ADL: autodock eorro

Pradeep Kumar Prabhakar pkprabhakar at iitb.ac.in
Sun Apr 19 01:09:07 PDT 2009


Hi

Check grid size if you are using autodock in windows.

Bye

> Hi Sirs,
> when I run the autodock program, the program is stopped by an ERROR
> (printed below). I don't know what's wrong with my run.
> Sincerely
> Wen.
>
>  BEGINNING LAMARCKIAN GENETIC ALGORITHM DOCKING
> Run: 3 / 10
> Date: Sun Apr 19 11:07:07 2009
> assertion "finite(avg)" failed: file "gs.cc", line 855
> Output level is set to 1.
>
> Creating an initial population of 150 individuals.
> Assigning a random translation, a random orientation and 2 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     116.541  89.977 -61.995 +0.00 +0.00
> -0.205
> ATOM      2  C   INF     1     111.206  90.563 -60.474 +0.00 +0.00
> -0.271
> ATOM      3  C   INF     1     111.301  91.718 -62.489 +0.00 +0.00
> -0.320
> ATOM      4  C   INF     1     114.132  90.913 -61.764 +0.00 +0.00
> -0.273
> ATOM      5  C   INF     1     113.247  91.727 -60.950 +0.00 +0.00
> +0.205
> ATOM      6  C   INF     1     111.835  91.261 -61.274 +0.00 +0.00
> +0.249
> ATOM      7  C   INF     1     112.049  92.447 -63.476 +0.00 +0.00
> +0.049
> ATOM      8  C   INF     1     113.425  92.244 -63.703 +0.00 +0.00
> +0.020
> ATOM      9  C   INF     1     114.195  91.160 -63.028 +0.00 +0.00
> +0.077
> ATOM     10  C   INF     1     115.087  90.290 -63.847 +0.00 +0.00
> +0.032
> ATOM     11  C   INF     1     109.875  91.501 -62.734 +0.00 +0.00
> +0.159
> ATOM     12  C   INF     1     111.391  93.403 -64.275 +0.00 +0.00
> +0.030
> ATOM     13  C   INF     1     114.117  93.030 -64.643 +0.00 +0.00
> +0.016
> ATOM     14  C   INF     1     112.081  94.166 -65.220 +0.00 +0.00
> +0.002
> ATOM     15  C   INF     1     113.446  93.989 -65.395 +0.00 +0.00
> +0.001
> ATOM     16  C   INF     1     116.228  89.737 -63.276 +0.00 +0.00
> +0.129
> ATOM     17  C   INF     1     114.764  90.038 -65.175 +0.00 +0.00
> +0.017
> ATOM     18  C   INF     1     117.058  88.922 -64.045 +0.00 +0.00
> +0.043
> ATOM     19  C   INF     1     115.596  89.223 -65.944 +0.00 +0.00
> +0.001
> ATOM     20  C   INF     1     116.743  88.666 -65.379 +0.00 +0.00
> +0.003
> ATOM     21  C   INF     1     113.606  91.477 -59.487 +0.00 +0.00
> +0.078
> ATOM     22  C   INF     1     114.505  92.539 -58.933 +0.00 +0.00
> -0.028
> ATOM     23  C   INF     1     114.281  93.931 -59.000 +0.00 +0.00
> -0.002
> ATOM     24  C   INF     1     115.364  94.536 -58.361 +0.00 +0.00
> +0.042
> ATOM     25  C   INF     1     113.267  94.748 -59.539 +0.00 +0.00
> +0.014
> ATOM     26  C   INF     1     116.197  93.528 -57.933 +0.00 +0.00
> -0.365
> ATOM     27  C   INF     1     115.486  95.924 -58.233 +0.00 +0.00
> +0.030
> ATOM     28  C   INF     1     115.679  92.308 -58.278 +0.00 +0.00
> +0.096
> ATOM     29  C   INF     1     117.066  93.668 -57.435 +0.00 +0.00
