- 0 0.00 38.815 87.491 126.306 4.304 383.220 400.000 14.005 0
- 1000 89.82 42.551 6.217 48.768 1.189 420.104 400.000 13.148 0
- 2000 184.90 34.330 17.757 52.087 1.309 338.941 400.000 12.075 0
- 3000 255.72 42.206 1.452 43.658 2.316 416.702 400.000 12.199 0
- 4000 334.70 43.135 6.659 49.793 1.054 425.869 400.000 12.347 0
- 5000 415.10 40.108 18.668 58.776 1.276 395.992 400.000 13.061 0
- 6000 499.06 39.751 10.709 50.460 1.546 392.466 400.000 14.068 0
- 7000 586.14 40.597 -4.020 36.577 0.002 400.815 400.000 14.663 0
- 8000 675.98 35.317 14.924 50.242 1.468 348.689 400.000 15.539 0
- 9000 766.29 42.488 -5.131 37.357 1.736 419.488 400.000 15.709 0
- 10000 847.02 40.429 -9.285 31.144 0.054 399.161 400.000 16.708 0
- 11000 934.77 42.354 -0.803 41.551 2.873 418.162 400.000 16.202 0
- 12000 1018.20 40.502 7.085 47.587 0.000 399.880 400.000 16.100 0
- 13000 1112.82 41.925 8.478 50.403 2.313 413.927 400.000 16.139 0
- 14000 1197.59 42.572 -2.836 39.737 1.291 420.320 400.000 15.892 0
- 15000 1281.98 40.071 4.259 44.331 1.383 395.626 400.000 16.630 0
- 16000 1363.69 40.520 1.681 42.201 0.028 400.056 400.000 16.285 0
- 17000 1440.40 42.775 6.831 49.606 2.445 422.318 400.000 16.466 0
- 18000 1524.49 40.508 2.215 42.723 0.000 399.936 400.000 17.076 0
- 19000 1613.61 40.853 -0.222 40.631 1.257 403.347 400.000 17.379 0
- 20000 1693.86 41.408 2.840 44.248 1.674 408.820 400.000 16.820 0
- 21000 1784.40 43.920 -0.544 43.376 2.564 433.628 400.000 16.642 0
- 22000 1866.61 40.554 -11.719 28.834 0.000 400.387 400.000 17.148 0
- 23000 1957.39 41.160 0.488 41.648 0.766 406.375 400.000 16.691 0
- 24000 2045.28 43.516 -6.873 36.643 1.311 429.637 400.000 17.344 0
- 25000 2132.61 36.696 2.315 39.011 2.026 362.298 400.000 16.591 0
- 26000 2222.84 43.756 2.629 46.385 1.471 432.001 400.000 16.404 0
- 27000 2308.13 40.587 5.373 45.961 1.060 400.721 400.000 16.817 0
- 28000 2386.61 42.187 3.342 45.529 1.653 416.514 400.000 16.599 0
- 29000 2465.49 47.626 -2.165 45.461 2.552 470.217 400.000 16.380 0
- 30000 2545.85 39.046 -4.531 34.515 1.847 385.499 400.000 16.475 0
- 31000 2626.13 38.980 14.456 53.436 1.767 384.855 400.000 16.205 0
- 32000 2712.24 39.709 6.629 46.337 0.817 392.044 400.000 16.189 0
- 33000 2790.16 42.784 -0.920 41.864 1.828 422.410 400.000 16.275 0
- 34000 2856.24 39.070 -0.692 38.378 2.890 385.744 400.000 16.298 0
- 35000 2935.38 40.695 2.868 43.563 0.004 401.780 400.000 16.199 0
- 36000 3026.35 43.787 2.103 45.891 0.881 432.313 400.000 15.947 0
- 37000 3115.59 38.783 14.946 53.729 1.137 382.908 400.000 15.370 0
- 38000 3197.86 41.654 6.282 47.936 1.610 411.249 400.000 16.138 0
- 39000 3280.93 43.342 0.150 43.492 1.827 427.918 400.000 16.102 0
- 40000 3361.67 40.349 -4.281 36.068 1.113 398.368 400.000 16.766 0
