GROMACS version: 2023
GROMACS modification: cp2k interface
I am performing QM/MM md simulations with gromacs-cp2k interface on a HPC cluster. I was wondering how could i restart a 24 hours finished md simulation for other 24 hours (this is the maximum wall clock time permitted).
You can use gmx mdrun to continue a simulation if it was stopped prematurely with the -cpi flag, this tutorial should be helpful