Hello!
I have an mdp file that was created by a colleague on material studio with the exact molecule I need in my system. I converted that into .gro file, then tried to create a topology file using gmx x2top … but I get error of “Could only find forcefield type for x atoms …” How should I proceed? Is there something that should change in my mdp file or else?
Thank you!
Sara
You need .n2t entries that cover the chemical connectivity of your molecule. This is not an issue with .mdp files because you aren’t going to be able to even get to running grompp without a topology.