# 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" @ s2 legend "dH/d\xl\f{} vdw-lambda) = 0" @ s3 legend "\xD\f{}H \xl\f{} to (0.5, 0)" @ s4 legend "\xD\f{}H \xl\f{} to (1, 0)" @ s5 legend "\xD\f{}H \xl\f{} to (1, 0.3)" 0.0000 -28846.207863 79.8439 -169.8430 -39.9220 0.0000 -13.9388 1.0000 -28888.509464 0.6771 -56.4035 -0.3385 0.0000 5.3395 2.0000 -28989.249740 5.5421 -32.8589 -2.7711 0.0000 8.4415 3.0000 -29097.879941 12.5199 -42.5246 -6.2599 0.0000 5.5695 4.0000 -29174.899357 15.4112 -75.2240 -7.7056 0.0000 0.0655 5.0000 -29206.455547 14.2278 -77.8707 -7.1139 0.0000 0.8413 6.0000 -29187.319533 12.0640 -97.5263 -6.0320 0.0000 -3.4563 7.0000 -29167.732244 26.1518 -101.6780 -13.0759 0.0000 -1.8336 8.0000 -29124.767017 24.6073 -98.8841 -12.3036 0.0000 -1.8891 9.0000 -29085.728386 13.6312 -94.7413 -6.8156 0.0000 -2.5438 10.0000 -29048.355543 11.5989 -84.6356 -5.7995 0.0000 1.0841 11.0000 -29031.908511 2.6960 -81.4218 -1.3480 0.0000 1.1263 12.0000 -29053.126460 13.3856 -125.7290 -6.6928 0.0000 -6.1369 13.0000 -29066.554910 2.0049 -100.5430 -1.0024 0.0000 -3.7485 14.0000 -29084.947459 21.0165 -92.2091 -10.5082 0.0000 -1.2342 15.0000 -29068.967978 19.2771 -77.0783 -9.6385 0.0000 0.4123 16.0000 -29024.444955 21.5259 -117.2360 -10.7629 0.0000 -3.9353 17.0000 -28979.720134 17.5659 -105.2050 -8.7829 0.0000 -3.6864 18.0000 -28950.379615 2.1760 -96.9335 -1.0880 0.0000 -3.1407 19.0000 -28971.923898 18.9325 -49.1167 -9.4663 0.0000 5.6688 20.0000 -29036.101519 20.4205 -44.0808 -10.2103 0.0000 7.3725 21.0000 -29115.984982 1.3971 -79.9587 -0.6985 0.0000 0.5139 22.0000 -29163.933142 20.1107 -65.2897 -10.0553 0.0000 3.6802 23.0000 -29191.950702 16.0496 -105.3880 -8.0248 0.0000 -2.9620 24.0000 -29222.055825 8.5922 -35.7951 -4.2961 0.0000 6.8037 25.0000 -29211.072812 23.3533 -46.6295 -11.6766 0.0000 4.8239 26.0000 -29147.525044 3.3805 -88.7090 -1.6903 0.0000 -2.9321 27.0000 -29074.094233 27.6934 -50.2050 -13.8467 0.0000 4.8670 28.0000 -29014.182703 12.4182 -63.8002 -6.2091 0.0000 2.6942 29.0000 -28970.760283 31.7312 -81.6015 -15.8656 0.0000 0.0722 30.0000 -28957.368540 11.1034 -92.4868 -5.5517 0.0000 -1.0367 31.0000 -28939.231371 10.3171 -74.4165 -5.1586 0.0000 1.7215 32.0000 -28940.811690 -1.4560 -45.4535 0.7280 0.0000 6.2330 33.0000 -28951.738163 16.4519 -55.5169 -8.2260 0.0000 4.8378 34.0000 -28979.047246 29.1796 -66.9008 -14.5898 0.0000 3.2020 35.0000 -28981.294551 25.5303 -75.0910 -12.7651 0.0000 0.5659 36.0000 -28986.170251 12.7307 -77.9840 -6.3653 0.0000 0.9788 37.0000 -29011.479642 2.2517 -85.2775 -1.1258 0.0000 -1.1946 38.0000 -29034.638061 16.3721 -102.1900 -8.1861 0.0000 -3.4166 39.0000 -29022.264935 25.2658 -73.2133 -12.6329 0.0000 -0.4124 40.0000 -29001.155958 17.7506 -100.3630 -8.8753 