> +0.165
> ATOM     30  C   INF     1     114.469  96.715 -58.775 +0.00 +0.00
> +0.002
> ATOM     31  C   INF     1     113.376  96.138 -59.418 +0.00 +0.00
> +0.001
> eval.cc:  ERROR!  energy is not a number!
> ATOM      1  C   NaN     1     116.541  89.977 -61.995 +0.00 +0.00
> -0.205
> ATOM      2  C   NaN     1     111.206  90.563 -60.474 +0.00 +0.00
> -0.271
> ATOM      3  C   NaN     1     111.301  91.718 -62.489 +0.00 +0.00
> -0.320
> ATOM      4  C   NaN     1     114.132  90.913 -61.764 +0.00 +0.00
> -0.273
> ATOM      5  C   NaN     1     113.247  91.727 -60.950 +0.00 +0.00
> +0.205
> ATOM      6  C   NaN     1     111.835  91.261 -61.274 +0.00 +0.00
> +0.249
> ATOM      7  C   NaN     1     112.049  92.447 -63.476 +0.00 +0.00
> +0.049
> ATOM      8  C   NaN     1     113.425  92.244 -63.703 +0.00 +0.00
> +0.020
> ATOM      9  C   NaN     1     114.195  91.160 -63.028 +0.00 +0.00
> +0.077
> ATOM     10  C   NaN     1     115.087  90.290 -63.847 +0.00 +0.00
> +0.032
> ATOM     11  C   NaN     1     109.875  91.501 -62.734 +0.00 +0.00
> +0.159
> ATOM     12  C   NaN     1     111.391  93.403 -64.275 +0.00 +0.00
> +0.030
> ATOM     13  C   NaN     1     114.117  93.030 -64.643 +0.00 +0.00
> +0.016
> ATOM     14  C   NaN     1     112.081  94.166 -65.220 +0.00 +0.00
> +0.002
> ATOM     15  C   NaN     1     113.446  93.989 -65.395 +0.00 +0.00
> +0.001
> ATOM     16  C   NaN     1     116.228  89.737 -63.276 +0.00 +0.00
> +0.129
> ATOM     17  C   NaN     1     114.764  90.038 -65.175 +0.00 +0.00
> +0.017
> ATOM     18  C   NaN     1     117.058  88.922 -64.045 +0.00 +0.00
> +0.043
> ATOM     19  C   NaN     1     115.596  89.223 -65.944 +0.00 +0.00
> +0.001
> ATOM     20  C   NaN     1     116.743  88.666 -65.379 +0.00 +0.00
> +0.003
> ATOM     21  C   NaN     1     113.606  91.477 -59.487 +0.00 +0.00
> +0.078
> ATOM     22  C   NaN     1     114.505  92.539 -58.933 +0.00 +0.00
> -0.028
> ATOM     23  C   NaN     1     114.281  93.931 -59.000 +0.00 +0.00
> -0.002
> ATOM     24  C   NaN     1     115.364  94.536 -58.361 +0.00 +0.00
> +0.042
> ATOM     25  C   NaN     1     113.267  94.748 -59.539 +0.00 +0.00
> +0.014
> ATOM     26  C   NaN     1     116.197  93.528 -57.933 +0.00 +0.00
> -0.365
> ATOM     27  C   NaN     1     115.486  95.924 -58.233 +0.00 +0.00
> +0.030
> ATOM     28  C   NaN     1     115.679  92.308 -58.278 +0.00 +0.00
> +0.096
> ATOM     29  C   NaN     1     117.066  93.668 -57.435 +0.00 +0.00
> +0.165
> ATOM     30  C   NaN     1     114.469  96.715 -58.775 +0.00 +0.00
> +0.002
> ATOM     31  C   NaN     1     113.376  96.138 -59.418 +0.00 +0.00
> +0.001
>
> ________________________________________________
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>


P.K.Prabhakar
Research Scholar
IIT Bombay



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