Continuation simulation in different GROMACS version

[JakubH]

GROMACS version: 2018.4 and 2018.2
GROMACS modification: No
I have a question is it possible to continue simulation in different gromacs versions? I know that this is impossible for very old and new version together. For example I start with GROMACS 5.0.3 and then I want to continue with 2018.2. I know that this is impossible, but what about GROMACS 2018.4 and for example GROMACS 2018,2. Or 2020.2 and 2020.4 etc.? Is it possible and ok?

[jalemkul]

@JakubH

For example I start with GROMACS 5.0.3 and then I want to continue with 2018.2. I know that this is impossible

You can always continue an old run with a newer version, but not the other way around. I’d say it’s a really bad idea from a scientific continuity/integrity perspective, especially with such a massive jump in versions.

@JakubH

I know that this is impossible, but what about GROMACS 2018.4 and for example GROMACS 2018,2

As noted above, you can’t go backwards.

@JakubH

Or 2020.2 and 2020.4 etc.

This you could do, and would probably be OK since you’re only differing in patch release versions. I would never split a simulation between major versions, and if I was a reviewer of such a paper, I would have a big problem with that, as well.

[JakubH]

Thank you so much @jalemkul.