0.0000 -4.7215 41.0000 -29009.422756 -3.0566 -64.2576 1.5283 0.0000 2.2354 42.0000 -29055.469971 5.6135 -109.8350 -2.8068 0.0000 -4.3306 43.0000 -29111.830681 9.8405 -72.9588 -4.9202 0.0000 1.1875 44.0000 -29132.478760 6.5291 -73.9546 -3.2646 0.0000 1.5120 45.0000 -29143.206071 21.3734 -117.8510 -10.6867 0.0000 -5.0119 46.0000 -29126.021794 13.3690 -68.0261 -6.6845 0.0000 3.9072 47.0000 -29063.156312 3.8851 -73.0397 -1.9425 0.0000 1.6156 48.0000 -28997.602679 34.1103 -101.2420 -17.0552 0.0000 -3.5644 49.0000 -28939.463345 11.9898 -84.7902 -5.9949 0.0000 -0.0729 50.0000 -28918.453428 20.6383 -69.2293 -10.3192 0.0000 3.1145 51.0000 -28941.003212 11.9195 -130.8870 -5.9598 0.0000 -7.1858 52.0000 -28990.307051 26.9669 -77.5087 -13.4834 0.0000 1.8435 53.0000 -29048.643811 19.2852 -57.4107 -9.6426 0.0000 4.4657 54.0000 -29090.713372 17.5825 -54.7288 -8.7912 0.0000 4.0643 55.0000 -29105.164694 6.8391 -85.4400 -3.4196 0.0000 0.1491 56.0000 -29102.894952 23.7876 -62.8191 -11.8938 0.0000 3.4866 57.0000 -29039.862111 7.4211 -78.3713 -3.7105 0.0000 0.3137 58.0000 -28903.366231 14.1923 -64.6447 -7.0962 0.0000 2.8097 59.0000 -28782.037079 18.6850 -92.4427 -9.3425 0.0000 0.0222 60.0000 -28741.506669 24.6469 -67.2497 -12.3235 0.0000 2.2869 61.0000 -28804.202185 17.9142 -111.1880 -8.9571 0.0000 -3.4375 62.0000 -28949.562592 19.9165 -80.7808 -9.9582 0.0000 0.9695 63.0000 -29124.530206 19.1345 -73.5155 -9.5672 0.0000 2.1809 64.0000 -29258.917037 6.7061 -60.9573 -3.3530 0.0000 3.5499 65.0000 -29318.455259 17.5055 -76.6682 -8.7527 0.0000 0.9052 66.0000 -29274.673021 17.0340 -93.4790 -8.5170 0.0000 -1.4221 67.0000 -29167.871976 14.8255 -99.1907 -7.4128 0.0000 -2.0299 68.0000 -29046.870269 12.7591 -90.5425 -6.3796 0.0000 -0.4442 69.0000 -28931.551906 11.1825 -58.1614 -5.5912 0.0000 3.5331 70.0000 -28873.929533 18.1985 -88.0336 -9.0993 0.0000 -1.0360 71.0000 -28862.834358 -1.5894 -71.4800 0.7947 0.0000 0.5028 72.0000 -28909.986216 13.2435 -69.6725 -6.6217 0.0000 1.3241 73.0000 -29000.227349 16.6391 -66.0590 -8.3196 0.0000 2.9523 74.0000 -29098.821025 7.6394 -102.3410 -3.8197 0.0000 -3.6681 75.0000 -29192.958447 15.1296 -94.9554 -7.5648 0.0000 -1.8415 76.0000 -29251.174908 11.3766 -45.9355 -5.6883 0.0000 5.3409 77.0000 -29249.068239 12.1356 -103.3120 -6.0678 0.0000 -1.5640 78.0000 -29177.882679 23.9868 -86.2483 -11.9934 0.0000 0.9039 79.0000 -29061.121163 12.3990 -99.5934 -6.1995 0.0000 -2.8096 80.0000 -28932.097871 23.0597 -131.3050 -11.5299 0.0000 -8.1956 81.0000 -28839.539940 6.9005 -67.8121 -3.4502 0.0000 2.4609 82.0000 -28823.879134 9.2253 -68.9967 -4.6126 0.0000 2.3766 83.0000 -28861.377370 5.5420 -50.1149 -2.7710 0.0000 5.5722 84.0000 -28926.219104 3.1709 -79.2033 -1.5855 0.0000 0.6607 85.0000 -29003.057359 