All atoms have same residue number

GROMACS version:2020.3
GROMACS modification: No
Here post your question

Hi all,

When I minimized my system with gromacs2020.3, every atom in the output gro file has the same (=1) residue number. This caused some problems when I use mdtraj for analysis. My guess is that the renumbering is because I use position restraints on part of the system via restrained.itp. But this was not a problem with gromacs 2019.6 where only atoms in restrained.itp had the same residue number. Is there some fix to this problem?

1 Like

Hi Subin,

This is a bug in the recent version that we’re fixing here:

Most likely it will be part of the next bug-fix release in 2020 and is already fixed in the master branch for 2021.

Sorry for the inconvenience!

1 Like