[gmx-users] grompp error! why?

[Terry]

2009/11/18 qing yang <yangqingloveherfamily at gmail.com>

> Dear gmx-users,
>
> I am try to simulate the protein-drug, and have used drg.itp from prodrg
> server2,5(beta). I have also got pro.top from pdb2gmx programs. But when I
> issue a grompp command for minimization,grompp gives a fatal error.
>
> The error is:
>
>   Error 0 [file "unk.itp",line 4]
>
> Not enough parameters
>
> …..
>
> Fatal error:
>
> Bonded/nonbonded atom type '1' not found!
>
> My pro.top file:
>
>    #include “ffg43a1.itp”
>
>
Did you input this line with keyboard?
Try  #include "ffG43a1.itp"

Terry

   #include “unk.itp”
>
>    [molecules]
>
>    Protein        1
>
>    UNK         1
>
>    SOL          109324
>
> My drg.itp file:
>
>   [ atoms ]
> ;   nr      type  resnr resid  atom  cgnr   charge     mass
>      1       CR1     1  UNK     CBF     1    0.003  12.0110
>      2        HC     1  UNK     HBF     1    0.035   1.0080
>    ...............
> [ bonds ]
> ; ai  aj  fu    c0, c1, ...
>    1   2   2    0.109  12300000.0    0.109  12300000.0 ;   CBF  HBF
>    1   3   2    0.139  10800000.0    0.139  10800000.0 ;   CBF  CBG
>     .............
> [ pairs ]
> ; ai  aj  fu    c0, c1, ...
>    1   6   1                                           ;   CBF  NBK
>    1   9   1                                           ;   CBF  CBI
>    .................
> [ angles ]
> ; ai  aj  ak  fu    c0, c1, ...
>    2   1   3   2    120.0       505.0    120.0       505.0 ;
>  HBF  CBF  CBG
>    2   1  13   2    120.0       505.0    120.0       505.0 ;
>  HBF  CBF  CBE
>    ................
> [ dihedrals ]
> ; ai  aj  ak  al  fu    c0, c1, m, ...
>   1  13 3   2   2      0.0  167.4        0.0  167.4   ; imp
>  CBF  CBE  CBG  HBF
>   3 1   5   4   2      0.0  167.4        0.0  167.4   ; imp
>  CBG  CBF  CBH  HBG
> Maybe someone knows what the problem might be?How can I deal with this
> problem?
> Thanks for your help!
>
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