Migrating to newer GROMACS : Duplicate line found in or between hackblock and rtp entries

User discussions
1

GROMACS version: 2020.3

Hi all;

I’m migrating my workflows from 2018.6 to 2020.3 when I’ve noticed the above error ( WARNING: Duplicate line found in or between hackblock and rtp entries) is now appearing whilst pdb2gmx is running where it never did before. I’m using the AMBER99SB-ildn* force field with a custom residue. Given the topology is being successfully created is this something I need to worry about?

Best,
Matthew

2

If the topology is generated without error, then it’s just a case of pdb2gmx being noisy.