GROMACS version:2023
GROMACS modification: No
Hope you are doing well. I have generated the topology of graphene oxide but after solvation I am getting the error " Invalid dihedral type 180 ". I am unable to locate this function type format error. I request you to please go through the commands and files I have attached below and help me resolve this issue.
Commands
Structure 17x17 GO built in Polypargen and submitted for OPLSAA topology parameters.
gmx editconf -f go.gro -o GO.gro (convert to correct the gro file for visualisation in vmd)
gmx editconf -f go.gro -o GO.pdb
rtp and itp obtained from TppMKTOP
included in oplsaaerg.ff
ffoplsaa.itp edited and itp files included
gmx pdb2gmx -f GO.gro -o Tpp.gro
Topology was successfully generated
gmx editconf -f Tpp.gro -d 1.0 -bt cubic -o box.gro
gmx solvate -cp box.gro -o solv.gro -p topol.top
gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
Errors “no default bond, angle, dihedral types”
parameters taken from lack.itp and copied in Tpp.itp
gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
Error “Invalid dihedral type 180”