# 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 = 0.66" @ s3 legend "\xD\f{}H \xl\f{} to (0, 0)" @ s4 legend "\xD\f{}H \xl\f{} to (0.1, 0)" @ s5 legend "\xD\f{}H \xl\f{} to (0.2, 0)" @ s6 legend "\xD\f{}H \xl\f{} to (0.3, 0)" @ s7 legend "\xD\f{}H \xl\f{} to (0.4, 0)" @ s8 legend "\xD\f{}H \xl\f{} to (0.5, 0)" @ s9 legend "\xD\f{}H \xl\f{} to (0.6, 0)" @ s10 legend "\xD\f{}H \xl\f{} to (0.7, 0)" @ s11 legend "\xD\f{}H \xl\f{} to (0.8, 0)" @ s12 legend "\xD\f{}H \xl\f{} to (0.9, 0)" @ s13 legend "\xD\f{}H \xl\f{} to (1, 0)" @ s14 legend "\xD\f{}H \xl\f{} to (1, 0.1)" @ s15 legend "\xD\f{}H \xl\f{} to (1, 0.2)" @ s16 legend "\xD\f{}H \xl\f{} to (1, 0.3)" @ s17 legend "\xD\f{}H \xl\f{} to (1, 0.35)" @ s18 legend "\xD\f{}H \xl\f{} to (1, 0.4)" @ s19 legend "\xD\f{}H \xl\f{} to (1, 0.45)" @ s20 legend "\xD\f{}H \xl\f{} to (1, 0.5)" @ s21 legend "\xD\f{}H \xl\f{} to (1, 0.55)" @ s22 legend "\xD\f{}H \xl\f{} to (1, 0.58)" @ s23 legend "\xD\f{}H \xl\f{} to (1, 0.6)" @ s24 legend "\xD\f{}H \xl\f{} to (1, 0.62)" @ s25 legend "\xD\f{}H \xl\f{} to (1, 0.64)" @ s26 legend "\xD\f{}H \xl\f{} to (1, 0.66)" @ s27 legend "\xD\f{}H \xl\f{} to (1, 0.68)" @ s28 legend "\xD\f{}H \xl\f{} to (1, 0.7)" @ s29 legend "\xD\f{}H \xl\f{} to (1, 0.72)" @ s30 legend "\xD\f{}H \xl\f{} to (1, 0.74)" @ s31 legend "\xD\f{}H \xl\f{} to (1, 0.76)" @ s32 legend "\xD\f{}H \xl\f{} to (1, 0.78)" @ s33 legend "\xD\f{}H \xl\f{} to (1, 0.8)" @ s34 legend "\xD\f{}H \xl\f{} to (1, 0.82)" @ s35 legend "\xD\f{}H \xl\f{} to (1, 0.84)" @ s36 legend "\xD\f{}H \xl\f{} to (1, 0.86)" @ s37 legend "\xD\f{}H \xl\f{} to (1, 0.88)" @ s38 legend "\xD\f{}H \xl\f{} to (1, 0.92)" @ s39 legend "\xD\f{}H \xl\f{} to (1, 0.96)" @ s40 legend "\xD\f{}H \xl\f{} to (1, 1)" 0.0000 -29015.891286 79.8439 71.5784 -85.0524 -77.0680 -69.0836 -61.0992 -53.1148 -45.1305 -37.1461 -29.1617 -21.1773 -13.1929 -5.2085 -16.4287 -19.9630 -19.1473 -17.6719 -15.6742 -13.2551 -10.4931 -7.4505 -5.5113 -4.1769 -2.8121 -1.4191 0.0000 1.4434 2.9093 4.3960 5.9021 7.4261 8.9668 10.5229 12.0933 13.6769 15.2727 16.8798 20.1246 23.4050 26.7155 0.4000 -29021.125346 34.8004 2.8783 449.1407 452.6208 456.1008 459.5809 463.0609 466.5410 470.0210 473.5010 476.9811 480.4611 483.9412 206.8743 97.3216 44.9309 29.4326 18.4193 10.7249 5.5401 2.2869 1.0812 0.5421 0.1929 0.0172 0.0000 0.1281 0.3893 0.7727 1.2684 1.8674 2.5616 3.3435 4.2062 5.1435 6.1497 7.2197 9.5318 12.0458 14.7328 0.8000 -29023.340717 -15.4623 -15.5693 11620.9555 11619.4093 11617.8631 11616.3168 11614.7706 11613.2244 