Low Soo Mei wrote:
Hi all,
I am quite new to Gromacs and would like to ask why the full _restart_
file .trr is designed such that every frame's coordinates and
velocities are retained? In NAMD and Amber only the last frame's
coordinates and velocities are necessary for a restart. I mention this
because am wondering why it appears that the full .trr file is read when
grompping for my continuation run.
Unless the Gromacs analysis tools also use the .trr file for analysis,
in which case keeping data for every frame in the .trr makes more sense.
You can indeed do this as well.
The next version of gromacs will have separate checkpoint file for
continuation runs.
Thanks in advance.
Cheers,
Soo Mei
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