Is it OK to continue the simulation with a different version of GROMACS?

User discussions
1

Hi. I’m using GROMACS 2020 but now I want to install GROMACS 2018.x.
After installing the old version, should I start the simulation from the beginning or it’s OK to continue it?

2

This researchgate thread says GROMACS is forward, but not backward compatible. i.e. you could run a 2018.x simulation with 2020 but not vice versa. https://www.researchgate.net/post/Can_I_change_Gromacs_version_for_analysis

I tried to run a 2016.5 simulation with 2020.3 and got an error saying the structure wasn’t adequately equilibrated, so clearly even the forward compatibility has limits, but in my case the program let me know that I was doing something wrong, so it might not hurt to try.

3

@novalex
Thank you.