GROMACS version: 2022.6
GROMACS modification: Yes/No
Good Morning i’m PhD student and i’m new in the field of Molecular Dynamics. I want to obtain a auto-correlation function by compute the interaction energy between a neutral system and the same system in which i put a one molecule charged. Nowday i was perform a md simulation for the neutral system, now i want to take the last simulation, replace one neutral molecules in a given position with a molecule charged and compute again the energy without dynamics.
It is possible? If yes someone can explain me in detail how to make this?
Thank you a lot.
DM