[gmx-users] Check point file

[Alex]

Thanks Mark.
With not be able to append to the simulation files, you mean, I should not
use the "-cpi state.cpt" in the gmx mdrun, right? If so, then, the
simulation is a completely brand new simulation excepts that it use -c
case.80ns.gro file as starting frame from t = 0.0. Then does the
trjcat/eneconv used for later concatenation know that the new outputs
should be assigned to the time t = 8000*1*?

In the other case, if I use the -cpi state.cpt in the gmx mdrun, everything
are being continued from t = 100000.

Thank you.
Alex

On Mon, Jun 24, 2019 at 1:55 AM Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> No, that isn't meaningful. Follow
>
> http://manual.gromacs.org/current/user-guide/managing-simulations.html#changing-mdp-options-for-a-restart
> but
> for the -c option, pass a file containing the desired frame extracted from
> your .trr file. You will not be able to append to the simulation files, but
> once the simulation is complete, you can concatenate all the files with
> trjcat/eneconv.
>
> Mark
>
> On Sun, 23 Jun 2019 at 22:53, Alex <alexanderwien2k at gmail.com> wrote:
>
> > Dear all,
> > I have a 100 ns simulation, the case.100ns.xtc, case.100ns.trr,
> > case.100ns.cpt ... all are here,  I want to truncate the xtc file at 80
> ns
> > (case.80ns.xtc, case.80ns.trr) and continue it by using a new tpr file.
> > Everything is clear for me except the case.cpt file for which is not
> > possible to have the case.80ns.cpt unlike the case.80ns.xtc and trr.
> > So, I wonder if it is meaningful if I use the case.100ns.cpt,,
> > case.80ns.xtc and case.80ns.trr to continue from 80 ns point?
> >
> > Thank you.
> > Alex
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