[gmx-users] Analysis of enssemble of MD trajectories

lloyd riggs lloyd.riggs at gmx.ch
Thu Sep 20 13:55:46 CEST 2012

Dear Dr.

I might be wrong, but I think you can use g_rms with two seperate trj files, and it takes the rms from the starting structure of the first one.  In which case you would have to decide which is the reference, and then just do it three times.

Theres also auxiliarry software which has plugins for this, such as VMD, Pymol, or even O run in some sort of batch.  In pymol I know it can be run as a script, but you need all saved pdb files extracted from each trj, so would be a bit large and pain.  with the VMD it has plugins for them, but I only played with it once.  If you only want to look at beginning and end rms from say the start and end for all traj-using just a couple pdb at either end would be easy in pymol and O.

There is also these new tools I found in Bio R (its called Bio3D if you look on the web for the freeware) , which are all scripts that I tried once, which work as well, mostly the take a reference structure and parse the pdbs output from a trj (if you write out each individually) but there values are different but directtly correlatable (ie say 1.6 from the former and something like 80% is cranked out by the later Vs 0.4 and 5% meaning no change)

Hope that helps, and if I am wrong about something somone corrects me.

Stephan Watkins

-------- Original-Nachricht --------
> Datum: Thu, 20 Sep 2012 14:06:40 +0400
> Von: James Starlight <jmsstarlight at gmail.com>
> An: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Betreff: [gmx-users] Analysis of enssemble of MD trajectories

> Dear Gromacs Users!
> I'm working with the enssemble of the MD trajectories calculated for
> the common protein with the differences in the initial conditions in
> the case of each trajectory.
> Now I'd like to perform analysis of that enssemble of data. For
> example I'de like to obtain RMSD as well as RMSF graphs calculated
> from all trajectories in one common graph for comparison of the
> dynamics of the systems.
> I've used  trjcat on my 4 trajectories to obtain one merged trajectory
> multi.xtc and than tried to calculate RMSD for that multi.xtc but the
> resulted graph was wrong.
> trjcat -f md_150ns.xtc md_320ns.xtc sd_125.xtc sd_75ns.xtc -cat -tu ps
> -o multi.xtc
> Is there any other way to do such analysis of several trajectories in
> common graph?
> James
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