14.5563 -92.4765 -7.2782 0.0000 -0.4162 86.0000 -29100.022424 21.6705 -59.5926 -10.8352 0.0000 3.3830 87.0000 -29167.147062 -15.9903 -57.7008 7.9952 0.0000 3.6430 88.0000 -29183.011949 18.3508 -63.0034 -9.1754 0.0000 4.0111 89.0000 -29170.464048 30.0432 -90.2671 -15.0216 0.0000 -2.1296 90.0000 -29111.743745 26.5938 -92.7606 -13.2969 0.0000 -0.4443 91.0000 -29007.862754 14.2080 -103.7130 -7.1040 0.0000 -2.4771 92.0000 -28875.174181 14.2088 -97.3753 -7.1044 0.0000 -3.0505 93.0000 -28776.854622 -7.1444 -43.2267 3.5722 0.0000 5.7012 94.0000 -28767.780429 25.6428 -98.6174 -12.8214 0.0000 -3.1336 95.0000 -28846.843449 24.4630 -74.0488 -12.2315 0.0000 1.2851 96.0000 -28995.994793 11.5870 -73.5210 -5.7935 0.0000 1.5376 97.0000 -29166.581003 2.8055 -106.9370 -1.4027 0.0000 -3.7828 98.0000 -29284.596203 16.0445 -97.8231 -8.0222 0.0000 -1.4565 99.0000 -29332.908388 2.7799 -63.9464 -1.3900 0.0000 4.8667 100.0000 -29321.997100 16.6160 -53.5116 -8.3080 0.0000 5.6189 101.0000 -29230.926962 12.5200 -86.9230 -6.2600 0.0000 -0.0899 102.0000 -29077.472594 12.0517 -79.5370 -6.0259 0.0000 1.8663 103.0000 -28918.791533 10.3604 -139.5840 -5.1802 0.0000 -6.8583 104.0000 -28759.011224 16.5663 -93.5622 -8.2832 0.0000 -0.3908 105.0000 -28617.962329 23.4796 -61.2516 -11.7398 0.0000 4.3271 106.0000 -28577.522498 0.4792 -91.1239 -0.2396 0.0000 -1.7237 107.0000 -28659.717000 20.1310 -137.8120 -10.0655 0.0000 -6.5692 108.0000 -28841.627462 10.4818 -125.4240 -5.2409 0.0000 -5.2621 109.0000 -29047.646311 2.2642 -66.5570 -1.1321 0.0000 2.5235 110.0000 -29236.849816 23.1790 -84.1961 -11.5895 0.0000 -1.0200 111.0000 -29348.283438 15.7408 -116.1140 -7.8704 0.0000 -7.0466 112.0000 -29375.929550 15.7497 -73.1984 -7.8748 0.0000 0.0919 113.0000 -29318.332020 21.6433 -70.9854 -10.8216 0.0000 2.6722 114.0000 -29203.111048 28.5942 -59.9131 -14.2971 0.0000 3.6626 115.0000 -29040.173539 16.6618 -80.2544 -8.3309 0.0000 0.4411 116.0000 -28877.545525 25.8074 -119.8610 -12.9037 0.0000 -7.6057 117.0000 -28746.548365 18.1574 -58.8196 -9.0787 0.0000 3.7096 118.0000 -28691.276944 9.8492 -46.3483 -4.9246 0.0000 4.9612 119.0000 -28734.683748 13.1795 -81.6127 -6.5897 0.0000 0.4649 120.0000 -28864.405085 8.7992 -102.7830 -4.3996 0.0000 -2.8290 121.0000 -29060.001335 14.8890 -72.3603 -7.4445 0.0000 2.4486 122.0000 -29270.068242 24.3294 -149.0890 -12.1647 0.0000 -10.4834 123.0000 -29416.758748 9.4545 -111.6360 -4.7272 0.0000 -5.2112 124.0000 -29495.367967 10.5495 -115.9970 -5.2747 0.0000 -4.1065 125.0000 -29468.258066 31.4317 -72.2373 -15.7159 0.0000 1.8146 126.0000 -29350.057374 15.5843 -73.0870 -7.7921 0.0000 1.8522 127.0000 -29188.466548 -4.1406 -51.3762 2.0703 0.0000 5.9646 128.0000 -29021.843328 13.5044 -108.3050 -6.7522 0.0000 -2.8494 