- 41000 3435.60 37.425 1.624 39.049 1.034 369.501 400.000 16.689 0
- 42000 3502.09 44.999 -0.918 44.082 2.005 444.280 400.000 16.399 0
- 43000 3588.71 40.500 2.241 42.741 0.001 399.857 400.000 16.352 0
- 44000 3676.00 40.827 3.046 43.873 1.709 403.088 400.000 16.632 0
- 45000 3760.57 41.616 -3.926 37.691 1.636 410.879 400.000 16.337 0
- 46000 3844.03 41.875 -1.097 40.778 1.841 413.429 400.000 15.230 0
- 47000 3930.72 45.609 13.503 59.112 0.993 450.297 400.000 14.009 0
- 48000 4021.89 37.918 7.716 45.633 0.659 374.362 400.000 14.896 0
- 49000 4103.02 40.012 12.040 52.052 1.735 395.039 400.000 14.615 0
- 50000 4199.74 39.552 9.140 48.691 1.236 390.496 400.000 15.394 0
+ # EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR
+ 0 0.00 38.815 87.491 126.306 4.304 383.220 400.000 14.005 0 -17.840 21.188 -8.123 -1.185 152.041 0.000 -2.194 -5.324 23.179 12.152 37.595 -3.193 14.248 0.000 0.000 0.000 0.000 0.000 -25.406 7.779
+ 1000 89.82 42.551 6.217 48.768 1.189 420.104 400.000 13.148 0 -26.649 12.367 -14.840 -19.340 37.622 12.161 1.092 -7.948 12.535 -15.731 2.884 7.145 1.880 0.399 0.000 0.000 0.000 12.959 -18.904 -11.023
+ 2000 184.90 34.330 17.757 52.087 1.309 338.941 400.000 12.075 0 -24.987 9.020 -6.238 -17.744 108.176 8.439 -0.330 -3.666 3.561 -19.123 7.135 4.243 5.842 -0.004 0.000 0.000 0.000 19.392 -13.477 -10.362
+ 3000 255.72 42.206 1.452 43.658 2.316 416.702 400.000 12.199 0 -24.606 8.192 -4.685 -18.434 51.253 11.047 1.559 -2.842 8.090 -7.982 4.423 4.871 4.286 0.000 0.000 0.000 0.000 12.952 -12.079 -13.975
+ 4000 334.70 43.135 6.659 49.793 1.054 425.869 400.000 12.347 0 -23.095 6.727 -3.245 -15.199 77.906 8.502 -2.047 -2.184 4.930 -4.790 14.748 4.734 4.724 0.000 0.000 0.000 0.000 9.056 -10.104 -13.890
+ 5000 415.10 40.108 18.668 58.776 1.276 395.992 400.000 13.061 0 -24.243 6.749 -3.962 -13.456 87.879 10.268 -1.481 -2.350 3.852 -0.175 10.016 4.899 5.543 0.000 0.000 0.000 0.000 12.695 -10.527 -8.739
+ 6000 499.06 39.751 10.709 50.460 1.546 392.466 400.000 14.068 0 -23.720 8.064 -4.708 -18.035 75.463 8.870 2.890 -3.029 11.476 -1.286 5.789 3.950 5.882 0.000 0.000 0.000 0.000 17.010 -12.097 -11.299
+ 7000 586.14 40.597 -4.020 36.577 0.002 400.815 400.000 14.663 0 -24.837 6.923 -4.101 -17.378 51.905 9.470 1.779 -2.345 7.781 -0.373 3.133 5.230 5.136 0.000 0.000 0.000 0.000 11.255 -10.812 -14.571
+ 8000 675.98 35.317 14.924 50.242 1.468 348.689 400.000 15.539 0 -23.382 6.937 -3.918 -17.917 53.195 9.646 1.869 -2.325 5.896 6.575 1.809 4.898 4.998 0.000 0.000 0.000 0.000 28.005 -10.701 -11.145
+ 9000 766.29 42.488 -5.131 37.357 1.736 419.488 400.000 15.709 0 -23.437 5.762 -2.952 -17.581 44.551 9.629 2.690 -1.851 2.354 6.191 1.409 5.269 3.932 0.000 0.000 0.000 0.000 14.321 -8.977 -15.876
