GROMACS version:
GROMACS modification: Yes/No
Hi all.
I want to ask about the functionality of the “deform” option in different versions.
The system I am studying consist of pure isotactic polypropylene at the united atom level and I am deforming the box uniaxially along the x direction (the mdp file is attached). In the past, I was using GROMACS 2020 and everything was running smoothly. When I tried to use a later version, I figured out that versions 2021 and 2022,doesn’t work with the deform option -I saw another post discussing a similar issue. The simulation just stop. Version 2023 does work, but it gives a warning that “Pressure scaling more than 1%…”. My question is why do I get this warning with version 2023, whereas with version 2020 I don’t? Should I pay attention to it or shall I ignore it? Thank you in advance.
stretch.mdp (1.9 KB)
The deform option has been improved significantly in GROMACS version 2024. I suggest to use that version.
Note that this might not necessarily solve your issue, but maybe it does.