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
http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume
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
that.
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.
Mark
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