Changes in input parameter files

User discussions
1

GROMACS version: 2021
GROMACS modification: Yes/No
Here post your question : In the gromacs tutorials page for a protein in water, in the input parameter files from energy minimization to npt equilibration steps, its given for 100 ps and for the production run it’s given for 1 ns. I want to run the MD simulation for 100 ns. So do I need to change this time step in all input parameter files or only in that of MD production run step?

2

You only need to change the input parameters of the simulation you want to extend. So, if you want to extend the production run from 1 ns to 100 ns you only need to modify the production run mdp file.

3

Thank you for the help.