"Invalid vsites3 type 0" error in gromacs

GROMACS version: 2020.1
GROMACS modification: Yes/No

Getting “Invalid vsites3 type 0” error in Gromacs after command “gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr”

Please suggest solution for this.


Hi Ashish,

this is a bit hard to see just from the post - something is broken when trying to generate virtual sites for your system.

This might be a mix-up of files or some odd virtual site definitions you are trying to apply? Maybe some renaming in the topology or your input file?

It’s helpful if you post a bit more information on how you set up the system up to this stage.