[gmx-users] Fatal error: moleculetype DPC is redefined.

[mario ciappy]

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

Fatal error:
moleculetype DPC is redefined.

I produced the dpc.itp file with dundee server.

Can you help me?

Thanks in advance. Mario




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[Mark Abraham]

Post by mario ciappy
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
moleculetype DPC is redefined.

means that your .top file is defining the DPC molecule more than once.

Post by mario ciappy
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.

Mark