[gmx-users] output control

[Maryam Kowsar]

Yes of course! That would be so kind of you to send the editor and a brief
description of how it works.
Thanks a lot tsjerk.

On Monday, October 12, 2015, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Maryam,
>
> 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.
>
> Cheers,
>
> Tsjerk
> On Oct 12, 2015 5:35 PM, "Maryam Kowsar" <maryam.kowsar at gmail.com
> <javascript:;>> 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
> >
> > OR
> >
> >  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!
> >
> > Thanks.
> >
> >
> > ​
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