[gmx-users] gmx trjconv trr xtc

[Dallas Warren]

.trr and .xtc are two different file formats, with the latter being
compressed.  Therefore, an .xtc file will be significantly smaller than a
.trr

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Tue, 12 Mar 2019 at 10:56, Alex <alexanderwien2k at gmail.com> wrote:

> Dear groamcs user,
> A system of mine contains two molecule type of A and B in water. Using
> gmx trjconv -f out.xtc -o out.last.5ns.trr I  first truncated the last 5ns
> of the system's XTC file as a TRR file and just selected the non-water
> contents so that the TRR file only has A and B. The TRR file is 4.4 GB.
> Then I applied again the "gmx trjconv -pbc cluster -center yes -f
> out.last.5ns.trr -o out.last.5ns.xtc" and again just non-water was chosen.
> I was expecting that the both out.last.5ns.trr and out.last.5ns.xtc would
> have the same size 4.4 GB as the material in both of them are just A and B,
> however, the out.last.5ns.xtc is just 1.4 GB!
> I wonder if that is normal? here I just care about the coordinates
> dynamically and not velocity, do you think I am loosing any coordinate in
> by the second command from out.last.5ns.trr to out.last.5ns.xtc?
>
> Regards
> Alex
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