[gmx-users] Check point file

[Mark Abraham]

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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