GROMACS version: 2021.4 GROMACS modification: /No Hi all, I’m trying to simulate a myeloperoxidase protein monomer in water at ambient conditions, but I’m continuing to run into an problem that I don’t know how to solve. I’ve taken the crystal structure (3F9P) from RCSB and parameterized the metal-containing center using MCPB.py, but I’m unable to energy minimize my structure. S…