[gmx-users] Simple way to get last structure from trajectory.

[Mark Abraham]

Hi,

Unfortunately there is no simple way to get the last frame. Even gmx
trjconv -dump doesn't help unless you know quite well what time you seek.
So gmx check is your friend.

Mark

On Tue, 26 Feb 2019 at 08:08 Sergio Perez <sperezconesa at gmail.com> wrote:

> Yes, I understand that, in that case you know how long the simulation is.
> But what if I don't know how many frames the simulation has  can I access
> it directly? Or do I need to do a gmx check to see how long the trajectory
> is?
>
> On Tue, Feb 26, 2019 at 12:11 PM aditi singh <aditi225 at gmail.com> wrote:
>
> > You have to dump the last frame: for example*  -10000 *for a 10000ps/10ns
> > trajectory
> >
> > On Tue, Feb 26, 2019 at 4:31 PM Sergio Perez <sperezconesa at gmail.com>
> > wrote:
> >
> > > Dear gmx comunity,
> > >
> > > I have tried to get the last structure from a trajectory using:
> > >
> > > gmx_d trjconv -pbc mol -ur compact -s topol.tpr  -f
> > traj_comp.part0001.xtc
> > >   -o out.gro -n index.ndx -dump -1
> > >
> > > But I get the first structure. Maybe the -1 syntax that is used in
> python
> > > for example does not work here, althought the default value being -1
> > makes
> > > it a little confusing.
> > >
> > > I am using gmx 2018.1.
> > >
> > > In addition is there a way to get the last structure without knowing
> its
> > > frame number (like I intended to do). Just to make easier
> automatization.
> > >
> > > Thank you all very much and keep up the good work!
> > >
> > > Sergio Pérez-Conesa
> > > --
> > > 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.
> >
> >
> >
> > --
> > Aditi
> > --
> > 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.
> --
> 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.