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ttklwp

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 111.3
散金: 1002
红花: 3
帖子: 296
在线: 168.1小时
虫号: 421159
注册: 2007-07-14
性别: GG
专业: 合成药物化学

[交流] 【求助】autodock最后dock时出错

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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ttklwp

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