[gmx-users] pdb2gmx error

Shima Arasteh shima_arasteh2001 at yahoo.com
Wed Jun 27 17:58:03 CEST 2012



 Hi all,

I got this error :
Atom CA is used in an interaction of type improper in the topology database, but an atom of that name was not found in residue number 2.
I checked the pdb file and rtp file. 
.rtp file:
[ SER ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.150     2
    OG    OA  -0.548     2
    HG    HO   0.398     2
     C     C   0.380     3
     O     O  -0.380     3

.pdb file:

 ATOM     10  N   SER     2      -3.181   3.235   3.442 
ATOM     11  CA  SER     2      -3.363   4.671   3.524 
ATOM     12  C   SER     2      -4.135   5.054   4.778 
ATOM     13  O   SER     2      -5.272   4.628   4.966 
ATOM     14  CB  SER     2      -4.138   5.196   2.320 
ATOM     15  OG  SER     2      -4.296   6.612   2.437

I guess they are in agreement, so what's the problem?




Sincerely,
Shima



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