[gmx-users] To trjcat or not to trjcat

[Mark Abraham]

Hi,

You wanted automatic, which Justin's sequence achieves via writing a
script. But you can render trjcat non-interactive and that might be easier.
See http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

Probably you can make your life even easier in future by judicious use of
init-time in the mdp files for your "restarts."

Mark

On Fri, 16 Dec 2016 02:14 Alex <nedomacho at gmail.com> wrote:

> Since the first frame of trajectory (N+1) will be the same as the last
> frame of trajectory N, then you need to do two things:
>
> >
> > 1. Use trjconv -b 50 to remove the first frame from all but the first
> > trajectory.  This eliminates the duplicate frames.
> > 2. Then use trjconv -t0 to set a new start time for each trajectory.
> > This is easily done as part of a loop in a shell script.
> > 3. trjcat
> > 4. Profit?
> >
> > -Justin
> >
> This sounds like exactly what I wanted, thank you!
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