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

[Mark Abraham]

Hi

OK! I made https://redmine.gromacs.org/issues/2873

Mark

On Wed, 27 Feb 2019 at 00:36 Sergio Perez <sperezconesa at gmail.com> wrote:

> Hi,
> Thank you very much for the response. I would like to suggest this
> posibility as a  feature for future editions :)
> Sergio
>
> On Tue, Feb 26, 2019 at 11:36 PM Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > 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
> > > > > --
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> > > >
> > > >
> > > > --
> > > > Aditi
> > > > --
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