GROMACS version: gromacsgpu 2022
GROMACS modification: Yes/No
I am running a 250ns simulation with daily runs of 30ns. However, due to power fluctuations, the simulation keeps restarting from the beginning. How can I prevent the simulation from starting over and instead continue from where it left off?
Dear @Khushboo
What do you mean to start over?
During the run, GROMACS produces various output files, and among these there is going to be one, which is a checkpoint file, that has the extension *.cpt (and possibly another one similar that is something like *_prev.cpt). You can continue from these checkpoint files by adding the flag -cpi checkpoint_file.cpt to mdrun, take a look at the manual.