[gmx-users] Fatal error: Residue 'IAE' not found in residue topology database

[David van der Spoel]

On Sat, 2005-03-19 at 12:22 +0200, Vlad Scepanovsky wrote:
>    During the conversion of the PDB file i came to such a problem:
> just before the end  of conversion the program pdb2gmx.exe told that my
> PDB file compound is not included into Gromacs residue topology database.
> Directly as it says:
> " Fatal error: Residue '....' not found in residue topology database "
>   Woud you be so glad to tell me how can I resolve this problem?
It would be helpful to know which residue type.

If it's not an amino acid you may have to extend the database files, see
chap. 5 in the manual.
> 
>                                                Thank you for advice
>                                                          Senserely yours Vladimir Schepanovsky.      
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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