Hello everyone. I am very new to GROMACS and molecular dynamics in general and I want to simulate an acid at the water-vapor (or vacuum) interface. I am curious about how exactly can be set up this system.
What I did,
- Created a simulation box containing an air-water interface.
- Minimized the energy of the system and equilibrated it.
now i want to place an acid molecule on the interface.
Can anyone please suggest me know how should I proceed?