Simulations for big systems

[deleep225]

I would like to do a simulation on a protein in ionic liquid solvent. My protein has 2000 atoms and to fully solvate the protein i need at least 500 ionic liquid ion pairs. the total number of atoms would be more than 5000 atoms. How can I develop a nequip force field for that big systems. abinitio md on these systems would take so much time.

Authors mentioned they tested protein folding with nequip forcefield. What procedure did you follow to do the simulations on such big systems.

It would be very helpful for molecular dynamics community, if there is a method you follow that can be implemented.

Thank you.