[gmx-users] .trr file

Low Soo Mei lowsm at bii.a-star.edu.sg
Thu May 22 05:24:12 CEST 2008


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.

Thanks in advance.

Cheers,
Soo Mei



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