[gmx-users] Re: pdb2gmx error

shounakb baners4 at rpi.edu
Wed Jun 27 18:07:14 CEST 2012


Hi,
   C and O should be atoms 14 and 15 (i.e. the last two atoms)

Hope this works!
Shima Arasteh wrote
> 
>  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
> --
> gmx-users mailing list    gmx-users@
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Only plain text messages are allowed!
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at .
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 


--
View this message in context: http://gromacs.5086.n6.nabble.com/pdb2gmx-error-tp4998845p4998846.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.



More information about the gromacs.org_gmx-users mailing list