[gmx-users] Dividing an MD run

[Guillem Prats Ejarque]

Hi,


I have to do a production MD in an HPC cluster and due to the company's policy I have to resubmit the job in the queue everyday. This is probably a stupid question, but, to resubmit it starting from the point where I left it, do I only have to run the MD again with the output files of the previous one, like this?


grompp -f remd.mdp -c md.gro -t md.cpt -p topol.top -n index.ndx -o remd.tpr

mdrun ....


or should I take into account anything else? Will I obtain the same results if I do the dynamic in a single run, or in several steps?


Thanks for your attention


Guillem