129.0000 -28834.585660 13.9462 -101.5770 -6.9731 0.0000 -1.5918 130.0000 -28688.209518 22.6138 -93.8274 -11.3069 0.0000 -2.0965 131.0000 -28618.472307 0.8975 -93.8979 -0.4487 0.0000 0.1378 132.0000 -28628.635303 4.5220 -57.7316 -2.2610 0.0000 4.9646 133.0000 -28740.504366 29.4833 -82.8703 -14.7416 0.0000 -0.4954 134.0000 -28925.379561 11.1927 -53.0143 -5.5963 0.0000 5.0343 135.0000 -29148.549879 -2.4064 -56.5580 1.2032 0.0000 3.2245 136.0000 -29334.898228 -11.2018 -71.6043 5.6009 0.0000 1.6742 137.0000 -29459.858438 16.8182 -73.5381 -8.4091 0.0000 1.3378 138.0000 -29474.948750 7.7015 -105.3840 -3.8508 0.0000 -3.5423 139.0000 -29353.418259 17.9394 -60.1825 -8.9697 0.0000 3.8963 140.0000 -29163.751056 2.4185 -57.2798 -1.2093 0.0000 4.7168 141.0000 -28960.693967 3.2823 -62.6628 -1.6412 0.0000 2.7043 142.0000 -28782.075857 9.4905 -100.4280 -4.7453 0.0000 -1.6308 143.0000 -28703.522590 13.5214 -69.9964 -6.7607 0.0000 2.0094 144.0000 -28745.322741 21.9117 -142.1780 -10.9558 0.0000 -10.3100 145.0000 -28877.941445 17.9445 -68.3017 -8.9722 0.0000 0.8857 146.0000 -29086.923838 16.4344 -61.6302 -8.2172 0.0000 3.2454 147.0000 -29264.603037 28.1130 -79.2473 -14.0565 0.0000 0.5731 148.0000 -29368.263986 8.0433 -47.5581 -4.0216 0.0000 5.7536 149.0000 -29372.872324 16.6207 -110.3590 -8.3104 0.0000 -5.3042 150.0000 -29299.624746 13.6168 -64.7179 -6.8084 0.0000 1.9681 151.0000 -29143.334557 6.6563 -80.9344 -3.3281 0.0000 0.3261 152.0000 -28994.672009 13.6983 -84.6250 -6.8492 0.0000 0.2589 153.0000 -28885.277178 23.4266 -99.2393 -11.7133 0.0000 -3.1739 154.0000 -28825.525098 15.6448 -52.2369 -7.8224 0.0000 4.9576 155.0000 -28857.551329 31.9901 -69.3042 -15.9950 0.0000 3.0771 156.0000 -28941.871452 19.4743 -97.6328 -9.7372 0.0000 -1.0656 157.0000 -29066.857628 2.5475 -131.6850 -1.2737 0.0000 -8.4601 158.0000 -29229.907636 13.9624 -81.3541 -6.9812 0.0000 0.5526 159.0000 -29361.153664 6.7043 -89.8035 -3.3521 0.0000 -1.4568 160.0000 -29382.695925 2.3011 -62.5540 -1.1506 0.0000 3.8117 161.0000 -29300.597966 18.0018 -95.3131 -9.0009 0.0000 -0.5581 162.0000 -29173.854828 8.4388 -33.9818 -4.2194 0.0000 7.0277 163.0000 -29045.470875 -10.7907 -60.6341 5.3954 0.0000 3.0615 164.0000 -28934.741208 16.9381 -70.4437 -8.4690 0.0000 -1.0313 165.0000 -28870.411000 -2.6429 -61.6390 1.3215 0.0000 3.2417 166.0000 -28861.485854 6.6315 -105.2550 -3.3158 0.0000 -3.5084 167.0000 -28890.950527 16.8693 -66.8696 -8.4346 0.0000 1.0553 168.0000 -28927.532568 20.7329 -66.3723 -10.3665 0.0000 1.7388 169.0000 -28950.722630 -11.3787 -70.9734 5.6893 0.0000 0.7226 170.0000 -28993.263703 20.8846 -82.4312 -10.4423 0.0000 -0.8029 171.0000 -29044.177144 16.1821 -59.3764 -8.0911 0.0000 3.1012 172.0000 -29083.993771 11.9218 -66.6974 -5.9609 