GROMACS version:Gromacs-2023 , Gromacs-2026
GROMACS modification: Yes/No
Hello,
I am working on a project to study the dielectric constant of the system. I used the gmx current tool to calculate the rotational and translational part of the system. We installed the gromacs 2026 version on our cluster. We previously used gromacs-2023 version. We compared the results from gmx current from both the version and both are differ significantly.
The simulation were tested using the same force field, same input and same machines.
Attached is the input script, the auto correlation function of rotational part.
This difference affect on the dielectric constant calculations.
Any suggestion why the results are different.
gromacs_dipole.txt (6.1 KB)
