[gmx-users] grompp error! why?

[qing yang]

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”

   #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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