0.0000 2.8658 173.0000 -29085.883257 11.5098 -58.9287 -5.7549 0.0000 3.6493 174.0000 -29104.516157 9.4460 -60.3515 -4.7230 0.0000 2.3348 175.0000 -29098.251404 10.8908 -104.5590 -5.4454 0.0000 -3.9130 176.0000 -29055.269297 17.3699 -64.0348 -8.6849 0.0000 3.4855 177.0000 -28986.528081 -1.5839 -61.7799 0.7919 0.0000 3.0705 178.0000 -28906.683948 16.3789 -56.9593 -8.1895 0.0000 3.6120 179.0000 -28869.559621 2.0146 -44.4365 -1.0073 0.0000 5.3240 180.0000 -28908.854418 18.7818 -74.6342 -9.3909 0.0000 1.3544 181.0000 -28972.400975 20.1912 -77.4752 -10.0956 0.0000 0.5414 182.0000 -29042.315317 15.1074 -53.0438 -7.5537 0.0000 4.9697 183.0000 -29098.534660 20.3642 -69.2132 -10.1821 0.0000 1.1264 184.0000 -29114.204879 -9.4947 -72.2285 4.7474 0.0000 1.7672 185.0000 -29095.249853 26.7375 -87.1970 -13.3688 0.0000 -2.3907 186.0000 -29071.900112 9.3392 -88.6340 -4.6696 0.0000 -1.2478 187.0000 -29052.704872 19.3666 -85.8896 -9.6833 0.0000 0.3172 188.0000 -29002.812265 7.6902 -62.0979 -3.8451 0.0000 3.2446 189.0000 -28937.327160 18.3927 -79.6844 -9.1964 0.0000 1.2672 190.0000 -28898.282201 14.4203 -80.9872 -7.2102 0.0000 0.3412 191.0000 -28906.678642 25.3083 -60.5971 -12.6542 0.0000 3.3023 192.0000 -28959.619172 24.7675 -63.6243 -12.3838 0.0000 3.4478 193.0000 -29045.929173 17.6311 -105.7940 -8.8156 0.0000 -4.2131 194.0000 -29143.571266 15.8628 -102.8460 -7.9314 0.0000 -4.0000 195.0000 -29215.182502 17.8662 -58.8712 -8.9331 0.0000 2.6583 196.0000 -29237.957548 19.8152 -90.5110 -9.9076 0.0000 -1.2912 197.0000 -29217.531744 2.8420 -76.9939 -1.4210 0.0000 0.6885 198.0000 -29167.959028 28.9518 -71.7030 -14.4759 0.0000 1.6406 199.0000 -29071.911694 38.3240 -73.0243 -19.1620 0.0000 1.4430 200.0000 -28968.529798 12.1947 -66.4426 -6.0973 0.0000 2.8517 201.0000 -28884.156379 18.4985 -60.2724 -9.2493 0.0000 3.5391 202.0000 -28861.487053 9.9679 -91.5138 -4.9840 0.0000 -0.6862 203.0000 -28893.078730 33.2677 -123.7460 -16.6338 0.0000 -7.2695 204.0000 -28926.911086 12.8779 -102.7760 -6.4390 0.0000 -3.5053 205.0000 -28961.304958 13.6770 -65.5129 -6.8385 0.0000 1.5258 206.0000 -29032.407271 20.4453 -51.5767 -10.2226 0.0000 3.5191 207.0000 -29088.363988 25.3627 -44.6844 -12.6814 0.0000 5.0882 208.0000 -29124.689953 16.7799 -63.0234 -8.3899 0.0000 3.4882 209.0000 -29123.091554 14.5346 -96.8968 -7.2673 0.0000 -2.0830 210.0000 -29105.250322 3.1342 -68.3846 -1.5671 0.0000 2.8220 211.0000 -29060.506240 17.3791 -46.0588 -8.6896 0.0000 5.2803 212.0000 -29012.316267 11.8581 -61.3973 -5.9291 0.0000 2.3653 213.0000 -28981.431900 12.9252 -55.1680 -6.4626 0.0000 2.6829 214.0000 -28970.140431 4.8951 -49.3501 -2.4475 0.0000 4.3508 215.0000 -28959.476050 22.9443 -56.9593 -11.4722 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