[gmx-users] trjcat eneconv time continuation

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 25 13:05:51 CEST 2011

On 4/25/2011 8:42 PM, David Rodríguez wrote:
> Hi,
> I am dealing with a special case of trajectory concatenation: I have 
> several equilibration trajectories that their times are always 
> restarted to 0, due employing different force constants for positional 
> restraints, but using the output structure of the previous step as 
> input anyway. Using trjcat, it obviously works when you do:
> trjcat -f traj1.xtc traj2.xtc traj3.xtc traj4.xtc traj5.xtc traj6.xtc 
> -o traj_all.xtc -settime
> and you interactively introduce 'c' (continue) for each case (there 
> are no overlapping frames). I haven't found a way to continue the 
> trajectory times without using -settime (neither -cat nor -keeplast), 
> with both versions 4.0.7 or 4.5. At the same time, I've tried to 
> introduce the 'c' value in a non-interactive way (as indicated in 
> http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive) 
> when using -settime, but it doesn't recognize it.
> I was wondering if there is a way to make the above mentioned 
> command-line to work non-interactively. The same applies for the 
> eneconv tool when concatenating .edr files.

Unfortunately, the advice you'd get from people here on the topic of how 
to make such commands work non-interactively is already on the link you 
provided. You're more likely to get effective help if you say exactly 
what you did and how you observed "it doesn't recognize it".


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