[gmx-users] Does .xtc enough for all kind of analysis?
joao.henriques.32353 at gmail.com
Thu Sep 10 10:14:34 CEST 2015
Daily reminder that *Google is your friend*!
See ---> http://manual.gromacs.org/online/files.html
Honestly, I can't think of a single analysis that requires the .xtc only,
or even the .trr for that matter. Most analysis tools need to know about
the system topology among other things. Still, if disk space is not an
issue and you're uncertain as to what you'll be needing for future
analysis, saving the trajectory as a .trr is probably a good idea. As
Chandan pointed out, it saves x, v and f in binary, with full precision,
and is portable.
Personally, I never save .trr files, but that's *because I know that I
won't be needing them*. In fact, in most cases I don't even save solvent
coordinates, but I don't recommend doing that at all.
On Thu, Sep 10, 2015 at 7:48 AM, Tushar Ranjan Moharana <
tusharranjanmoharana at gmail.com> wrote:
> Hi everyone,
> Just has a general doubt. Does compressed coordinate file (.xtc) enough for
> all kind of analysis? If so then why we need a large .trr file? Is there
> any difference in quality of the data or performance during analysis?
> Thanks a lot, in advance, for your answer.
> "A society with free knowledge is better than a society with free food"
> Tushar Ranjan Moharana
> B. Tech, NIT Warangal
> Ph D Student, CCMB
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