[gmx-users] Periodic saving of checkpoint file

Mark Abraham mark.j.abraham at gmail.com
Mon Nov 5 17:49:56 CET 2018


Since you are anyway intending to change the ensemble, you can just use
nstxout, nstvout and nstenergy to write output every 10ps. That content is
equivalent to that of the checkpoint. Use trjconv and eneconv afterwards to
split those up, and use them as inputs to grompp -e -t along with the
regular inputs.


On Mon, Nov 5, 2018 at 5:14 PM Nicolas Cheron <
nicolas.cheron.boulot at gmail.com> wrote:

> Dear all,
> I would like to run a long NVT simulation and save a checkpoint file every
> 10ps (in order to then run short NVE simulations from each checkpoint). Is
> there a way to save a .cpt file every 10ps in an automatic way?
> I can do it with other program, for example with Amber "ntwr=-5000" will
> save a new restart file every 5000 steps. For now with Gromacs, the only
> thing I have found is to write a loop where at each step I extend the
> simulation time of 10ps with convert-tpr, perform the 10ps simulation, save
> the .cpt, and then loop again.
> Thanks for your help.
> Nicolas
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list