How to fix the error '[ atomtypes ]' Invalid order for directive atomtypes

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Hi,
I used a CHARMM-GUI ligand modeler and multicomponent assembler to generate a system consisting of one 4- charged EDTA ion, four Ca2+ ions, four Cl- ions, and solvated by water molecules. Since I couldn’t get the final file from the multicomponent assembler formatted in GROMACS, I combined all forcefields (4- charged EDTA ion, Ca2+ ions, Cl- ions, and tip3p) and put them together in a .itp file named “charmm36.itp”.

However, I still get an error of ‘[ atomtypes ]’ Invalid order for directive atomtypes.

I attached the topol.top file as a reference.

topol.top (776 Bytes)

Thanks in advance.

2

If you search for the same error or look in the related threads below, you will find more help. The issue is that there may not be any [ atomtypes ] after the first [ moleculetype ] entry in the topology. From your topol.top it is not possible to see if there are any [ atomtypes ] sections in the included itp files (except charmm36.itp), but I suppose that there are.

But I admit it looks a bit strange, because even in the IEDTA.itp file it would be fine with an [ atomtypes ] section and for tip3p and the ions it should not be needed.