[gmx-users] When are .trr files essential?
Mark.Abraham at anu.edu.au
Fri Oct 12 10:03:23 CEST 2012
On 12/10/2012 6:27 PM, Jianguo Li wrote:
> One situation is the analysis that require velocities, such as calculating velocity autocorrelation function or lateral pressure.
Or forces, for some reason. Also see
>>> Hello Friends,
>>> I have two very specific queries regarding gromacs output files.
>>> 1) Since we can generate .xtc file during mdrun, Is is possible to
>>> stop generating .trr files, because it used to be very huge and less
>> "Less useful" depends on the application, but in many cases yes.
> Hello Eric,
> After generating 17 GB of trajectory data, I too am questioning my need for
> .trr files. Can you take a moment to describe those functions for which
> .trr files are essential?
> I can create the PDB files I need to perform visualizations, using trjconv
> and an .xtc file as input. Macroscopic system parameters are stored in .edr
> files, and can be extracted using g_energy. If I want to extend a completed
> run, the .cpt file that was written when the run finished allows me to do
> The only reason that I can see for creating a .trr file is if one might need
> to start from an EXACT point somewhere in the MIDDLE of a trajectory.
Yes, but even then you'd generally need .edr file information too.
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