[gmx-users] .trr file

[David van der Spoel]

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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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se