[gmx-users] Extract only last frame from a trr

Mark Abraham mark.j.abraham at gmail.com
Wed Aug 23 15:28:37 CEST 2017


That functionality would be convenient for you, but hasn't been written. I
suggest using gmx check to report on the details of the last frame, and use
that to construct input to trjconv.


On Tue, Aug 22, 2017 at 4:58 PM CLARK NICOLAS Joan <J.Clark-Nicolas at ed.ac.uk>

> Dear gmx users,
> Probably a silly question, but I have been having some trouble finding an
> answer.
> I would like to use trjconv to extract the last snapshot from the trr
> trajectory of a crashed simulation. Thing is, I want to do it with a script
> and without knowing exactly when the simulation crashed, so I am looking
> for an option in trjconv that makes it go directly to the last frame.
> Another way to do it, since my calculations crash due to LINCS WARNINGS
> (which I know the reason for), would be to gently terminate the calculation
> when I get the first warning and print the corresponding gro file.
> Is there any way to do it?
> Thanks,
> Joan
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