+ 10000 847.02 40.429 -9.285 31.144 0.054 399.161 400.000 16.708 0 -24.389 5.686 -2.456 -18.273 58.997 9.665 2.029 -1.602 0.901 2.019 4.182 5.218 3.900 0.000 0.000 0.000 0.000 9.611 -8.405 -17.220
+ 11000 934.77 42.354 -0.803 41.551 2.873 418.162 400.000 16.202 0 -22.273 5.974 -3.098 -18.680 80.615 11.623 3.179 -1.960 1.133 5.448 -1.410 6.020 3.242 0.000 0.000 0.000 0.000 12.834 -9.346 -19.022
+ 12000 1018.20 40.502 7.085 47.587 0.000 399.880 400.000 16.100 0 -23.402 6.458 -3.239 -14.787 51.965 9.488 3.947 -2.111 2.354 5.608 2.538 5.710 4.005 0.000 0.000 0.000 0.000 13.574 -9.948 -13.541
+ 13000 1112.82 41.925 8.478 50.403 2.313 413.927 400.000 16.139 0 -23.284 7.076 -3.498 -18.979 86.075 11.024 2.665 -2.236 1.703 3.944 1.172 5.290 4.292 0.000 0.000 0.000 0.000 19.659 -10.479 -17.744
+ 14000 1197.59 42.572 -2.836 39.737 1.291 420.320 400.000 15.892 0 -26.024 6.516 -3.557 -17.711 45.597 10.772 0.383 -2.144 3.284 -5.983 6.506 5.350 4.711 0.000 0.000 0.000 0.000 13.699 -9.920 -15.600
+ 15000 1281.98 40.071 4.259 44.331 1.383 395.626 400.000 16.630 0 -24.675 6.241 -2.996 -15.336 64.930 8.643 1.729 -1.840 3.882 -1.654 5.148 4.337 4.633 0.000 0.000 0.000 0.000 13.367 -9.375 -11.285
+ 16000 1363.69 40.520 1.681 42.201 0.028 400.056 400.000 16.285 0 -24.362 6.242 -3.288 -16.254 42.755 11.412 3.136 -2.011 -0.825 0.482 0.665 5.447 3.938 0.000 0.000 0.000 0.000 15.987 -9.477 -16.416
+ 17000 1440.40 42.775 6.831 49.606 2.445 422.318 400.000 16.466 0 -23.246 5.705 -2.906 -18.015 93.183 10.036 0.986 -1.809 1.468 2.141 2.533 5.421 3.933 0.000 0.000 0.000 0.000 19.462 -8.878 -16.708
+ 18000 1524.49 40.508 2.215 42.723 0.000 399.936 400.000 17.076 0 -22.579 5.544 -2.398 -17.100 87.850 9.443 3.084 -1.542 2.415 -0.713 2.337 4.660 4.036 0.000 0.000 0.000 0.000 17.188 -8.082 -21.184
+ 19000 1613.61 40.853 -0.222 40.631 1.257 403.347 400.000 17.379 0 -23.953 5.194 -2.135 -16.146 69.866 10.426 1.748 -1.411 0.701 1.134 2.043 5.066 3.326 0.000 0.000 0.000 0.000 16.587 -7.637 -19.895
+ 20000 1693.86 41.408 2.840 44.248 1.674 408.820 400.000 16.820 0 -24.273 5.657 -2.759 -17.895 76.035 10.736 2.982 -1.779 0.433 1.835 -0.060 5.722 3.408 0.000 0.000 0.000 0.000 16.867 -8.753 -15.794
+ 21000 1784.40 43.920 -0.544 43.376 2.564 433.628 400.000 16.642 0 -22.233 5.974 -3.144 -17.873 77.951 10.262 2.334 -1.791 1.690 1.639 3.467 6.012 3.750 0.000 0.000 0.000 0.000 8.904 -9.180 -16.379
+ 22000 1866.61 40.554 -11.719 28.834 0.000 400.387 400.000 17.148 0 -24.822 5.102 -2.257 -17.917 57.852 9.926 2.526 -1.472 -0.057 1.412 0.787 5.318 3.630 0.000 0.000 0.000 0.000 10.710 -7.568 -18.068
+ 23000 1957.39 41.160 0.488 41.648 0.766 406.375 400.000 16.691 0 -23.063 6.482 -3.395 -17.676 43.490 11.921 2.857 -1.939 1.752 4.120 0.191 6.146 3.655 0.000 0.000 0.000 0.000 16.615 -9.846 -19.545
