Continue a simulation on different versions of gromacs

User discussions
1

GROMACS version: 2024.1 and 2022.3
GROMACS modification: No

I happened to run different equilibration steps of the same system on different versions of gromacs, specifically the first steps on gromacs version 2024.1 and the remaining ones on gromacs version 2022.3.
I used these command lines:

  1. gmx grompp
    -f step2_equilibration.mdp
    -c step1_equilibration.gro
    -r step0_input.gro
    -p topol.top
    -n index.ndx
    -o step2_equilibration.tpr
    -maxwarn 1
  2. gmx mdrun
    -deffnm step2_equilibration
    -v
    In short, I ran the next step giving as input the .gro file from the previous step, using a different .mdp file for each step and the remaining input files identical between the different steps. Then I ran some steps on a version of gromacs (2024.1) and continued with the last steps on an older version (2022.3), all using the two command lines written above.
    I did not receive any errors from GROMACS and from the results I did not notice anything abnormal, but I did have a doubt as to whether the equilibration thus obtained is reliable or not. Could you give me a confirmation that there is no problem in doing this?

I thank you in advance

2

Hi max01,

This should be fine. As long as you’re not using features that only one version knows (in which case you’d get an error from one of the grompp or mdrun calls), the results should be comparable, as both versions calculate the same things.

Best,
Carsten

3

Great, thanks for replying!