11611.6781 11610.1319 11608.5857 11607.0395 11605.4932 809.5270 238.9705 91.1520 57.1543 35.2143 20.8308 11.4355 5.4692 3.1060 1.9377 1.0511 0.4143 0.0000 -0.2159 -0.2541 -0.1331 0.1312 0.5245 1.0344 1.6496 2.3603 3.1577 4.0338 4.9815 7.0668 9.3699 11.8547 1.2000 -29027.862093 15.8859 3.2442 960.1907 961.7793 963.3678 964.9564 966.5450 968.1336 969.7222 971.3108 972.8994 974.4880 976.0766 328.9202 136.7837 58.6033 37.3681 22.8726 13.0752 6.6521 2.7125 1.2755 0.6382 0.2277 0.0215 0.0000 0.1458 0.4432 0.8784 1.4391 2.1140 2.8931 3.7675 4.7291 5.7704 6.8848 8.0662 10.6087 13.3593 16.2860 1.6000 -29030.655985 16.8353 -59.6088 2086511.1398 2086512.8233 2086514.5068 2086516.1904 2086517.8739 2086519.5574 2086521.2410 2086522.9245 2086524.6080 2086526.2915 2086527.9751 1370.0021 391.4837 155.4063 100.5535 64.4900 40.1875 23.6623 12.5020 7.7167 5.1679 3.0640 1.3557 0.0000 -1.0403 -1.7977 -2.3009 -2.5749 -2.6421 -2.5221 -2.2324 -1.7887 -1.2048 -0.4933 0.3346 2.3000 4.6218 7.2427 2.0000 -29025.267815 24.9413 -76.8984 8417.2222 8419.7163 8422.2105 8424.7046 8427.1987 8429.6928 8432.1870 8434.6811 8437.1752 8439.6694 8442.1635 1031.1670 373.1093 161.8954 107.8062 70.8653 45.1951 27.2533 14.7905 9.3012 6.3170 3.8045 1.7135 0.0000 -1.3745 -2.4438 -3.2378 -3.7832 -4.1033 -4.2191 -4.1494 -3.9109 -3.5187 -2.9862 -2.3256 -0.6631 1.3927 3.7792 2.4000 -29024.105003 27.8617 -78.8836 30101.3614 30104.1475 30106.9337 30109.7199 30112.5061 30115.2922 30118.0784 30120.8646 30123.6508 30126.4369 30129.2231 1264.4296 403.8462 168.4744 111.1061 72.5825 46.1180 27.7609 15.0661 9.4827 6.4465 3.8877 1.7539 0.0000 -1.4137 -2.5220 -3.3553 -3.9407 -4.3019 -4.4601 -4.4344 -4.2414 -3.8963 -3.4126 -2.8024 -1.2457 0.6981 2.9671 2.8000 -29020.002148 -206.1230 -50.7030 63102808.8368 63102788.2245 63102767.6123 63102747.0000 63102726.3878 63102705.7755 63102685.1632 63102664.5510 63102643.9387 63102623.3265 63102602.7142 1401.4187 370.1666 143.1384 91.8502 58.4725 36.1655 21.1164 11.0435 6.7650 4.5039 2.6522 1.1641 0.0000 -0.8747 -1.4900 -1.8724 -2.0449 -2.0281 -1.8401 -1.4970 -1.0131 -0.4013 0.3271 1.1616 3.1132 5.3895 7.9381 3.2000 -29018.108965 7.3540 9.8327 1927.8124 1928.5478 1929.2832 1930.0186 1930.7540 1931.4894 1932.2248 1932.9602 1933.6956 1934.4310 1935.1664 326.2619 121.8467 50.3332 31.5720 18.9015 10.4290 4.9667 1.7293 0.6226 0.1759 -0.0641 -0.1170 0.0000 0.2715 0.6837 1.2243 1.8824 2.6478 3.5118 4.4662 5.5036 6.6174 7.8014 9.0501 11.7219 14.5971 17.6458 3.6000 -29016.586736 2.1330 2.1431 3726.2377 