GROMACS version: 2024
GROMACS modification: No
Here post your question:
Hello, I’m using the charmm36 ff, and I have a Methylated-Histidine in my protein. charmm36 includes MHS in the aminoacids.rtp, but this is not included in residuetypes.dat file, and pdb2gmx doesn’t recognize the residue. I add a newline for MHS in residuetypes.dat, as Protein, but pdb2gmx still doesn’t recognize the residue.
Is it correct to classify MHS as Protein?
Any idea to solve this problem?
Thanks in advance
Federica