GROMACS version: 2016-4
I have a simulation box containing a layer of molecules in water. I want to use an external harmonic potential to the molecules to keep them still as a layer in water during NPT equilibration and MD production runs. Is it possible to do this using GROMACS mdp parameters or do I need to use coding?
Thank you in advance for any helps.
Please let me know if I should provide extra information about my simulation box.