+ 24000 2045.28 43.516 -6.873 36.643 1.311 429.637 400.000 17.344 0 -24.225 5.504 -2.092 -18.040 57.145 10.785 0.581 -1.391 0.755 2.357 6.555 4.984 4.063 0.000 0.000 0.000 0.000 11.908 -7.891 -19.369
+ 25000 2132.61 36.696 2.315 39.011 2.026 362.298 400.000 16.591 0 -22.537 5.441 -2.459 -17.722 62.820 11.322 3.378 -1.617 1.186 1.896 0.883 5.316 3.589 0.000 0.000 0.000 0.000 15.561 -8.291 -15.941
+ 26000 2222.84 43.756 2.629 46.385 1.471 432.001 400.000 16.404 0 -23.304 5.123 -2.504 -16.371 94.865 9.911 2.250 -1.515 -0.292 1.366 2.178 5.512 3.354 0.000 0.000 0.000 0.000 13.264 -7.877 -18.052
+ 27000 2308.13 40.587 5.373 45.961 1.060 400.721 400.000 16.817 0 -23.967 5.460 -2.090 -16.746 81.733 8.075 0.010 -1.382 0.837 0.312 9.125 4.541 4.564 0.000 0.000 0.000 0.000 14.348 -7.782 -11.067
+ 28000 2386.61 42.187 3.342 45.529 1.653 416.514 400.000 16.599 0 -24.067 6.066 -2.502 -17.723 77.082 7.635 -0.565 -1.642 2.756 2.472 10.552 4.438 4.869 0.000 0.000 0.000 0.000 13.879 -9.002 -10.682
+ 29000 2465.49 47.626 -2.165 45.461 2.552 470.217 400.000 16.380 0 -22.581 5.500 -2.656 -17.920 70.392 10.045 3.763 -1.653 0.556 1.918 0.592 5.604 3.318 0.000 0.000 0.000 0.000 13.068 -8.337 -17.751
+ 30000 2545.85 39.046 -4.531 34.515 1.847 385.499 400.000 16.475 0 -23.573 5.802 -2.704 -18.071 47.068 11.199 3.071 -1.696 0.699 2.007 1.441 5.634 3.674 0.000 0.000 0.000 0.000 14.674 -8.668 -19.566
+ 31000 2626.13 38.980 14.456 53.436 1.767 384.855 400.000 16.205 0 -23.178 6.806 -3.311 -16.481 101.526 10.904 1.455 -2.046 4.128 5.518 2.473 5.018 4.720 0.000 0.000 0.000 0.000 19.067 -10.059 -17.418
+ 32000 2712.24 39.709 6.629 46.337 0.817 392.044 400.000 16.189 0 -24.148 6.512 -3.626 -18.324 79.719 9.670 3.940 -2.052 5.658 -2.033 1.507 5.326 4.507 0.000 0.000 0.000 0.000 18.984 -9.739 -16.162
+ 33000 2790.16 42.784 -0.920 41.864 1.828 422.410 400.000 16.275 0 -24.479 6.416 -3.277 -19.740 69.368 9.151 3.296 -1.986 5.784 -9.090 -0.419 5.083 4.358 0.000 0.000 0.000 0.000 16.735 -9.670 -12.147
+ 34000 2856.24 39.070 -0.692 38.378 2.890 385.744 400.000 16.298 0 -23.233 6.264 -3.037 -19.123 47.474 10.116 1.760 -1.865 4.561 -5.902 3.699 5.201 4.594 0.000 0.000 0.000 0.000 17.948 -9.317 -15.706
+ 35000 2935.38 40.695 2.868 43.563 0.004 401.780 400.000 16.199 0 -24.321 6.376 -3.394 -19.637 43.598 10.653 1.360 -2.026 3.710 5.604 1.505 5.392 4.220 0.000 0.000 0.000 0.000 24.309 -9.756 -14.634
+ 36000 3026.35 43.787 2.103 45.891 0.881 432.313 400.000 15.947 0 -23.988 7.171 -3.800 -16.923 60.981 11.030 1.271 -2.291 2.218 -2.480 2.507 5.018 4.310 0.000 0.000 0.000 0.000 12.933 -10.636 -15.150