3726.4510 3726.6643 3726.8776 3727.0909 3727.3042 3727.5176 3727.7309 3727.9442 3728.1575 3728.3708 434.2576 148.4631 60.1401 37.9445 23.1216 13.2219 6.7652 2.8022 1.3471 0.6952 0.2677 0.0425 0.0000 0.1228 0.3957 0.8049 1.3383 1.9849 2.7350 3.5796 4.5108 5.5214 6.6049 7.7553 10.2356 12.9246 15.7906 4.0000 -29019.951430 5.4756 31.2460 1258.1111 1258.6586 1259.2062 1259.7538 1260.3013 1260.8489 1261.3965 1261.9440 1262.4916 1263.0391 1263.5867 232.5411 80.0089 28.2313 15.4505 7.3218 2.3602 -0.3631 -1.4576 -1.5110 -1.3387 -1.0200 -0.5694 0.0000 0.6768 1.4509 2.3133 3.2557 4.2711 5.3529 6.4952 7.6929 8.9412 10.2357 11.5725 14.3592 17.2766 20.3039 4.4000 -29024.131636 19.1713 54.5923 81.3557 83.2729 85.1900 87.1071 89.0243 90.9414 92.8585 94.7757 96.6928 98.6099 100.5271 40.0404 11.4721 -1.6772 -4.8390 -6.4366 -6.8201 -6.2483 -4.9165 -3.8164 -2.9744 -2.0535 -1.0602 0.0000 1.1218 2.3006 3.5319 4.8118 6.1366 7.5030 8.9079 10.3483 11.8218 13.3258 14.8581 17.9993 21.2305 24.5389 4.8000 -29024.529488 -0.3037 -47.3805 72517.1757 72517.1454 72517.1150 72517.0846 72517.0543 72517.0239 72516.9935 72516.9632 72516.9328 72516.9024 72516.8721 962.5915 302.8500 125.2664 82.0103 53.0022 33.1616 19.5314 10.2783 6.3124 4.2075 2.4794 1.0884 0.0000 -0.8163 -1.3870 -1.7359 -1.8837 -1.8491 -1.6484 -1.2966 -0.8069 -0.1912 0.5397 1.3763 3.3319 5.6147 8.1742 5.2000 -29015.796532 26.7900 -46.0173 5696.3538 5699.0328 5701.7118 5704.3908 5707.0698 5709.7488 5712.4278 5715.1068 5717.7858 5720.4648 5723.1438 843.7906 298.8346 125.8425 82.3627 53.0832 33.0752 19.3836 10.1430 6.2060 4.1254 2.4240 1.0608 0.0000 -0.7896 -1.3356 -1.6621 -1.7904 -1.7397 -1.5267 -1.1665 -0.6725 -0.0568 0.6699 1.4978 3.4229 5.6579 8.1531 5.6000 -29004.073679 16.1149 44.9728 185.2383 186.8497 188.4612 190.0727 191.6842 193.2957 194.9072 196.5187 198.1302 199.7417 201.3532 73.2367 26.8203 6.4358 1.1334 -2.0780 -3.7147 -4.1387 -3.6120 -2.9229 -2.3297 -1.6397 -0.8608 0.0000 0.9361 1.9417 3.0114 4.1403 5.3240 6.5582 7.8394 9.1639 10.5287 11.9307 13.3672 16.3339 19.4108 22.5825 6.0000 -28981.340073 17.6440 9.0891 2794.7523 2796.5167 2798.2811 2800.0455 2801.8099 2803.5743 2805.3387 2807.1031 2808.8675 2810.6319 2812.3963 361.4361 128.4538 51.9472 32.3939 19.3284 10.6591 5.0979 1.8069 0.6775 0.2172 -0.0361 -0.1026 0.0000 0.2560 0.6514 1.1737 1.8118 2.5556 3.3962 4.3253 5.3357 6.4206 7.5741 8.7906 11.3930 14.1926 17.1600 6.4000 -28960.140125 43.5268 -12.7569 711.6084 715.9611 720.3138 724.6664 729.0191 733.3718 737.7245 742.0771 746.4298 750.7825 