Error in grompp step

User discussions
1

GROMACS version: 2022
GROMACS modification: No

Dear All,
I am doing MD simulation of peptides and a ligand. I used ligand reader and modeler in Charmm GUI
to generate topology files for the new ligand. When I add it with other peptides and try to run grompp (Gromacs command) the following error was generated. Can anyone suggest to me solve it ?

Screenshot from 2022-09-17 03-31-45
Screenshot from 2022-09-17 03-31-45864×447 49.2 KB

The charmm36.itp file looks like this.

Screenshot from 2022-09-17 10-39-04
Screenshot from 2022-09-17 10-39-04957×153 10.1 KB

Thank you !

2

Hi,
It may be that that force field files/parameters are included in the wrong order in the topology file. Topologies are hierarchical in GROMACS. Here you find more information about
https://manual.gromacs.org/current/reference-manual/topologies/topology-file-formats.html
\Alessandra