Nstlist changing when running mdrun

User discussions
1

GROMACS version: 2024.3
GROMACS modification: No
Hi everyone,

I am running a simulation of a membrane protein embedded in a POPC membrane using CHARMM36m. I was wondering if anyone has some insight into why the nstlist value changes on its own. So far the simulations seems to behave normally. I get the following message:

Changing nstlist from 5 to 80, rlist from 1.2 to 1.364

Thank you!

2

The values are automatically changed to improve the performance. See Molecular dynamics parameters (.mdp options) - GROMACS 2024.3 documentation and Molecular dynamics parameters (.mdp options) - GROMACS 2024.3 documentation for some more information. As stated there, you can override the automatic tuning if there is any reason to do so.

3

Thank you MagnusL!