[gmx-users] Trajectory

[Dallas Warren]

I'd split the .xtc into two separate trajectories, 0-99 and 100-200 using:

gmx trjconv -f 0-200.xtc -o 0-99.xtc -e 99
gmx trjconv -f 0-200.xtc -o 100-200.xtc -b 100

Note actual time value for 99 will be 100 minus simulation time interval
that you save to the xtc

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 Fri, 19 Jul 2019 at 13:18, Alex <alexanderwien2k at gmail.com> wrote:

> Dear Gromacs user,
>
> I have a single 200 ns simulations's xtc-trajectory for which the
> "compressed-x-grps        = non-Water" option has been used for the first
> 100 ns of it, so that it contains no water molecule, while the second 100
> ns part of it contains water. The mdp file was change at 100 ns by removing
> the "compressed-x-grps        = non-Water".
>
> Now when I apply the gmx trjconv on this .xtc file the outputs are just
> from 0 to 100 ns irrespective of the .tpr file I use, I mean the 100 ns is
> last frame are read, but I need to extract data from after 100 to 200 ns
> too.
>
> So, I wonder if there is any way to save me from re-simulating?
>
> I already have the .trr file which contains all the atoms during the whole
> simulation but it has collected the data in a very low frequency respect to
> the xtc.
>
> Regards,
> Alex
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