Error at adding ions

User discussions
1

GROMACS version:
GROMACS modification: Yes/No
Here post your question
Hi,
pdb2gmx resulted in HIP state for His which was changed to His manually. But topol.top also needs to be modified accordingly.
Is there any way we can modify the protein.gro and topol.top without much manual intervention.
Thanks

2

You can interactively select protonation states of titratable residues when running pdb2gmx.