GROMACS version: 2022.3
GROMACS modification: No
Hi everyone,
I am using CHARMM-GUI for the preparation of a protein which has copper ions inside its structure but I’m having some problems keeping them in their position during the simulation. In gromacs I usually introduce harmonic restraints but I don’t know how to do it within the topology file I obtain from CHARMM-GUI. For avoiding this problem I thought about introducing position restraints with #ifdef…#endif block in the topology and define = -DPOSRES in the mdp file. Is it generally an error using define = -DPOSRES and position restraints also in the md production step?