"Invalid vsites3 type 0" error in gromacs

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.