Very frequently it helps just to do some searches by your own and read
_carefully_ the documentation:
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations?highlight=extend
On 02/14/2013 08:13 AM, James Starlight wrote:
Dear Gromacs Users!
I have completed 100ns md trajectory.
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
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
Felipe,
thats works perfect! thank you!
James
2013/2/14 Felipe Pineda, PhD luis.pinedadecas...@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
Thank the documentation, which you should probably read more carefully
the next time. Reading comprehension and discrete thinking are key.
On 02/14/2013 10:59 AM, James Starlight wrote:
Felipe,
thats works perfect! thank you!
James
2013/2/14 Felipe Pineda, PhD luis.pinedadecas...@lnu.se:
Dear Gromacs Users!
I have completed 100ns md trajectory.
I 'd like to go on that simulation adding extra 100 ns to the existing
trajectory (with appending of both trajectories in single file during
that simulation)
If I do it just via
mdrun -v -cpi md -deffnm md
the simulation have not gone
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