[gmx-users] When are .trr files essential? (was: Regarding Gromacs output files)

Jianguo Li ljggmx at yahoo.com.sg
Fri Oct 12 09:27:39 CEST 2012

One situation is the analysis that require velocities, such as calculating velocity autocorrelation function or lateral pressure.


From: Ladasky <blind.watchmaker at yahoo.com>
To: gmx-users at gromacs.org 
Sent: Friday, 12 October 2012, 13:25
Subject: [gmx-users] When are .trr files essential? (was: Regarding Gromacs output files)

Erik Marklund wrote
> On 11 okt 2012, at 16.17, R.Vidya Rajendran (10PHD013) wrote:
>> 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
>> useful.
> "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.

What other situations might I be missing?

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