+ 37000 3115.59 38.783 14.946 53.729 1.137 382.908 400.000 15.370 0 -25.711 7.933 -7.578 -19.566 105.723 10.846 4.184 -4.006 -2.448 -6.742 -0.380 6.461 4.325 -1.435 0.000 0.000 0.000 20.376 -12.038 -13.217
+ 38000 3197.86 41.654 6.282 47.936 1.610 411.249 400.000 16.138 0 -23.683 5.796 -2.517 -15.544 58.288 7.946 0.530 -1.563 1.667 3.995 7.228 5.304 4.409 0.000 0.000 0.000 0.000 15.582 -8.411 -10.886
+ 39000 3280.93 43.342 0.150 43.492 1.827 427.918 400.000 16.102 0 -24.599 6.205 -3.456 -16.790 67.785 11.353 5.019 -2.145 -0.043 4.677 -1.628 6.059 3.271 0.000 0.000 0.000 0.000 12.779 -9.881 -18.956
+ 40000 3361.67 40.349 -4.281 36.068 1.113 398.368 400.000 16.766 0 -23.898 6.256 -2.665 -17.958 31.530 10.419 2.313 -1.669 1.742 1.973 4.703 5.308 4.022 0.000 0.000 0.000 0.000 13.185 -9.046 -15.448
+ 41000 3435.60 37.425 1.624 39.049 1.034 369.501 400.000 16.689 0 -21.753 5.780 -2.453 -18.654 68.222 9.380 1.863 -1.596 2.094 0.502 5.485 5.055 4.049 0.000 0.000 0.000 0.000 15.673 -8.651 -15.920
+ 42000 3502.09 44.999 -0.918 44.082 2.005 444.280 400.000 16.399 0 -22.847 6.055 -2.914 -18.125 75.677 10.063 2.885 -1.818 1.231 1.787 1.366 5.599 3.553 0.000 0.000 0.000 0.000 13.038 -9.136 -17.725
+ 43000 3588.71 40.500 2.241 42.741 0.001 399.857 400.000 16.352 0 -22.467 6.194 -2.829 -16.737 77.173 8.983 3.769 -1.863 1.797 3.535 2.315 5.396 3.823 0.000 0.000 0.000 0.000 8.893 -9.372 -12.733
+ 44000 3676.00 40.827 3.046 43.873 1.709 403.088 400.000 16.632 0 -24.048 5.726 -2.653 -16.053 78.067 10.435 2.969 -1.729 1.028 2.940 2.762 5.409 3.490 0.000 0.000 0.000 0.000 12.614 -8.710 -17.130
+ 45000 3760.57 41.616 -3.926 37.691 1.636 410.879 400.000 16.337 0 -24.281 5.339 -2.311 -15.647 52.475 9.327 1.537 -1.452 0.606 1.902 6.136 5.060 3.583 0.000 0.000 0.000 0.000 8.905 -7.854 -13.916
+ 46000 3844.03 41.875 -1.097 40.778 1.841 413.429 400.000 15.230 0 -24.168 6.944 -3.795 -17.045 69.387 10.429 2.301 -2.268 0.817 8.131 0.661 6.026 3.554 0.000 0.000 0.000 0.000 8.916 -10.413 -15.006
+ 47000 3930.72 45.609 13.503 59.112 0.993 450.297 400.000 14.009 0 -23.766 6.376 -4.085 -13.035 70.050 13.260 0.882 -2.372 3.041 2.653 0.826 5.961 4.353 0.000 0.000 0.000 0.000 15.309 -10.367 -17.377
+ 48000 4021.89 37.918 7.716 45.633 0.659 374.362 400.000 14.896 0 -21.955 5.895 -2.910 -16.498 56.562 10.428 0.475 -1.868 2.359 3.285 7.015 5.512 4.019 0.000 0.000 0.000 0.000 18.486 -9.004 -17.140
+ 49000 4103.02 40.012 12.040 52.052 1.735 395.039 400.000 14.615 0 -23.165 8.076 -4.135 -16.036 79.777 7.660 0.333 -2.539 4.691 8.460 9.756 4.984 4.586 0.000 0.000 0.000 0.000 13.504 -11.823 -12.085
+ 50000 4199.74 39.552 9.140 48.691 1.236 390.496 400.000 15.394 0 -24.965 6.638 -3.857 -16.810 57.149 8.478 3.205 -2.345 5.607 -1.202 5.525 4.439 4.619 0.000 0.000 0.000 0.000 21.110 -10.098 -12.034
projects / unres.git / blobdiff