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【求助】autodock最后dock时出错
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最近刚接触autodock，前面蛋白和小分子的处理，autogrid都很正常，但是在进行autodock时出错，前7轮运算正常，到第8轮时出错，显示的能量异常的大，试了很多遍都不行，大家给看下吧 BEGINNING LAMARCKIAN GENETIC ALGORITHM DOCKING Run: 8 / 10 Date: Wed Sep 30 10:41:44 2009 Output level is set to 1. Creating an initial population of 150 individuals. Assigning a random translation, a random orientation and 6 random torsions to each of the 150 individuals. Beginning Lamarckian Genetic Algorithm (LGA), with a maximum of 2500000 energy evaluations. eval.cc: ERROR! energy is infinite! ATOM 1 C INF 1 35.057 -65.604 4.359 +0.00 +0.00 +0.017 ATOM 2 C INF 1 35.950 -64.692 4.979 +0.00 +0.00 +0.039 ATOM 3 C INF 1 36.898 -65.040 5.927 +0.00 +0.00 +0.081 ATOM 4 C INF 1 36.911 -66.432 6.262 +0.00 +0.00 +0.027 ATOM 5 C INF 1 36.025 -67.337 5.648 +0.00 +0.00 +0.057 ATOM 6 C INF 1 35.068 -66.949 4.672 +0.00 +0.00 +0.002 ATOM 7 C INF 1 37.696 -67.215 7.167 +0.00 +0.00 +0.049 ATOM 8 C INF 1 37.293 -68.530 7.096 +0.00 +0.00 +0.071 ATOM 9 C INF 1 33.710 -70.102 3.055 +0.00 +0.00 +0.001 ATOM 10 C INF 1 34.147 -67.915 4.029 +0.00 +0.00 -0.024 ATOM 11 C INF 1 37.852 -69.651 7.845 +0.00 +0.00 +0.150 ATOM 12 C INF 1 34.582 -69.196 3.663 +0.00 +0.00 +0.012 ATOM 13 C INF 1 38.573 -71.778 8.844 +0.00 +0.00 +0.188 ATOM 14 C INF 1 32.820 -67.556 3.749 +0.00 +0.00 +0.012 ATOM 15 C INF 1 31.948 -68.455 3.131 +0.00 +0.00 +0.001 ATOM 16 C INF 1 32.390 -69.733 2.786 +0.00 +0.00 +0.000 ATOM 17 C INF 1 35.748 -69.458 5.905 +0.00 +0.00 +0.166 ATOM 18 C INF 1 36.264 -68.590 6.173 +0.00 +0.00 -0.352 ATOM 19 C INF 1 39.210 -70.720 9.277 +0.00 +0.00 -0.124 ATOM 20 C INF 1 38.807 -69.539 8.715 +0.00 +0.00 -0.138 ATOM 21 C INF 1 37.305 -71.368 7.612 +0.00 +0.00 -0.027 ATOM 22 C INF 1 37.687 -64.035 6.430 +0.00 +0.00 -0.350 ATOM 23 C INF 1 37.364 -62.698 6.178 +0.00 +0.00 +0.177 ATOM 24 C INF 1 36.955 -62.544 4.711 +0.00 +0.00 +0.056 ATOM 25 C INF 1 36.935 -63.902 3.995 +0.00 +0.00 +0.269 ATOM 26 C INF 1 36.513 -63.749 2.592 +0.00 +0.00 +0.078 ATOM 27 C INF 1 36.013 -64.597 2.274 +0.00 +0.00 +0.312 ATOM 28 C INF 1 35.827 -62.980 2.504 +0.00 +0.00 +0.312 ATOM 29 C INF 1 38.761 -73.097 9.208 +0.00 +0.00 -0.377 ATOM 30 C INF 1 39.024 -73.343 10.194 +0.00 +0.00 +0.158 ATOM 31 C INF 1 38.645 -73.862 8.500 +0.00 +0.00 +0.158 eval.cc: ERROR! energy is not a number! 。。。。。。。。（中间好多，和上下格式相同，我没复制过来） eval.cc: ERROR! energy is infinite! ATOM 1 C INF 1 35.190 -65.443 4.585 +0.00 +0.00 +0.017 ATOM 2 C INF 1 36.090 -64.586 5.272 +0.00 +0.00 +0.039 ATOM 3 C INF 1 36.995 -65.003 6.234 +0.00 +0.00 +0.081 ATOM 4 C INF 1 36.956 -66.408 6.508 +0.00 +0.00 +0.027 ATOM 5 C INF 1 36.064 -67.258 5.827 +0.00 +0.00 +0.057 ATOM 6 C INF 1 35.152 -66.800 4.839 +0.00 +0.00 +0.002 ATOM 7 C INF 1 37.688 -67.253 7.402 +0.00 +0.00 +0.049 ATOM 8 C INF 1 37.248 -68.551 7.261 +0.00 +0.00 +0.071 ATOM 9 C INF 1 33.754 -69.837 3.044 +0.00 +0.00 +0.001 ATOM 10 C INF 1 34.224 -67.708 4.126 +0.00 +0.00 -0.024 ATOM 11 C INF 1 37.749 -69.720 7.977 +0.00 +0.00 +0.150 ATOM 12 C INF 1 34.632 -68.986 3.719 +0.00 +0.00 +0.012 ATOM 13 C INF 1 38.374 -71.909 8.905 +0.00 +0.00 +0.188 ATOM 14 C INF 1 32.918 -67.297 3.821 +0.00 +0.00 +0.012 ATOM 15 C INF 1 32.041 -68.141 3.137 +0.00 +0.00 +0.001 ATOM 16 C INF 1 32.455 -69.416 2.751 +0.00 +0.00 +0.000 ATOM 17 C INF 1 35.716 -69.379 5.983 +0.00 +0.00 +0.166 ATOM 18 C INF 1 36.248 -68.539 6.304 +0.00 +0.00 -0.352 ATOM 19 C INF 1 39.028 -70.890 9.403 +0.00 +0.00 -0.124 ATOM 20 C INF 1 38.678 -69.675 8.881 +0.00 +0.00 -0.138 ATOM 21 C INF 1 37.160 -71.407 7.652 +0.00 +0.00 -0.027 ATOM 22 C INF 1 37.797 -64.046 6.804 +0.00 +0.00 -0.350 ATOM 23 C INF 1 37.697 -62.713 6.394 +0.00 +0.00 +0.177 ATOM 24 C INF 1 37.627 -62.657 4.867 +0.00 +0.00 +0.056 ATOM 25 C INF 1 37.217 -64.015 4.279 +0.00 +0.00 +0.269 ATOM 26 C INF 1 37.128 -63.948 2.811 +0.00 +0.00 +0.078 ATOM 27 C INF 1 36.399 -64.595 2.466 +0.00 +0.00 +0.312 ATOM 28 C INF 1 36.820 -63.006 2.511 +0.00 +0.00 +0.312 ATOM 29 C INF 1 38.511 -73.247 9.216 +0.00 +0.00 -0.377 ATOM 30 C INF 1 38.738 -73.543 10.198 +0.00 +0.00 +0.158 ATOM 31 C INF 1 38.393 -73.977 8.473 +0.00 +0.00 +0.158 eval.cc: ERROR! energy is not a number! ATOM 1 C NaN 1 35.190 -65.443 4.585 +0.00 +0.00 +0.017 ATOM 2 C NaN 1 36.090 -64.586 5.272 +0.00 +0.00 +0.039 ATOM 3 C NaN 1 36.995 -65.003 6.234 +0.00 +0.00 +0.081 ATOM 4 C NaN 1 36.956 -66.408 6.508 +0.00 +0.00 +0.027 ATOM 5 C NaN 1 36.064 -67.258 5.827 +0.00 +0.00 +0.057 ATOM 6 C NaN 1 35.152 -66.800 4.839 +0.00 +0.00 +0.002 ATOM 7 C NaN 1 37.688 -67.253 7.402 +0.00 +0.00 +0.049 ATOM 8 C NaN 1 37.248 -68.551 7.261 +0.00 +0.00 +0.071 ATOM 9 C NaN 1 33.754 -69.837 3.044 +0.00 +0.00 +0.001 ATOM 10 C NaN 1 34.224 -67.708 4.126 +0.00 +0.00 -0.024 ATOM 11 C NaN 1 37.749 -69.720 7.977 +0.00 +0.00 +0.150 ATOM 12 C NaN 1 34.632 -68.986 3.719 +0.00 +0.00 +0.012 ATOM 13 C NaN 1 38.374 -71.909 8.905 +0.00 +0.00 +0.188 ATOM 14 C NaN 1 32.918 -67.297 3.821 +0.00 +0.00 +0.012 ATOM 15 C NaN 1 32.041 -68.141 3.137 +0.00 +0.00 +0.001 ATOM 16 C NaN 1 32.455 -69.416 2.751 +0.00 +0.00 +0.000 ATOM 17 C NaN 1 35.716 -69.379 5.983 +0.00 +0.00 +0.166 ATOM 18 C NaN 1 36.248 -68.539 6.304 +0.00 +0.00 -0.352 ATOM 19 C NaN 1 39.028 -70.890 9.403 +0.00 +0.00 -0.124 ATOM 20 C NaN 1 38.678 -69.675 8.881 +0.00 +0.00 -0.138 ATOM 21 C NaN 1 37.160 -71.407 7.652 +0.00 +0.00 -0.027 ATOM 22 C NaN 1 37.797 -64.046 6.804 +0.00 +0.00 -0.350 ATOM 23 C NaN 1 37.697 -62.713 6.394 +0.00 +0.00 +0.177 ATOM 24 C NaN 1 37.627 -62.657 4.867 +0.00 +0.00 +0.056 ATOM 25 C NaN 1 37.217 -64.015 4.279 +0.00 +0.00 +0.269 ATOM 26 C NaN 1 37.128 -63.948 2.811 +0.00 +0.00 +0.078 ATOM 27 C NaN 1 36.399 -64.595 2.466 +0.00 +0.00 +0.312 ATOM 28 C NaN 1 36.820 -63.006 2.511 +0.00 +0.00 +0.312 ATOM 29 C NaN 1 38.511 -73.247 9.216 +0.00 +0.00 -0.377 ATOM 30 C NaN 1 38.738 -73.543 10.198 +0.00 +0.00 +0.158 ATOM 31 C NaN 1 38.393 -73.977 8.473 +0.00 +0.00 +0.158 Generation: 100 Oldest's energy: -53751230057623838770237174509935263744.000 Lowest energy: -57792657359825862402654449919871418368.000 Num.evals.: 100482 Timing: Real= 0.02s, CPU= 0.02s, System= 0.00s eval.cc: ERROR! energy is infinite! [ Last edited by lei0736 on 2009-11-24 at 22:05 ] |
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