[gmx-users] Dividing an MD run

Guillem Prats Ejarque Guillem.Prats.Ejarque at uab.cat
Thu Mar 3 23:38:31 CET 2016


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


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