7140 -96.5731 15.6979 0.0000 -3.6604 50.0000 -28930.807543 65.2068 -93.8195 15.4859 0.0000 -3.5158 51.0000 -29034.246536 -226.3730 -87.6814 14.3677 0.0000 -3.3025 52.0000 -29082.414389 355.5660 -72.0264 12.2499 0.0000 -2.6170 53.0000 -29057.845747 80.3354 -103.5090 16.6320 0.0000 -3.9546 54.0000 -29004.066071 21.1624 -60.9851 11.0382 0.0000 -2.0860 55.0000 -28959.759219 -64.0209 -80.4792 13.5418 0.0000 -2.9516 56.0000 -28919.898906 386.7480 -62.6145 11.2264 0.0000 -2.1642 57.0000 -28881.762516 -4.0646 -70.2382 12.1779 0.0000 -2.5083 58.0000 -28837.245322 -136.0880 -97.4855 16.0088 0.0000 -3.6632 59.0000 -28824.872704 -85.2395 -74.4439 12.7766 0.0000 -2.6888 60.0000 -28864.681195 -708.0070 -68.9375 12.2967 0.0000 -2.4051 61.0000 -28937.221187 15.7553 -58.5986 10.4182 0.0000 -2.0482 62.0000 -29063.698654 -149.7640 -63.1891 11.3013 0.0000 -2.1928 63.0000 -29195.237852 -143.6720 -77.8750 13.1291 0.0000 -2.8555 64.0000 -29277.374972 -26.7972 -96.9170 15.7596 0.0000 -3.6688 65.0000 -29281.400090 -127.6190 -103.5680 16.4807 0.0000 -3.9866 66.0000 -29181.888746 607.9420 -106.7210 17.1381 0.0000 -4.0814 67.0000 -29015.991339 -78.2994 -101.6180 16.3002 0.0000 -3.8953 68.0000 -28806.445480 97.4333 -60.9539 11.0735 0.0000 -2.0798 69.0000 -28608.107952 -208.4610 -95.0115 15.5618 0.0000 -3.5787 70.0000 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