Can I start a new MD from same frame (coordinates and speeds) where previous one ended?
I mean situation when MD was successfully completed, but set time was not enough. I would like to continue where I left off.
Just continue from last MD checkpoint. Without restarting, without system equilibration and without repeating already calculated frames during previous MD.
It is not even necessary to combine both MD into one file.
Hi,
You can use the -cpi flag for mdrun to continue from a checkpoint (by default it will use state.cpt which is the last frame from your simulation if it finished normally), along with -nsteps to specify the number of steps to perform.
Petter
Yes, I know about it.
But in question, I would like to continue successfully completed MD, since time I set in mdp file turned out to be short.
-cpi will do exactly that along with -nsteps.
Hi,
You can use the command,
$ gmx convert-tpr -s previous.tpr -extend timetoextendby -o next.tpr
$ gmx mdrun -s next.tpr -cpi state.cpt -noappend