How to include nmr restraints to the molecular dynamics model

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1

GROMACS version: 5.1.5
GROMACS modification: Yes/No
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I have been following this tutorial on Molecular Dynamics Group. The tutorial is about how to include NMR restraints in the MDS model. I used gromacs version 5. However, I got stucked at the point of adding the NMR restraints (“disre-bb.itp”) into the protein topology file.
I added a line #include “disre-bb.itp” in my protein.top but keep getting error. I checked through the line 17 of the disre.itp file and I couldn’t notice anything strange. Please how can i resolve this problem?

Fatal error:
[ file disre-bb.itp, line 17]
Atom index (199) in bonds out of bonds (1-198).

i have attached pictures of the error, disre-bb.itp, topol.top

a
a1280×1706 381 KB

Uploading: b.jpg…

c
c1706×1280 318 KB

b
b1280×1706 447 KB

2

Hi,
A possible source of error is that NMR restrains are applied between atoms that that do not belong to the same molecule. Is this the case?
The topology file in GROMACS are hierarchical. Every thing under the directive [ moleculetype] should involve the atoms in that directive. see File formats — GROMACS 2022.2 documentation
\Alessandra