[gmx-users] Fatal error: moleculetype DPC is redefined.
Mark.Abraham at anu.edu.au
Thu Nov 30 23:53:04 CET 2006
mario ciappy wrote:
> Hello everyone,
> when I try to minimise peptide-DPC system with grompp command, I find
> the error
> "Program grompp, VERSION 3.3.1
> Source code file: toppush.c, line: 891
Curiously enough, the error message:
> Fatal error:
> moleculetype DPC is redefined.
means that your .top file is defining the DPC molecule more than once.
> I produced the dpc.itp file with dundee server.
That's probably fine, but either that file is being #included more than
once, or you are #including two files that do that, or similar. Look
carefully for that. If you get desperate, use "cpp -I$GMXLIB file.top
file_after_cpp.top" (which is effectively what grompp is doing) and
search for DPC.
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