[gmx-users] output control
tsjerkw at gmail.com
Mon Oct 12 17:49:51 CEST 2015
You only need a modified TPR file. There's no need to hassle with
structures, as that's all in the checkpoint file.
I have a TPR editor that allows changing things like nstxout. So you can
run the first part of the simulation, then modify the TPR nstxout and
nsteps, and continue the simulation from the last checkpoint file. If you
want, I can send that.
On Oct 12, 2015 5:35 PM, "Maryam Kowsar" <maryam.kowsar at gmail.com> wrote:
> Thanks Mark and Pierre.
> I would rather try Mark's solution but I exactly dont understand what I
> should do now! I used 2 sets of commands
> tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
> mdrun -s next.tpr -cpi previous.cpt
> tpbcov -s -o new.tpr -extend 20
> grompp -f new.mdp(NSTXOUT=1) -c old.tpr -o new.tpr
> mdrun -s new.tpr -cpi
> which will generate 200G data!
> your help is needed!
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