[gmx-users] Atomtype:CB

[Haberl Florian]

Hi
>
> I applied the PRODRG server to get the ligand files (drg.itp, DRGFIN.gro)
> for gramacs input. In drg.itp file, there are several carbon atoms were
> recognized correctly as atomtype CB. (I'm running gromacs on linux
> cluster.)
>
> After edit the recepter-protein.gro and .top as suggested by the tutorial,
> I
> started to run "grompp" to generate a .trp file. However, the grompp was
> killed with fatal error of " Atomtype CB could not found".
>
> I know from the tutorial, the "CB" is "legal" atom type among the 47 list.
>
> So, I  am just wondering whether you have any experience or suggestions to
> help me out.

Have you taken always the same forcefield, seems you mixed them up.
Readme from prodrg output gives you correct information about ff - file


Greetings,

Florian

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 Florian Haberl              Universitaet Erlangen/Nuernberg
 Computer-Chemie-Centrum     Naegelsbachstr. 25, D-91052 Erlangen

 Mailto: florian.haberl AT chemie.uni-erlangen.de

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