[gmx-users] Resuming of the trajectory calculation

James Starlight jmsstarlight at gmail.com
Thu Feb 14 10:59:54 CET 2013


thats works perfect! thank you!


2013/2/14 Felipe Pineda, PhD <luis.pinedadecastro at lnu.se>:
> 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
>> files.
>> James
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