[gmx-users] Resuming of the trajectory calculation
Felipe Pineda, PhD
luis.pinedadecastro at lnu.se
Thu Feb 14 10:17:57 CET 2013
It's all about comprehending reading. If you look carefully at the
documentation again, you will find:
tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
mdrun -s next.tpr -cpi previous.cpt
What it's the right thing to do.
On 02/14/2013 10:11 AM, James Starlight wrote:
> I've already tried to do it in accordance to that instructions!
> firstly I've created new tpr file where I changed only duration of my simulation
> grompp -f ./mdps/md_sd.mdp -n index -c old.tpr -o new.tpr
> then I've launched mdrun
> mdrun -v -s new.tpr -cpi old.cpi -deffnm old -append
> where old is the name of all files from old simulation.
> after this mdrun produced new set of all files and backuped (to the
> #old) previous files. But I want to extend simuklation in my existing
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