755.1352 307.5733 143.7323 67.6112 45.2307 29.2490 17.9280 10.0824 4.8789 2.7678 1.7165 0.9197 0.3543 0.0000 -0.1618 -0.1475 0.0279 0.3510 0.8095 1.3925 2.0898 2.8925 3.7920 4.7809 5.8522 8.2172 10.8420 13.6888 6.8000 -28940.776061 -3.9862 -55.8158 1499.1230 1498.7243 1498.3257 1497.9271 1497.5285 1497.1299 1496.7312 1496.3326 1495.9340 1495.5354 1495.1368 549.6690 248.2328 117.7409 80.3058 53.6010 34.4645 20.8156 11.2369 7.0170 4.7344 2.8275 1.2601 0.0000 -0.9815 -1.7100 -2.2082 -2.4966 -2.5936 -2.5158 -2.2780 -1.8938 -1.3753 -0.7336 0.0212 1.8344 4.0005 6.4658 7.2000 -28921.728811 11.7214 54.4332 77.2017 78.3738 79.5460 80.7181 81.8903 83.0624 84.2345 85.4067 86.5788 87.7510 88.9231 30.9532 6.0778 -4.4847 -6.7535 -7.6745 -7.5612 -6.6412 -5.0835 -3.8974 -3.0161 -2.0694 -1.0624 0.0000 1.1135 2.2741 3.4783 4.7225 6.0039 7.3195 8.6669 10.0436 11.4475 12.8765 14.3287 17.2963 20.3376 23.4422 7.6000 -28909.834903 30.0443 -5.2681 8827.8936 8830.8981 8833.9025 8836.9070 8839.9114 8842.9158 8845.9203 8848.9247 8851.9291 8854.9336 8857.9380 476.7827 162.5505 67.1607 42.9865 26.7171 15.7315 8.4409 3.8245 2.0428 1.1954 0.5879 0.1965 0.0000 -0.0201 0.1198 0.4049 0.8221 1.3598 2.0075 2.7557 3.5959 4.5204 5.5222 6.5949 8.9309 11.4881 14.2329 8.0000 -28909.595196 33.2608 -25.9595 371794.4347 371797.7608 371801.0868 371804.4129 371807.7390 371811.0651 371814.3911 371817.7172 371821.0433 371824.3694 371827.6955 846.9216 251.4762 100.5801 64.7041 40.9581 24.9627 14.1985 7.1146 4.1970 2.7049 1.5296 0.6376 0.0000 -0.4087 -0.6110 -0.6265 -0.4729 -0.1657 0.2813 0.8554 1.5457 2.3420 3.2354 4.2176 6.4198 8.8973 11.6074 8.4000 -28915.933935 28.8315 5.9480 1366.5253 1369.4085 1372.2916 1375.1748 1378.0579 1380.9411 1383.8243 1386.7074 1389.5906 1392.4737 1395.3569 326.3427 127.0921 53.1495 33.5657 20.3145 11.4281 5.6581 2.1761 0.9401 0.4116 0.0919 -0.0392 0.0000 0.1937 0.5275 0.9887 1.5661 2.2493 3.0293 3.8976 4.8469 5.8704 6.9620 8.1160 10.5916 13.2616 16.0965 8.8000 -28933.513320 24.9285 -52.6515 5199.8810 5202.3738 5204.8667 5207.3595 5209.8524 5212.3452 5214.8381 5217.3309 5219.8238 5222.3167 5224.8095 789.1726 292.1073 126.6919 83.9809 54.8046 34.5916 20.5631 10.9425 6.7767 4.5468 2.7001 1.1962 0.0000 -0.9195 -1.5895 -2.0342 -2.2749 -2.3306 -2.2183 -1.9532 -1.5488 -1.0175 -0.3701 0.3834 2.1736 4.2908 6.6837 9.2000 -28946.356809 40.2260 14.3400 417.8129 421.8355 425.8581 429.8807 433.9032 437.9258 441.9484 445.9710 449.9936 454.0162 458.0388 189.7627 85.5280 37.2230 23.3702 13.7722 7.2906 3.1425 0.7740 