GROMACS version:2021
GROMACS modification: Yes/No
I want to simulate CNT as QM / MM molecular simulation via Gromacs-Gaussian to see the interaction with ions (pi-cation). All ions are defined as molecular mechanics, and only CNT is defined as a quantum part. Is the definition of just CNT as a quantum part enough to see the pi-cation (sodium and magnesium) interaction?