Re: [gmx-users] Resuming of the trajectory calculation

2013-02-14 Thread Felipe Pineda, PhD
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.

Re: [gmx-users] Resuming of the trajectory calculation

2013-02-14 Thread James Starlight
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

Re: [gmx-users] Resuming of the trajectory calculation

2013-02-14 Thread Felipe Pineda, PhD
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

Re: [gmx-users] Resuming of the trajectory calculation

2013-02-14 Thread James Starlight
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

Re: [gmx-users] Resuming of the trajectory calculation

2013-02-14 Thread Felipe Pineda, PhD
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:

[gmx-users] Resuming of the trajectory calculation

2013-02-13 Thread James Starlight
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