GROMACS version: 2021.1
GROMACS modification: Yes (Included Charmm36-jul2022.ff directory)
Hi everyone!
I need to simulate a surface interface where ice slab (made of TIP4P/Ice model) is on one side (on -z axis) and my protein of interest is on the +z axis. the system is solvated with TIP4P/Ice solvent molecules. I have completed Energy Minimisation of the whole system. For NVT equilibration, I need to restraint the Protein, the Ice slab and the solvent molecules under the Ice slab such that the ice does not grow through -z face to the +z face through pbc condition. I have tried various method to index the solvent molecules under the ice slab. The Ice slab ends at 2.44nm in the z axis. How can i restraint the solvent molecules effectively for NVT equilibration?