GROMACS version: 2019.4
GROMACS modification: No
I’m using the last GROMACS port of CHARMM36m for my system (charmm36-jul2020.ff). I found a small issue trying to use the [NH2] capping patch for the N-terminal of my peptide. It seems that a dihedral is missing since in my peptide the second residue from the N-terminal is a proline, so with a different atom type for the peptide nitrogen (N) than the peptide nitrogen of other residues (NH1). Since this dihedral is present:
NH2 CT1 C NH1 9 0.000000 0.000000 1
My guess is that to solve my issue it could be enough to add a dihedral as:
NH2 CT1 C N 9 0.000000 0.000000 1
Thanks for your suggestions and help.