[gmx-developers] rebuild the .traj file from .gro files

[hessb at mpip-mainz.mpg.de]

Hi,

gro files can also contain velocities, in that case there are
6 columuns of floating point numbers iso 3.
trjconv will also convert the velocities.

Restarting a trajectory from gro can be done with grompp.
You loose a bit of precision in the restart coordinates and velocities,
but for most purposes this is irrelevant.

Berk

>
>
> Ana West wrote:
>> Hello,
>>
>> I ran a series of important simulations and I do not have my topol.tpr
>> or traj.trr files anymore. I do however still have the confout.gro files
>> for all the frames composing my trajectories. Is there a way for me to
>> reconstruct my traj.trr files and the topol.tpr files from the
>> confout.gro files and topol.top files?
>>
>
> You can use trjconv to convert each .gro for every frame to a .trr format,
> then
> concatenate them with trjcat.  This will not, however, restore velocity
> information.  I also think that you will not have the same precision as
> the
> original .trr file.
>
> As for the .tpr, just run grompp again.
>
> -Justin
>
>> Using gmxdump I learned of the type of information contained in a binary
>> .tpr and .trr file. However, I do not seem to figure out how to convert
>> the ASCII files to their corresponding binary files. Do you guys have
>> any suggestions for me?
>>
>> Thank you,
>>
>> Ana
>>
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>
> --
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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