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.
Mark
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