0.0352 -0.2167 -0.2965 -0.2196 0.0000 0.3500 0.8193 1.3977 2.0761 2.8463 3.7008 4.6328 5.6361 6.7050 7.8343 9.0195 11.5400 14.2360 17.0816 9.6000 -28967.870567 -8.8221 13.6009 308.9201 308.0379 307.1557 306.2735 305.3913 304.5090 303.6268 302.7446 301.8624 300.9802 300.0980 147.5124 72.6976 33.4322 21.4306 12.8616 6.9279 3.0470 0.7851 0.0650 -0.1862 -0.2721 -0.2059 0.0000 0.3346 0.7878 1.3503 2.0138 2.7706 3.6137 4.5365 5.5331 6.5981 7.7265 8.9136 11.4473 14.1686 17.0515 10.0000 -28985.525321 9.3677 33.5205 417.8407 418.7774 419.7142 420.6510 421.5877 422.5245 423.4613 424.3980 425.3348 426.2716 427.2083 141.9666 56.2491 20.4209 10.8548 4.6225 0.8011 -1.2293 -1.9004 -1.7834 -1.5223 -1.1303 -0.6194 0.0000 0.7184 1.5273 2.4191 3.3867 4.4240 5.5252 6.6851 7.8990 9.1626 10.4720 11.8235 14.6402 17.5893 20.6510 10.4000 -29008.736938 13.5550 5.5003 1261.6123 1262.9678 1264.3233 1265.6788 1267.0343 1268.3898 1269.7453 1271.1008 1272.4563 1273.8118 1275.1673 316.2890 125.6050 53.2152 33.8015 20.5768 11.6511 5.8178 2.2711 1.0010 0.4528 0.1163 -0.0286 0.0000 0.1864 0.5163 0.9771 1.5573 2.2469 3.0364 3.9176 4.8830 5.9257 7.0394 8.2185 10.7527 13.4919 16.4055 10.8000 -29025.695489 20.1893 5.3805 764.4977 766.5166 768.5355 770.5544 772.5734 774.5923 776.6112 778.6302 780.6491 782.6680 784.6869 245.4542 105.2672 46.3675 29.8200 18.3218 10.4422 5.2328 2.0395 0.8918 0.3967 0.0944 -0.0326 0.0000 0.1782 0.4895 0.9226 1.4672 2.1142 2.8551 3.6825 4.5894 5.5695 6.6171 7.7270 10.1147 12.6987 15.4504 11.2000 -29045.965232 8.8638 -25.0973 886.9471 887.8335 888.7199 889.6062 890.4926 891.3790 892.2654 893.1518 894.0382 894.9245 895.8109 351.7121 163.3023 77.5904 52.4957 34.5225 21.6870 12.6518 6.4860 3.8785 2.5235 1.4416 0.6080 0.0000 -0.4023 -0.6168 -0.6597 -0.5456 -0.2877 0.1023 0.6135 1.2361 1.9612 2.7806 3.6871 5.7346 8.0558 10.6108 11.6000 -29073.108183 14.3087 -11.0058 2680.4177 2681.8486 2683.2795 2684.7104 2686.1412 2687.5721 2689.0030 2690.4339 2691.8647 2693.2956 2694.7265 437.0454 163.8076 69.8267 45.2671 28.5505 17.1400 9.4643 4.4994 2.5233 1.5511 0.8223 0.3124 0.0000 -0.1338 -0.1059 0.0689 0.3771 0.8068 1.3474 1.9892 2.7235 3.5425 4.4391 5.4070 7.5334 9.8810 12.4160 12.0000 -29086.136017 37.2073 8.6686 5021.6401 5025.3608 5029.0816 5032.8023 5036.5231 5040.2438 5043.9645 5047.6853 5051.4060 5055.1267 5058.8475 358.2203 119.4771 47.6160 29.5936 17.6086 9.6801 4.6065 1.6134 0.5910 0.1772 -0.0473 -0.1010 0.0000 0.2412 0.6099 1.0947 1.6852 2.3724 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